Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=73758 datafilename=mo_orbital_tifany-162489.out00-840107-2022-7-18-8:40:59
argument 1 = /people/bylaska/Work/SNWC/tifany-162489-perm/tifany-162489.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-162489-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-162489-perm
######################### START NWCHEM INPUT DECK - NWJOB 783139 ########################
#
# queue_nwchem_JobId: 62d41937cfd1bef6dd47151a
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-162489.nw
#nwchem_output tifany-162489.out00
#nwchem_done tifany-162489.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-162489-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 162489 ########################
#
# NWChemJobId: 62c4a8539767d2467905b34d
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Jul 5 14:08:23 2022
# - adding tag homolumoresubmitjob:73758:homolumoresubmitjob osmiles:P:osmiles to input deck.
#
# - pubchem_synonyms = ['7803-51-2', 'FW6947296I', 'Phosphine', 'phosphane', 'Hydrogen phosphide', 'Phosphorus trihydride', 'Phosphorus hydride', 'Phosphorwasserstoff', 'Fosforowodor', 'Gas-Ex-B', 'RCRA waste number P096', 'Trihydrogen phosphide', 'Phosp
#
# - queue_number = 162489
# - mformula = H4P1
# - name = /srv/arrows/Projects/Work/homolumo-73758.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} property{mo_coefficients}
# - smiles = P
# - csmiles = P
# - InChI = InChI=1S/H3P/h1H3
# - InChIKey = XYFCBTPGUUZFHI-UHFFFAOYSA-N
# - pubchem_cid = 24404
# - pubchem_smiles = P
# - pubchem_iupac = phosphane
# - pubchem_synonym0 = 7803-51-2
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
# H H
#
#
#
#
# __ __
# \__ __/
# \__ __/
# \__ __/
# \_ _/
#
#
#
#
# P
#
#
#
#
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
#
#
#
#
#
#
#
# H
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=H4P1 charge=1 mult=1"
#
#vtag= homolumoresubmitjob:73758:homolumoresubmitjob osmiles:P:osmiles
echo
start dft-b3lyp-162489
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
P 0.000004 -0.000000 0.000000
H -0.465643 0.917257 -0.945082
H -0.465638 -1.277096 -0.321830
H -0.465639 0.359835 1.266917
H 1.396924 -0.000002 0.000001
end
basis "ao basis" cartesian print
H library 6-311++G(2d,2p)
P library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.279000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-162489.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
9
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-162489.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
10
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 162489 ########################
# queue_name: nwchem :queue_name
# label:tifany-162489.nw curdir=raspberry:/Projects/ForTifany/tifany-162489 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-162489:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 783139 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = node297.local
program = /scratch/nwchem
date = Mon Jul 18 00:11:15 2022
compiled = Thu_Jul_14_23:58:04_2022
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-4026-g569e87ce0e
ga revision = 5.8.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-162489-perm/tifany-162489.nw
prefix = dft-b3lyp-162489.
data base = /people/bylaska/Work/SNWC/tifany-162489-perm/dft-b3lyp-162489.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-162489-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-162489-perm
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=H4P1 charge=1 mult=1
---------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 P 15.0000 0.00000063 0.00000032 -0.00000032
2 H 1.0000 -0.46564637 0.91725732 -0.94508232
3 H 1.0000 -0.46564137 -1.27709568 -0.32183032
4 H 1.0000 -0.46564237 0.35983532 1.26691668
5 H 1.0000 1.39692063 -0.00000168 0.00000068
Atomic Mass
-----------
P 30.973760
H 1.007825
Effective nuclear repulsion energy (a.u.) 24.1209450621
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
XYZ format geometry
-------------------
5
geometry
P 0.00000063 0.00000032 -0.00000032
H -0.46564637 0.91725732 -0.94508232
H -0.46564137 -1.27709568 -0.32183032
