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=26856 datafilename=mo_orbital_nwchemarrows-2025-4-21-18-59-188759.out-538964-2025-4-23-23:37:50
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 117443 ########################
#
# NWChemJobId: 602f66c73728996f940b6561
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Feb 18 23:20:34 2021
# - adding tag osmiles:[Sc+]:osmiles to input deck.
#
# - pubchem_synonyms = ['7440-20-2', 'Sc', 'Scandium', 'UNII-YUJ4U1EW7R', 'YUJ4U1EW7R', 'Scandium Nanofoil', 'MFCD00016323', 'escandio', 'Skandium', 'scandium atom', 'Scandium powder', 'Scandium ingot', 'Scandium Nanorods', 'Scandium Nanoprisms', 'EINECS
#
# - queue_number = 117443
# - mformula = Sc1
# - name = [Sc+]
# - smiles = [Sc+]
# - csmiles = [Sc+]
# - InChI = InChI=1S/Sc/q+1
# - InChIKey = MHBCCBGBYYHDBC-UHFFFAOYSA-N
# - pubchem_cid = 23952
# - pubchem_smiles = [Sc]
# - pubchem_iupac = scandium
# - pubchem_synonym0 = 7440-20-2
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 3
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - 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
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
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# +
# Sc
#
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#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=Sc1 charge=1 mult=3"
#machinejob:Shirky
#vtag= osmiles:[Sc+]:osmiles
echo
start dft-m06-2x-117443
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Sc 0.98550 0.05186 -0.08426
end
basis "ao basis" cartesian print
Sc library aug-cc-pVTZ
end
dft
direct
noio
grid nodisk
mult 3
xc m06-2x
smear 0.100000
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft energy ignore
unset dft:smear_sigma
unset dft:converged
set dft:cgmin .true.
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-117443.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
11
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-117443.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
12
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-117443.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
9
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-117443.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
10
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 117443 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = we17661
program = /home/bylaska/bin/nwchem
date = Thu Feb 25 05:03:04 2021
compiled = Sat_Dec_01_20:10:48_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw
prefix = dft-m06-2x-117443.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-117443.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 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 = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=Sc1 charge=1 mult=3
-----------------------------------------------------------
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 Sc 21.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Sc 44.955920
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
Sc 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
Sc (Scandium)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.71527800E+06 0.000008
1 S 4.06598400E+05 0.000063
1 S 9.25300400E+04 0.000333
1 S 2.62079200E+04 0.001404
1 S 8.54942900E+03 0.005082
1 S 3.08597500E+03 0.016269
1 S 1.20317200E+03 0.046246
1 S 4.98486900E+02 0.113722