H -0.46564237 0.35983532 1.26691668
H 1.39692063 -0.00000168 0.00000068
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 P | 2.63978 | 1.39691
3 H | 1 P | 2.63979 | 1.39691
4 H | 1 P | 2.63979 | 1.39692
5 H | 1 P | 2.63980 | 1.39692
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 P | 3 H | 109.47
2 H | 1 P | 4 H | 109.47
2 H | 1 P | 5 H | 109.47
3 H | 1 P | 4 H | 109.47
3 H | 1 P | 5 H | 109.47
4 H | 1 P | 5 H | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (spherical)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
P (Phosphorous)
---------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.74924000E+04 0.000781
1 S 1.16058000E+04 0.006068
1 S 2.64596000E+03 0.031160
1 S 7.54976000E+02 0.123431
1 S 2.48755000E+02 0.378209
1 S 9.11565000E+01 0.563262
2 S 9.11565000E+01 0.160255
2 S 3.62257000E+01 0.627647
2 S 1.52113000E+01 0.263849
3 S 4.79417000E+00 1.000000
4 S 1.80793000E+00 1.000000
5 S 3.56816000E-01 1.000000
6 S 1.14783000E-01 1.000000
7 P 3.84843000E+02 0.009206
7 P 9.05521000E+01 0.069874
7 P 2.91339000E+01 0.292470
7 P 1.08862000E+01 0.728103
8 P 4.35259000E+00 0.628349
8 P 1.77706000E+00 0.428044
9 P 6.97005000E-01 1.000000
10 P 2.53532000E-01 1.000000
11 P 6.84930000E-02 1.000000
12 S 3.48000000E-02 1.000000
13 P 3.48000000E-02 1.000000
14 D 1.10000000E+00 1.000000
15 D 2.75000000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
P 6-311++G(2d,2p) 15 35 7s6p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=H4P1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
P 6-311++G(2d,2p) 15 35 7s6p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000119 0.00000060 -0.00000060 2.279
2 -0.87994404 1.73336499 -1.78594661 1.172
3 -0.87993460 -2.41336090 -0.60817111 1.172
4 -0.87993648 0.67999015 2.39412538 1.172
5 2.63979722 -0.00000318 0.00000129 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 40, 0 ) 0
3 ( 38, 0 ) 0
4 ( 39, 0 ) 0
5 ( 36, 0 ) 0
number of -cosmo- surface points = 265
molecular surface = 68.183 angstrom**2
molecular volume = 46.327 angstrom**3
G(cav/disp) = 1.201 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 15.000 2.279
2 1.000 1.172
3 1.000 1.172
4 1.000 1.172
5 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
P 1.00 88 11.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 268
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 *** iters *** 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: -342.64974827
Renormalizing density from 19.00 to 18
Non-variational initial energy
------------------------------
Total energy = -331.392487
1-e energy = -493.301506
2-e energy = 137.788074
HOMO = -0.938825
LUMO = -0.268625
Time after variat. SCF: 3.0
Time prior to 1st pass: 3.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255018
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -343.2988006864 -3.67D+02 1.40D-02 5.56D+00 3.4
d= 0,ls=0.0,diis 2 -343.3953604535 -9.66D-02 6.58D-03 1.86D+00 3.8
d= 0,ls=0.0,diis 3 -343.4825128963 -8.72D-02 1.10D-03 1.08D-02 4.2
d= 0,ls=0.0,diis 4 -343.4839010878 -1.39D-03 2.29D-04 7.01D-04 4.5
d= 0,ls=0.0,diis 5 -343.4840033515 -1.02D-04 1.74D-05 6.86D-08 4.9
d= 0,ls=0.0,diis 6 -343.4840033712 -1.97D-08 7.00D-07 1.42D-09 5.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253930
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -343.6011126805 -1.17D-01 4.46D-04 4.99D-04 6.0
d= 0,ls=0.0,diis 2 -343.6012806572 -1.68D-04 6.64D-05 1.38D-05 6.6
d= 0,ls=0.0,diis 3 -343.6012820662 -1.41D-06 1.37D-05 3.27D-06 7.2
d= 0,ls=0.0,diis 4 -343.6012823211 -2.55D-07 2.84D-06 1.92D-07 7.7
Total DFT energy = -343.601282321094
One electron energy = -512.293602837245
Coulomb energy = 173.226965040492
Exchange-Corr. energy = -24.480466705680
Nuclear repulsion energy = 24.120945062142
COSMO energy = -4.175122880804
Numeric. integr. density = 17.999990908502
Total iterative time = 4.8s
COSMO solvation results
-----------------------
gas phase energy = -343.484003371202
sol phase energy = -343.601282321094
(electrostatic) solvation energy = 0.117278949892 ( 73.59 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-7.714860D+01
MO Center= 6.5D-07, 3.1D-07, -3.1D-07, r^2= 4.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.645958 1 P s 1 0.419066 1 P s
Vector 2 Occ=2.000000D+00 E=-6.647482D+00
MO Center= 9.0D-06, -5.1D-06, 2.1D-06, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.594938 1 P s 3 0.511535 1 P s
2 -0.312233 1 P s 1 -0.120007 1 P s
5 0.061360 1 P s 22 0.033757 1 P s
Vector 3 Occ=2.000000D+00 E=-4.807547D+00
MO Center= 4.3D-05, -1.6D-05, -1.1D-06, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.659860 1 P px 7 0.395244 1 P px
11 0.167776 1 P py 8 0.100495 1 P py
13 0.054673 1 P px
Vector 4 Occ=2.000000D+00 E=-4.807537D+00
MO Center= -2.2D-05, -2.0D-05, 2.5D-05, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.541901 1 P py 12 0.390124 1 P pz
8 0.324590 1 P py 9 0.233677 1 P pz
10 -0.133295 1 P px 7 -0.079842 1 P px
14 0.044898 1 P py 15 0.032323 1 P pz
Vector 5 Occ=2.000000D+00 E=-4.807526D+00
MO Center= -2.3D-05, 3.9D-05, -2.6D-05, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.558003 1 P pz 11 -0.376584 1 P py
9 0.334235 1 P pz 8 -0.225568 1 P py
10 0.102170 1 P px 7 0.061198 1 P px
15 0.046231 1 P pz 14 -0.031200 1 P py
Vector 6 Occ=2.000000D+00 E=-7.415568D-01
MO Center= 6.8D-04, -5.2D-04, 2.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.563958 1 P s 4 -0.335153 1 P s
6 0.296915 1 P s 3 -0.185045 1 P s
37 0.107390 2 H s 47 0.107577 3 H s
57 0.107457 4 H s 67 0.107667 5 H s
22 -0.106176 1 P s 2 0.087453 1 P s
Vector 7 Occ=2.000000D+00 E=-4.728816D-01
MO Center= 4.8D-01, -1.3D-01, 7.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.351146 1 P px 67 0.269334 5 H s
13 0.175918 1 P px 66 0.171085 5 H s
47 -0.146443 3 H s 10 -0.145092 1 P px
19 0.101590 1 P px 68 0.097496 5 H s
46 -0.093076 3 H s 57 -0.086453 4 H s
Vector 8 Occ=2.000000D+00 E=-4.726173D-01
MO Center= -2.4D-01, -2.5D-01, 2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.292679 1 P py 47 -0.225605 3 H s
57 0.215525 4 H s 18 0.205405 1 P pz
14 0.146429 1 P py 46 -0.143462 3 H s
56 0.137068 4 H s 11 -0.120792 1 P py
15 0.102789 1 P pz 12 -0.084791 1 P pz
Vector 9 Occ=2.000000D+00 E=-4.724317D-01
MO Center= -2.4D-01, 3.8D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.298610 1 P pz 37 -0.268876 2 H s
17 -0.196384 1 P py 36 -0.171245 2 H s
57 0.151420 4 H s 15 0.149161 1 P pz
12 -0.123075 1 P pz 14 -0.098065 1 P py
38 -0.096705 2 H s 56 0.096456 4 H s
Vector 10 Occ=0.000000D+00 E=-2.320666D-02
MO Center= 9.7D-03, -7.1D-03, 3.4D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.005880 1 P s 69 -1.073386 5 H s
49 -1.047385 3 H s 59 -1.038090 4 H s
39 -1.023772 2 H s 6 0.726220 1 P s
5 0.415497 1 P s 68 -0.225767 5 H s
48 -0.207233 3 H s 4 -0.201984 1 P s
Vector 11 Occ=0.000000D+00 E=-1.431426D-02
MO Center= 6.5D-02, -7.2D-02, 6.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.238021 2 H s 38 0.831129 2 H s
21 0.660241 1 P pz 20 -0.606415 1 P py
59 -0.597003 4 H s 49 -0.539529 3 H s
25 0.492952 1 P pz 24 -0.452509 1 P py
58 -0.410818 4 H s 48 -0.371821 3 H s
Vector 12 Occ=0.000000D+00 E=-1.422045D-02
MO Center= 5.7D-02, 8.3D-02, -4.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.129871 3 H s 59 -0.921763 4 H s
48 0.763485 3 H s 20 0.655017 1 P py
58 -0.622493 4 H s 21 0.588817 1 P pz
24 0.488179 1 P py 25 0.439209 1 P pz
17 0.298666 1 P py 18 0.268328 1 P pz
Vector 13 Occ=0.000000D+00 E=-1.416191D-02
MO Center= -1.2D-01, -1.2D-02, -2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.232051 5 H s 19 -0.879005 1 P px
68 0.845128 5 H s 59 -0.673061 4 H s
23 -0.654765 1 P px 58 -0.440527 4 H s
16 -0.401130 1 P px 39 -0.383322 2 H s
49 -0.268184 3 H s 38 -0.245519 2 H s
Vector 14 Occ=0.000000D+00 E= 3.972535D-02
MO Center= 4.5D-01, -1.3D-01, 2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.901009 5 H s 23 0.830911 1 P px
49 -0.503171 3 H s 19 -0.469846 1 P px
59 -0.341441 4 H s 24 0.228376 1 P py
20 -0.128838 1 P py 16 -0.124803 1 P px
68 -0.112772 5 H s 25 -0.104729 1 P pz
Vector 15 Occ=0.000000D+00 E= 3.989417D-02
MO Center= -2.4D-01, -2.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.764789 3 H s 59 0.737008 4 H s
24 0.696938 1 P py 25 0.509092 1 P pz