1 S 2.16736000E+02 0.225764
1 S 9.78747600E+01 0.310670
1 S 4.52043300E+01 0.219191
1 S 2.02118700E+01 0.072159
1 S 9.57475100E+00 0.118703
1 S 4.54034600E+00 0.122053
1 S 1.99568700E+00 0.021368
1 S 9.42215000E-01 -0.000536
1 S 4.17845000E-01 0.000244
1 S 9.57610000E-02 -0.000088
1 S 5.13510000E-02 0.000079
2 S 2.71527800E+06 -0.000005
2 S 4.06598400E+05 -0.000037
2 S 9.25300400E+04 -0.000193
2 S 2.62079200E+04 -0.000815
2 S 8.54942900E+03 -0.002956
2 S 3.08597500E+03 -0.009520
2 S 1.20317200E+03 -0.027469
2 S 4.98486900E+02 -0.069915
2 S 2.16736000E+02 -0.149925
2 S 9.78747600E+01 -0.245915
2 S 4.52043300E+01 -0.240129
2 S 2.02118700E+01 0.035680
2 S 9.57475100E+00 0.491502
2 S 4.54034600E+00 0.491138
2 S 1.99568700E+00 0.091206
2 S 9.42215000E-01 -0.005357
2 S 4.17845000E-01 0.000881
2 S 9.57610000E-02 -0.000761
2 S 5.13510000E-02 0.000634
3 S 2.71527800E+06 0.000001
3 S 4.06598400E+05 0.000007
3 S 9.25300400E+04 0.000037
3 S 2.62079200E+04 0.000158
3 S 8.54942900E+03 0.000574
3 S 3.08597500E+03 0.001859
3 S 1.20317200E+03 0.005433
3 S 4.98486900E+02 0.014254
3 S 2.16736000E+02 0.032461
3 S 9.78747600E+01 0.060035
3 S 4.52043300E+01 0.069161
3 S 2.02118700E+01 -0.021131
3 S 9.57475100E+00 -0.266683
3 S 4.54034600E+00 -0.436759
3 S 1.99568700E+00 0.064982
3 S 9.42215000E-01 0.700960
3 S 4.17845000E-01 0.451556
3 S 9.57610000E-02 0.030119
3 S 5.13510000E-02 -0.013295
4 S 2.71527800E+06 -0.000000
4 S 4.06598400E+05 -0.000002
4 S 9.25300400E+04 -0.000009
4 S 2.62079200E+04 -0.000038
4 S 8.54942900E+03 -0.000138
4 S 3.08597500E+03 -0.000447
4 S 1.20317200E+03 -0.001311
4 S 4.98486900E+02 -0.003430
4 S 2.16736000E+02 -0.007848
4 S 9.78747600E+01 -0.014472
4 S 4.52043300E+01 -0.016907
4 S 2.02118700E+01 0.005396
4 S 9.57475100E+00 0.066711
4 S 4.54034600E+00 0.117836
4 S 1.99568700E+00 -0.027381
4 S 9.42215000E-01 -0.226015
4 S 4.17845000E-01 -0.307354
4 S 9.57610000E-02 0.254405
4 S 5.13510000E-02 0.598159
5 S 2.71527800E+06 -0.000000
5 S 4.06598400E+05 -0.000003
5 S 9.25300400E+04 -0.000015
5 S 2.62079200E+04 -0.000067
5 S 8.54942900E+03 -0.000231
5 S 3.08597500E+03 -0.000796
5 S 1.20317200E+03 -0.002162
5 S 4.98486900E+02 -0.006206
5 S 2.16736000E+02 -0.012619
5 S 9.78747600E+01 -0.027395
5 S 4.52043300E+01 -0.023365
5 S 2.02118700E+01 -0.005735
5 S 9.57475100E+00 0.153603
5 S 4.54034600E+00 0.144710
5 S 1.99568700E+00 0.093597
5 S 9.42215000E-01 -0.868773
5 S 4.17845000E-01 0.021146
5 S 9.57610000E-02 2.275498
5 S 5.13510000E-02 -1.190770
6 S 2.71527800E+06 -0.000001
6 S 4.06598400E+05 -0.000005
6 S 9.25300400E+04 -0.000024
6 S 2.62079200E+04 -0.000109
6 S 8.54942900E+03 -0.000360
6 S 3.08597500E+03 -0.001311
6 S 1.20317200E+03 -0.003322
6 S 4.98486900E+02 -0.010375
6 S 2.16736000E+02 -0.018922
6 S 9.78747600E+01 -0.047553
6 S 4.52043300E+01 -0.029317
6 S 2.02118700E+01 -0.030901
6 S 9.57475100E+00 0.307460
6 S 4.54034600E+00 0.180310
6 S 1.99568700E+00 0.235818
6 S 9.42215000E-01 -2.388544
6 S 4.17845000E-01 2.329407
6 S 9.57610000E-02 0.991825
6 S 5.13510000E-02 -3.507240
7 S 2.38780000E-02 1.000000
8 S 1.11000000E-02 1.000000
9 P 1.05921900E+04 0.000045
9 P 2.50753300E+03 0.000401
9 P 8.14457100E+02 0.002302
9 P 3.11519500E+02 0.010037
9 P 1.31961700E+02 0.034954
9 P 5.99871800E+01 0.097909
9 P 2.86625000E+01 0.210680
9 P 1.41085100E+01 0.330093
9 P 7.10370600E+00 0.331027
9 P 3.60920000E+00 0.157960
9 P 1.77607000E+00 0.022099