20 -0.394573 1 P py 21 -0.288167 1 P pz
39 0.168672 2 H s 69 -0.134847 5 H s
23 -0.127834 1 P px 17 -0.103855 1 P py
Vector 16 Occ=0.000000D+00 E= 4.000092D-02
MO Center= -2.1D-01, 3.8D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.923701 2 H s 25 -0.703000 1 P pz
24 0.473815 1 P py 59 -0.468198 4 H s
21 0.398643 1 P pz 20 -0.268634 1 P py
69 -0.227068 5 H s 23 -0.218573 1 P px
49 -0.206864 3 H s 19 0.123266 1 P px
Vector 17 Occ=0.000000D+00 E= 9.177383D-02
MO Center= 3.8D-03, -3.9D-03, 1.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.805655 1 P s 69 -3.435203 5 H s
49 -3.404172 3 H s 59 -3.382655 4 H s
39 -3.350213 2 H s 6 -2.296433 1 P s
68 0.624911 5 H s 48 0.619211 3 H s
58 0.614942 4 H s 38 0.608180 2 H s
Vector 18 Occ=0.000000D+00 E= 1.015688D-01
MO Center= -1.3D-02, 1.9D-02, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.915188 2 H s 25 3.967790 1 P pz
59 -3.863862 4 H s 24 -2.908489 1 P py
49 -2.264755 3 H s 21 -1.469887 1 P pz
38 -1.461700 2 H s 20 1.077351 1 P py
58 0.815697 4 H s 69 -0.732581 5 H s
Vector 19 Occ=0.000000D+00 E= 1.016088D-01
MO Center= -1.1D-02, -1.5D-02, 7.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.519630 3 H s 59 -4.963988 4 H s
24 3.997991 1 P py 25 2.855086 1 P pz
20 -1.480781 1 P py 48 -1.377795 3 H s
21 -1.057588 1 P pz 58 1.048632 4 H s
69 -0.851209 5 H s 39 -0.728303 2 H s
Vector 20 Occ=0.000000D+00 E= 1.016668D-01
MO Center= 1.8D-02, 1.3D-03, 4.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.055820 5 H s 23 -4.885802 1 P px
59 -3.435816 4 H s 49 -1.894504 3 H s
19 1.808962 1 P px 39 -1.793266 2 H s
68 -1.489963 5 H s 25 0.759726 1 P pz
58 0.726859 4 H s 48 0.401198 3 H s
Vector 21 Occ=0.000000D+00 E= 1.522827D-01
MO Center= -1.2D-03, 4.8D-04, -3.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 19.381043 1 P s 39 -4.415106 2 H s
49 -4.412215 3 H s 59 -4.411910 4 H s
69 -4.409068 5 H s 38 -1.468185 2 H s
48 -1.467980 3 H s 58 -1.468221 4 H s
68 -1.467836 5 H s 6 0.920459 1 P s
Vector 22 Occ=0.000000D+00 E= 2.030253D-01
MO Center= 1.5D-04, -4.4D-04, 2.6D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.395935 1 P d 1 32 -0.374937 1 P d -1
31 0.352251 1 P d -2 43 0.146539 2 H px
55 0.140089 3 H pz 64 -0.134044 4 H py
75 -0.116732 5 H pz 74 0.103851 5 H py
29 0.095567 1 P d 1 27 -0.090504 1 P d -1
Vector 23 Occ=0.000000D+00 E= 2.031778D-01
MO Center= -4.1D-04, 2.1D-04, -1.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.395634 1 P d -2 34 -0.352036 1 P d 1
33 0.325421 1 P d 0 35 0.187801 1 P d 2
53 -0.130254 3 H px 63 0.123811 4 H px
74 0.116634 5 H py 44 -0.109908 2 H py
45 -0.109800 2 H pz 75 0.103799 5 H pz
Vector 24 Occ=0.000000D+00 E= 2.502231D-01
MO Center= 9.3D-02, -2.7D-02, 6.5D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.169339 1 P px 23 -1.568160 1 P px
16 -0.847403 1 P px 20 0.592408 1 P py
24 -0.427838 1 P py 68 0.389989 5 H s
21 -0.289132 1 P pz 17 -0.231475 1 P py
48 -0.214811 3 H s 25 0.208814 1 P pz
Vector 25 Occ=0.000000D+00 E= 2.504746D-01
MO Center= -5.0D-02, -5.2D-02, 4.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.829489 1 P py 24 -1.321421 1 P py
21 1.303103 1 P pz 25 -0.940985 1 P pz
17 -0.713763 1 P py 18 -0.508724 1 P pz
48 -0.331816 3 H s 19 -0.326215 1 P px
58 0.313544 4 H s 23 0.235712 1 P px
Vector 26 Occ=0.000000D+00 E= 2.506031D-01
MO Center= -4.2D-02, 7.8D-02, -5.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.839146 1 P pz 25 -1.328587 1 P pz
20 -1.208369 1 P py 24 0.872989 1 P py
18 -0.716286 1 P pz 19 0.573307 1 P px
17 0.470443 1 P py 23 -0.413999 1 P px
38 -0.388869 2 H s 16 -0.223925 1 P px
Vector 27 Occ=0.000000D+00 E= 3.979018D-01
MO Center= -1.4D-01, 5.6D-02, -1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.342467 2 H s 38 4.062780 2 H s
20 -3.328586 1 P py 49 3.070950 3 H s
24 2.912923 1 P py 48 -2.924018 3 H s
21 2.314831 1 P pz 25 -2.025990 1 P pz
59 1.571194 4 H s 58 -1.510772 4 H s
Vector 28 Occ=0.000000D+00 E= 3.979432D-01
MO Center= -1.2D-01, -9.8D-02, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -3.823423 4 H s 49 3.655500 3 H s
58 3.611884 4 H s 48 -3.436872 3 H s
21 -3.284636 1 P pz 25 2.874029 1 P pz
20 -2.205596 1 P py 24 1.929622 1 P py
39 1.291274 2 H s 38 -1.208867 2 H s
Vector 29 Occ=0.000000D+00 E= 3.980185D-01
MO Center= 2.6D-01, 4.0D-02, 4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.646929 5 H s 68 4.430220 5 H s
19 -3.947560 1 P px 23 3.453400 1 P px
59 2.472209 4 H s 58 -2.279326 4 H s
39 1.682019 2 H s 38 -1.534831 2 H s
20 0.766861 1 P py 24 -0.670758 1 P py
Vector 30 Occ=0.000000D+00 E= 4.121849D-01
MO Center= -7.8D-03, 4.8D-03, -2.7D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.930884 1 P s 38 -2.304438 2 H s
58 -2.261659 4 H s 48 -2.242827 3 H s
68 -2.194262 5 H s 69 -1.891198 5 H s
49 -1.841408 3 H s 59 -1.821664 4 H s
39 -1.777441 2 H s 6 1.725591 1 P s
Vector 31 Occ=0.000000D+00 E= 5.914185D-01
MO Center= -7.0D-06, -1.8D-04, 4.0D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.008000 1 P s 6 -7.315632 1 P s
5 2.668941 1 P s 39 -2.354298 2 H s
49 -2.353246 3 H s 59 -2.353495 4 H s
69 -2.351522 5 H s 38 1.177310 2 H s
48 1.176182 3 H s 58 1.176411 4 H s
Vector 32 Occ=0.000000D+00 E= 6.296142D-01
MO Center= 1.8D-01, -3.1D-01, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.538361 3 H px 63 -0.518865 4 H px
74 0.479129 5 H py 75 0.436784 5 H pz
64 -0.335019 4 H py 55 -0.322951 3 H pz
54 -0.114707 3 H py 65 -0.095579 4 H pz
44 -0.028192 2 H py
Vector 33 Occ=0.000000D+00 E= 6.299109D-01
MO Center= 2.3D-01, 2.1D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.635126 2 H px 75 0.488674 5 H pz
74 -0.466462 5 H py 63 -0.322358 4 H px
53 -0.313265 3 H px 55 -0.209145 3 H pz
44 0.189453 2 H py 54 0.166537 3 H py
65 -0.148987 4 H pz 45 -0.128784 2 H pz
Vector 34 Occ=0.000000D+00 E= 6.304464D-01
MO Center= -4.0D-01, 1.0D-01, -4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.550424 4 H py 55 0.535069 3 H pz
45 -0.479750 2 H pz 44 -0.471836 2 H py
65 -0.222253 4 H pz 54 -0.184016 3 H py
63 -0.181493 4 H px 75 0.170682 5 H pz
53 0.136661 3 H px 74 0.107301 5 H py
Vector 35 Occ=0.000000D+00 E= 6.485416D-01
MO Center= 4.8D-01, -1.7D-01, 7.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.953148 5 H s 68 -1.687685 5 H s
69 1.239838 5 H s 47 -1.164804 3 H s
35 -1.126690 1 P d 2 48 1.006505 3 H s
49 -0.738921 3 H s 16 -0.712198 1 P px
57 -0.644955 4 H s 58 0.557336 4 H s
Vector 36 Occ=0.000000D+00 E= 6.487332D-01
MO Center= -2.4D-01, -2.5D-01, 1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.671212 3 H s 57 -1.475998 4 H s
48 -1.443089 3 H s 58 1.275575 4 H s
49 1.060203 3 H s 33 0.988539 1 P d 0
59 -0.936798 4 H s 37 -0.656521 2 H s
17 0.640306 1 P py 31 -0.624461 1 P d -2
Vector 37 Occ=0.000000D+00 E= 6.488052D-01
MO Center= -2.4D-01, 4.2D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.940534 2 H s 38 -1.676525 2 H s
57 -1.271848 4 H s 39 1.231342 2 H s
58 1.097700 4 H s 32 0.970020 1 P d -1
59 -0.806788 4 H s 18 0.660319 1 P pz
34 0.643277 1 P d 1 67 -0.421832 5 H s
Vector 38 Occ=0.000000D+00 E= 8.585601D-01
MO Center= 1.7D-01, -2.3D-01, -2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.118569 1 P pz 32 -0.947096 1 P d -1
18 -0.847981 1 P pz 37 -0.772622 2 H s
55 -0.722498 3 H pz 57 0.724559 4 H s
75 -0.720736 5 H pz 45 -0.691366 2 H pz
65 -0.683730 4 H pz 34 -0.630523 1 P d 1
Vector 39 Occ=0.000000D+00 E= 8.587504D-01
MO Center= 2.0D-01, 2.4D-01, -5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.147887 1 P py 33 -0.884316 1 P d 0
17 -0.871925 1 P py 47 -0.856160 3 H s
74 -0.741451 5 H py 44 -0.726735 2 H py
64 -0.728701 4 H py 54 -0.697409 3 H py
31 0.650095 1 P d -2 24 -0.628529 1 P py
Vector 40 Occ=0.000000D+00 E= 8.588363D-01
MO Center= -3.7D-01, -1.4D-02, 7.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.237653 1 P px 35 -1.119846 1 P d 2
16 -0.940208 1 P px 67 0.935459 5 H s
63 -0.796067 4 H px 43 -0.787716 2 H px
53 -0.791109 3 H px 73 -0.745060 5 H px
23 -0.677757 1 P px 33 0.476518 1 P d 0
Vector 41 Occ=0.000000D+00 E= 9.759292D-01
MO Center= -1.3D-03, 7.1D-04, -1.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.790201 1 P d 1 32 0.728069 1 P d -1
43 0.728827 2 H px 55 0.704333 3 H pz
31 -0.655752 1 P d -2 64 -0.654551 4 H py