9 P 8.54760000E-01 -0.001605
9 P 4.02239000E-01 -0.001326
9 P 1.54665000E-01 -0.000280
9 P 6.49450000E-02 0.000034
10 P 1.05921900E+04 -0.000015
10 P 2.50753300E+03 -0.000131
10 P 8.14457100E+02 -0.000757
10 P 3.11519500E+02 -0.003318
10 P 1.31961700E+02 -0.011706
10 P 5.99871800E+01 -0.033604
10 P 2.86625000E+01 -0.074879
10 P 1.41085100E+01 -0.122548
10 P 7.10370600E+00 -0.130276
10 P 3.60920000E+00 0.014596
10 P 1.77607000E+00 0.309184
10 P 8.54760000E-01 0.462998
10 P 4.02239000E-01 0.304957
10 P 1.54665000E-01 0.050878
10 P 6.49450000E-02 -0.004493
11 P 1.05921900E+04 -0.000004
11 P 2.50753300E+03 -0.000032
11 P 8.14457100E+02 -0.000185
11 P 3.11519500E+02 -0.000808
11 P 1.31961700E+02 -0.002870
11 P 5.99871800E+01 -0.008207
11 P 2.86625000E+01 -0.018473
11 P 1.41085100E+01 -0.030101
11 P 7.10370600E+00 -0.032943
11 P 3.60920000E+00 0.007958
11 P 1.77607000E+00 0.087993
11 P 8.54760000E-01 0.152377
11 P 4.02239000E-01 0.097170
11 P 1.54665000E-01 -0.256938
11 P 6.49450000E-02 -0.587815
12 P 1.05921900E+04 0.000004
12 P 2.50753300E+03 0.000039
12 P 8.14457100E+02 0.000221
12 P 3.11519500E+02 0.000984
12 P 1.31961700E+02 0.003423
12 P 5.99871800E+01 0.009993
12 P 2.86625000E+01 0.021916
12 P 1.41085100E+01 0.037008
12 P 7.10370600E+00 0.037794
12 P 3.60920000E+00 -0.004379
12 P 1.77607000E+00 -0.110164
12 P 8.54760000E-01 -0.161017
12 P 4.02239000E-01 -0.182482
12 P 1.54665000E-01 0.388611
12 P 6.49450000E-02 0.691100
13 P 1.05921900E+04 0.000009
13 P 2.50753300E+03 0.000074
13 P 8.14457100E+02 0.000479
13 P 3.11519500E+02 0.001869
13 P 1.31961700E+02 0.007424
13 P 5.99871800E+01 0.018763
13 P 2.86625000E+01 0.048717
13 P 1.41085100E+01 0.065440
13 P 7.10370600E+00 0.107948
13 P 3.60920000E+00 -0.058713
13 P 1.77607000E+00 -0.170306
13 P 8.54760000E-01 -0.754977
13 P 4.02239000E-01 0.620117
13 P 1.54665000E-01 1.167548
13 P 6.49450000E-02 -1.009531
14 P 2.63590000E-02 1.000000
15 P 1.06600000E-02 1.000000
16 D 5.05138000E+01 0.004266
16 D 1.47405000E+01 0.027708
16 D 5.19500000E+00 0.100001
16 D 2.02846000E+00 0.231581
16 D 8.04086000E-01 0.346033
16 D 3.07689000E-01 0.373374
16 D 1.11392000E-01 0.264288
17 D 5.05138000E+01 -0.004389
17 D 1.47405000E+01 -0.028363
17 D 5.19500000E+00 -0.105137
17 D 2.02846000E+00 -0.234854
17 D 8.04086000E-01 -0.324609
17 D 3.07689000E-01 -0.064289
17 D 1.11392000E-01 0.601749
18 D 5.05138000E+01 0.005859
18 D 1.47405000E+01 0.037323
18 D 5.19500000E+00 0.141924
18 D 2.02846000E+00 0.306896
18 D 8.04086000E-01 0.308189
18 D 3.07689000E-01 -0.760717
18 D 1.11392000E-01 -0.204775
19 D 3.73520000E-02 1.000000
20 D 1.24400000E-02 1.000000
21 F 7.26700000E-01 1.000000
22 F 1.66500000E-01 1.000000
23 F 4.06300000E-02 1.000000
24 G 4.18700000E-01 1.000000
25 G 9.47300000E-02 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Sc aug-cc-pVTZ 25 119 8s7p5d3f2g
Deleted DRIVER restart files
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Sc1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Sc aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 20
Alpha electrons : 11
Beta electrons : 9
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 119
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Sc 1.60 112 16.0 590
Grid pruning is: on
Number of quadrature shells: 112
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
Smearing applied: 0.10D+00 (hartree)