75 -0.594298 5 H pz 74 0.493230 5 H py
63 -0.411693 4 H px 53 -0.313708 3 H px
Vector 42 Occ=0.000000D+00 E= 9.761990D-01
MO Center= -2.1D-03, 1.4D-03, -6.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.787789 1 P d -2 53 0.658508 3 H px
34 -0.654425 1 P d 1 33 0.633793 1 P d 0
63 -0.602507 4 H px 74 -0.593166 5 H py
45 0.552634 2 H pz 44 0.541972 2 H py
75 -0.492573 5 H pz 35 0.365160 1 P d 2
Vector 43 Occ=0.000000D+00 E= 1.241582D+00
MO Center= 8.3D-03, -4.3D-03, 9.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.890952 1 P s 22 1.670504 1 P s
68 -1.647939 5 H s 48 -1.631888 3 H s
38 -1.616215 2 H s 58 -1.622932 4 H s
5 1.305972 1 P s 73 1.135733 5 H px
54 -1.024845 3 H py 65 1.009713 4 H pz
Vector 44 Occ=0.000000D+00 E= 1.272908D+00
MO Center= 4.9D-01, -1.3D-01, -1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.529947 1 P px 68 -2.924058 5 H s
73 2.515045 5 H px 67 -2.380387 5 H s
19 2.189908 1 P px 35 2.025894 1 P d 2
69 2.020240 5 H s 48 1.602670 3 H s
23 -1.523004 1 P px 54 1.339784 3 H py
Vector 45 Occ=0.000000D+00 E= 1.273025D+00
MO Center= -2.3D-01, -7.2D-02, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.501029 1 P py 38 -2.401222 2 H s
48 2.341686 3 H s 20 2.171566 1 P py
37 -1.946754 2 H s 47 1.906644 3 H s
54 1.763175 3 H py 39 1.647955 2 H s
49 -1.618353 3 H s 45 -1.522886 2 H pz
Vector 46 Occ=0.000000D+00 E= 1.273064D+00
MO Center= -2.7D-01, 2.1D-01, 3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.590282 1 P pz 58 -2.837724 4 H s
57 -2.305897 4 H s 21 2.226522 1 P pz
65 2.170674 4 H pz 59 1.954362 4 H s
38 1.734856 2 H s 25 -1.548579 1 P pz
37 1.409573 2 H s 34 1.270117 1 P d 1
Vector 47 Occ=0.000000D+00 E= 1.608141D+00
MO Center= 4.9D-02, -1.4D-02, 9.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.008223 1 P px 13 -1.983563 1 P px
67 -1.926448 5 H s 17 1.301091 1 P py
35 1.122607 1 P d 2 18 -1.114170 1 P pz
47 1.090669 3 H s 57 0.966861 4 H s
73 0.951209 5 H px 14 -0.643842 1 P py
Vector 48 Occ=0.000000D+00 E= 1.608321D+00
MO Center= -3.1D-02, -3.1D-02, 3.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.221445 1 P py 18 2.927500 1 P pz
57 -1.711964 4 H s 47 1.702355 3 H s
14 -1.594081 1 P py 15 -1.448690 1 P pz
33 1.008108 1 P d 0 65 0.789077 4 H pz
54 0.769874 3 H py 31 -0.586917 1 P d -2
Vector 49 Occ=0.000000D+00 E= 1.608356D+00
MO Center= -1.7D-02, 4.4D-02, -4.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.031360 1 P pz 17 -2.632595 1 P py
37 2.088318 2 H s 16 1.697520 1 P px
15 -1.500163 1 P pz 14 1.302833 1 P py
32 1.034040 1 P d -1 13 -0.839832 1 P px
67 -0.815823 5 H s 57 -0.723057 4 H s
Vector 50 Occ=0.000000D+00 E= 1.887288D+00
MO Center= 2.9D-02, -3.0D-02, -5.7D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.901862 1 P d 2 35 -0.634836 1 P d 2
16 0.528742 1 P px 27 -0.421361 1 P d -1
67 0.423108 5 H s 73 0.417315 5 H px
47 -0.383259 3 H s 54 0.363339 3 H py
17 0.354954 1 P py 26 -0.343178 1 P d -2
Vector 51 Occ=0.000000D+00 E= 1.887297D+00
MO Center= -4.5D-03, 3.5D-02, -4.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.738456 1 P d -1 32 -0.519366 1 P d -1
37 -0.499580 2 H s 30 0.447346 1 P d 2
17 -0.417071 1 P py 26 0.403002 1 P d -2
38 0.402266 2 H s 28 -0.369682 1 P d 0
18 0.351400 1 P pz 45 0.349404 2 H pz
Vector 52 Occ=0.000000D+00 E= 1.887323D+00
MO Center= -2.5D-02, -5.3D-03, 4.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.830285 1 P d 0 33 -0.584106 1 P d 0
18 0.531078 1 P pz 29 0.513638 1 P d 1
57 0.490175 4 H s 65 0.444655 4 H pz
58 -0.394249 4 H s 34 -0.361587 1 P d 1
17 0.338200 1 P py 26 -0.327275 1 P d -2
Vector 53 Occ=0.000000D+00 E= 1.983532D+00
MO Center= -9.8D-05, 7.8D-05, -8.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.822109 1 P d 1 32 0.774403 1 P d -1
31 -0.724041 1 P d -2 29 0.691388 1 P d 1
27 -0.651428 1 P d -1 26 0.608893 1 P d -2
43 0.367051 2 H px 55 0.350671 3 H pz
64 -0.334571 4 H py 75 -0.292438 5 H pz
Vector 54 Occ=0.000000D+00 E= 1.983614D+00
MO Center= -2.4D-04, 1.7D-04, -7.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.822024 1 P d -2 34 -0.723980 1 P d 1
26 -0.690967 1 P d -2 33 0.670948 1 P d 0
29 0.608592 1 P d 1 28 -0.564760 1 P d 0
35 0.387404 1 P d 2 30 -0.326022 1 P d 2
53 0.326451 3 H px 63 -0.308749 4 H px
Vector 55 Occ=0.000000D+00 E= 2.608808D+00
MO Center= 7.7D-01, -1.8D-01, 4.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 3.653859 5 H s 16 -2.562984 1 P px
47 -1.903894 3 H s 66 -1.430168 5 H s
68 -1.237071 5 H s 73 -1.230454 5 H px
57 -1.130289 4 H s 69 0.976822 5 H s
35 -0.824825 1 P d 2 46 0.744843 3 H s
Vector 56 Occ=0.000000D+00 E= 2.609115D+00
MO Center= -3.8D-01, -4.0D-01, 3.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.048634 3 H s 57 -2.920583 4 H s
17 2.102254 1 P py 18 1.517757 1 P pz
46 -1.193215 3 H s 56 1.142827 4 H s
48 -1.032140 3 H s 58 0.989196 4 H s
54 0.927075 3 H py 65 0.918761 4 H pz
Vector 57 Occ=0.000000D+00 E= 2.609377D+00
MO Center= -3.8D-01, 5.7D-01, -3.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.619152 2 H s 18 2.137533 1 P pz
57 -2.038899 4 H s 17 -1.468815 1 P py
36 -1.416175 2 H s 38 -1.225796 2 H s
47 -1.027418 3 H s 39 0.971169 2 H s
44 -0.815919 2 H py 56 0.798173 4 H s
Vector 58 Occ=0.000000D+00 E= 2.735119D+00
MO Center= -2.2D-03, 1.5D-03, -6.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.746220 1 P s 6 -2.654248 1 P s
37 1.754019 2 H s 47 1.747147 3 H s
57 1.749865 4 H s 67 1.742686 5 H s
39 -1.009109 2 H s 49 -1.010849 3 H s
59 -1.010138 4 H s 69 -1.011889 5 H s
Vector 59 Occ=0.000000D+00 E= 3.649049D+00
MO Center= 3.3D-03, -2.5D-03, 5.4D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.581770 2 H px 52 0.563895 3 H pz
61 -0.525674 4 H py 72 -0.476394 5 H pz
43 -0.429297 2 H px 55 -0.415669 3 H pz
71 0.401159 5 H py 64 0.387662 4 H py
75 0.351172 5 H pz 60 -0.327093 4 H px
Vector 60 Occ=0.000000D+00 E= 3.649179D+00
MO Center= 3.1D-03, -1.8D-03, 8.6D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.526374 3 H px 60 -0.484589 4 H px
71 -0.476222 5 H py 42 0.440256 2 H pz
41 0.432765 2 H py 72 -0.401276 5 H pz
53 -0.388529 3 H px 63 0.357690 4 H px
74 0.351274 5 H py 45 -0.324562 2 H pz
Vector 61 Occ=0.000000D+00 E= 3.742870D+00
MO Center= 1.9D-01, -3.2D-01, 2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.632458 3 H px 60 -0.575021 4 H px
71 0.573325 5 H py 72 0.471448 5 H pz
53 -0.390262 3 H px 61 -0.362741 4 H py
63 0.354767 4 H px 74 -0.354012 5 H py
52 -0.330826 3 H pz 75 -0.290975 5 H pz
Vector 62 Occ=0.000000D+00 E= 3.743054D+00
MO Center= 2.3D-01, 2.1D-01, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.716557 2 H px 72 0.574143 5 H pz
71 -0.501061 5 H py 43 -0.441866 2 H px
60 -0.393086 4 H px 75 -0.354455 5 H pz
50 -0.325873 3 H px 74 0.309447 5 H py
52 -0.263565 3 H pz 63 0.242705 4 H px
Vector 63 Occ=0.000000D+00 E= 3.743363D+00
MO Center= -4.1D-01, 1.0D-01, -2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.638074 4 H py 52 0.613076 3 H pz
42 -0.544761 2 H pz 41 -0.528374 2 H py
64 -0.393707 4 H py 55 -0.378548 3 H pz
45 0.336198 2 H pz 44 0.325699 2 H py
62 -0.251466 4 H pz 51 -0.200590 3 H py
Vector 64 Occ=0.000000D+00 E= 3.832839D+00
MO Center= 2.2D-01, -3.0D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.930801 1 P pz 18 0.845965 1 P pz
52 0.746799 3 H pz 72 0.696656 5 H pz
38 0.659421 2 H s 55 -0.631249 3 H pz
58 -0.589414 4 H s 75 -0.571220 5 H pz
25 -0.542686 1 P pz 61 -0.507563 4 H py
Vector 65 Occ=0.000000D+00 E= 3.832994D+00
MO Center= 1.8D-01, 2.0D-01, -7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.924307 1 P py 17 0.840221 1 P py
71 0.691403 5 H py 48 0.636097 3 H s
74 -0.566894 5 H py 61 0.546267 4 H py
42 0.542999 2 H pz 24 -0.538905 1 P py
45 -0.540716 2 H pz 58 -0.525520 4 H s
Vector 66 Occ=0.000000D+00 E= 3.833042D+00
MO Center= -4.2D-01, 1.0D-01, 8.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.994762 1 P px 16 0.903597 1 P px
68 -0.751586 5 H s 60 0.735728 4 H px
40 0.642815 2 H px 63 -0.598366 4 H px
50 0.589654 3 H px 23 -0.579950 1 P px
67 -0.563777 5 H s 69 0.553707 5 H s
Vector 67 Occ=0.000000D+00 E= 3.912831D+00
MO Center= 5.1D-03, -2.9D-03, 6.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.935294 1 P s 73 0.918885 5 H px
68 -0.884861 5 H s 38 -0.880223 2 H s
48 -0.882829 3 H s 58 -0.881142 4 H s