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
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.17957E-06
Largest S eigenvalue : 3.06392E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.18D-06 2.88D-06 3.06D-06 3.06D-06 3.06D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -759.74131506
Renormalizing density from 21.00 to 20
Non-variational initial energy
------------------------------
Total energy = -736.054119
1-e energy = -990.668647
2-e energy = 254.614528
HOMO = -0.535692
LUMO = -0.535692
Time after variat. SCF: 150.5
Time prior to 1st pass: 150.5
Grid integrated density: 19.992115998982
Requested integration accuracy: 0.10E-05
sigma= 0.10D+00 eFermi= -0.57033 T*S= -1.69E-01 nel(1)= 11.00 nel(2)= 9.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252894
Stack Space remaining (MW): 62.26 62258020
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -760.2665886716 -7.60D+02 1.29D+02 3.34D+00 235.3
1.29D+02 2.66D+00
sigma= 0.10D+00 eFermi= -0.51210 T*S= -1.70E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2 -750.2723072426 9.99D+00 7.69D-01 3.93D+01 318.3
7.76D-01 3.89D+01
sigma= 0.10D+00 eFermi= -0.58333 T*S= -1.66E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3 -750.4827603518 -2.10D-01 8.02D-01 3.78D+01 398.9
7.79D-01 3.76D+01
sigma= 0.10D+00 eFermi= -0.52358 T*S= -1.85E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 4 -750.4754214357 7.34D-03 5.03D-01 3.81D+01 480.7
3.81D-01 3.83D+01
sigma= 0.10D+00 eFermi= -0.51694 T*S= -1.66E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 5 -750.2186430335 2.57D-01 1.83D-02 3.73D+01 565.6
5.69D-02 3.77D+01
sigma= 0.10D+00 eFermi= -0.56407 T*S= -1.73E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 6 -750.5015397052 -2.83D-01 1.80D-01 3.75D+01 648.5
8.77D-02 3.78D+01
sigma= 0.10D+00 eFermi= -0.59125 T*S= -1.63E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 7 -751.1745748917 -6.73D-01 1.42D-01 3.77D+01 729.1
6.92D-02 3.82D+01
sigma= 0.10D+00 eFermi= -0.70564 T*S= -1.12E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 8 -751.4838936147 -3.09D-01 1.84D-01 3.81D+01 808.8
2.02D-01 3.85D+01
sigma= 0.10D+00 eFermi= -0.76993 T*S= -9.03E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 9 -751.8015895979 -3.18D-01 5.81D-02 3.80D+01 896.0
5.67D-02 3.85D+01
sigma= 0.10D+00 eFermi= -0.77642 T*S= -1.03E-01 nel(1)= 11.00 nel(2)= 9.00
Resetting Diis
d= 0,ls=0.0,diis 10 -751.8797484607 -7.82D-02 2.17D-02 3.83D+01 983.6
1.88D-02 3.89D+01
sigma= 0.10D+00 eFermi= -0.77678 T*S= -8.44E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 11 -751.8358357397 4.39D-02 1.28D+02 3.82D+01 1066.6
1.28D+02 3.88D+01
sigma= 0.10D+00 eFermi= -0.21071 T*S= -1.75E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 12 -760.2385086341 -8.40D+00 1.74D-02 5.81D-01 1158.0
5.15D-03 3.33D-01
sigma= 0.10D+00 eFermi= -0.34554 T*S= -1.17E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 13 -759.9725574306 2.66D-01 1.44D-02 6.25D-01 1244.8
5.18D-03 6.47D-01
sigma= 0.10D+00 eFermi= -0.32344 T*S= -1.05E-01 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 14 -760.3626986681 -3.90D-01 2.81D-03 2.39D-03 1333.6
3.17D-04 3.83D-04
sigma= 0.10D+00 eFermi= -0.33477 T*S= -9.64E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 15 -760.3743991545 -1.17D-02 1.24D-03 4.93D-03 1407.0
1.52D-04 4.23D-03
sigma= 0.10D+00 eFermi= -0.34417 T*S= -8.71E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 16 -760.3773131396 -2.91D-03 1.34D-03 9.63D-04 1496.6
1.62D-04 7.16D-04
sigma= 0.10D+00 eFermi= -0.34458 T*S= -8.32E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 17 -760.3845406431 -7.23D-03 6.38D-04 5.68D-05 1585.2
4.06D-05 3.08D-05
sigma= 0.10D+00 eFermi= -0.34541 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 18 -760.3875099936 -2.97D-03 1.91D-04 5.37D-06 1665.7
1.26D-05 3.17D-06
sigma= 0.10D+00 eFermi= -0.34546 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 19 -760.3887421845 -1.23D-03 4.89D-05 3.90D-07 1748.5
1.88D-06 9.51D-08
sigma= 0.10D+00 eFermi= -0.34546 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 20 -760.3886488981 9.33D-05 4.17D-05 3.23D-07 1832.4
1.92D-06 8.87D-08
sigma= 0.10D+00 eFermi= -0.34542 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 21 -760.3887065712 -5.77D-05 6.15D-05 2.99D-07 1919.4
2.99D-06 8.75D-08
sigma= 0.10D+00 eFermi= -0.34539 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 22 -760.3886078909 9.87D-05 2.48D-04 2.82D-07 2001.2
1.20D-05 8.76D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 23 -760.3886329838 -2.51D-05 4.84D-04 2.11D-07 2084.7
2.35D-05 7.43D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 24 -760.3887441643 -1.11D-04 5.64D-05 1.45D-07 2172.0
2.71D-06 5.98D-08
sigma= 0.10D+00 eFermi= -0.34534 T*S= -8.19E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 25 -760.3885553131 1.89D-04 4.59D-04 9.01D-08 2253.2
2.23D-05 5.18D-08
sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 26 -760.3888584123 -3.03D-04 3.48D-05 2.22D-07 2340.3
2.18D-06 8.86D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 27 -760.3887047288 1.54D-04 9.18D-05 5.35D-08 2427.6
4.41D-06 4.18D-08
sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 28 -760.3887214181 -1.67D-05 7.25D-06 5.28D-08 2503.1
3.44D-07 4.09D-08
sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 29 -760.3887240715 -2.65D-06 5.91D-06 4.62D-08 2588.9
3.03D-07 3.96D-08
sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 30 -760.3886973424 2.67D-05 7.73D-06 4.19D-08 2674.0
3.13D-07 3.85D-08
sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 31 -760.3887203751 -2.30D-05 3.59D-05 4.42D-08 2756.0
1.28D-06 3.91D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 32 -760.3887300811 -9.71D-06 3.74D-04 4.15D-08 2841.5
1.33D-05 3.84D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 33 -760.3886983682 3.17D-05 5.46D-05 3.93D-08 2925.2
1.97D-06 3.80D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 34 -760.3887110476 -1.27D-05 1.74D-04 3.89D-08 3008.9
6.21D-06 3.80D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 35 -760.3887230032 -1.20D-05 6.86D-05 3.84D-08 3091.5
2.42D-06 3.79D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 36 -760.3887015888 2.14D-05 3.54D-06 3.80D-08 3173.1
1.70D-07 3.79D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 37 -760.3887061760 -4.59D-06 2.00D-06 3.80D-08 3257.2
9.05D-08 3.78D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 38 -760.3887072884 -1.11D-06 3.33D-06 3.80D-08 3340.0
1.57D-07 3.78D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 39 -760.3887053643 1.92D-06 2.28D-06 3.80D-08 3423.8
9.71D-08 3.78D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 40 -760.3887056844 -3.20D-07 2.05D-06 3.80D-08 3507.6
7.43D-08 3.78D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 41 -760.3