54 -0.837462 3 H py 65 0.828724 4 H pz
22 -0.806006 1 P s 70 -0.679806 5 H px
Vector 68 Occ=0.000000D+00 E= 3.971825D+00
MO Center= 9.0D-01, -2.2D-01, -2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.364920 5 H px 16 1.317334 1 P px
70 -1.111334 5 H px 68 -1.074600 5 H s
67 -0.699692 5 H s 54 0.670432 3 H py
69 0.644847 5 H s 48 0.571260 3 H s
19 0.553418 1 P px 51 -0.527474 3 H py
Vector 69 Occ=0.000000D+00 E= 3.972102D+00
MO Center= -4.4D-01, -4.7D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.139077 1 P py 54 1.055179 3 H py
65 0.935982 4 H pz 48 0.910781 3 H s
51 -0.865369 3 H py 58 -0.808900 4 H s
62 -0.750709 4 H pz 18 0.675662 1 P pz
47 0.592929 3 H s 49 -0.546431 3 H s
Vector 70 Occ=0.000000D+00 E= 3.972285D+00
MO Center= -4.7D-01, 7.0D-01, -2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.164597 1 P pz 38 1.038587 2 H s
45 0.885439 2 H pz 44 -0.869414 2 H py
65 0.780418 4 H pz 42 -0.736668 2 H pz
41 0.698964 2 H py 58 -0.684896 4 H s
37 0.676283 2 H s 17 -0.660879 1 P py
Vector 71 Occ=0.000000D+00 E= 7.000989D+00
MO Center= 3.8D-07, 7.3D-07, -6.4D-07, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.067305 1 P s 3 -2.537651 1 P s
5 -2.081574 1 P s 22 -1.476500 1 P s
6 0.765196 1 P s 2 0.447296 1 P s
39 0.373736 2 H s 49 0.373734 3 H s
59 0.373734 4 H s 69 0.373722 5 H s
Vector 72 Occ=0.000000D+00 E= 1.388837D+01
MO Center= -1.6D-03, 4.5D-04, -1.6D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.417444 1 P px 7 -1.151909 1 P px
13 -1.140837 1 P px 16 1.112975 1 P px
67 -0.425356 5 H s 11 0.412080 1 P py
8 -0.334883 1 P py 14 -0.331663 1 P py
17 0.323561 1 P py 12 -0.245818 1 P pz
Vector 73 Occ=0.000000D+00 E= 1.388839D+01
MO Center= 8.9D-04, 9.2D-04, -8.3D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.182038 1 P py 8 -0.960601 1 P py
14 -0.951372 1 P py 17 0.928141 1 P py
12 0.898266 1 P pz 9 -0.729990 1 P pz
15 -0.722976 1 P pz 18 0.705322 1 P pz
47 0.367607 3 H s 57 -0.354639 4 H s
Vector 74 Occ=0.000000D+00 E= 1.388840D+01
MO Center= 6.9D-04, -1.4D-03, 9.9D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.171358 1 P pz 9 -0.951922 1 P pz
15 -0.942776 1 P pz 18 0.919752 1 P pz
11 -0.819978 1 P py 8 0.666368 1 P py
14 0.659964 1 P py 17 -0.643846 1 P py
10 0.441526 1 P px 37 0.443556 2 H s
Vector 75 Occ=0.000000D+00 E= 1.631642D+02
MO Center= 6.1D-07, 3.1D-07, -3.2D-07, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.900759 1 P s 1 -1.550684 1 P s
3 -1.366543 1 P s 4 0.926361 1 P s
5 -0.458554 1 P s 22 -0.343975 1 P s
6 0.145068 1 P s 39 0.085029 2 H s
49 0.085029 3 H s 59 0.085029 4 H s
center of mass
--------------
x = 0.00000054 y = 0.00000027 z = -0.00000027
moments of inertia (a.u.)
------------------
18.727973970576 0.000021152788 -0.000009095431
0.000021152788 18.728127526296 -0.000020889722
-0.000009095431 -0.000020889722 18.728064917883
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -9.000000 -9.000000 19.000000
1 1 0 0 -0.001957 -0.000979 -0.000979 0.000000
1 0 1 0 0.002147 0.001073 0.001073 -0.000000
1 0 0 1 -0.000771 -0.000386 -0.000386 0.000000
2 2 0 0 -8.052513 -8.671958 -8.671958 9.291404
2 1 1 0 -0.002728 -0.001353 -0.001353 -0.000021
2 1 0 1 0.001565 0.000778 0.000778 0.000009
2 0 2 0 -8.043087 -8.667170 -8.667170 9.291252
2 0 1 1 -0.001437 -0.000729 -0.000729 0.000021
2 0 0 2 -8.040018 -8.665666 -8.665666 9.291314
Task times cpu: 5.4s wall: 6.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-162489.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.317294031639100
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-162489.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 1.21995026033714
Task times cpu: 0.5s wall: 0.8s
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 80152 29312536
maximum total K-bytes 81 29313
maximum total M-bytes 1 30
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, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, Eric 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, R. J. Harrison, 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: 6.4s wall: 11.4s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME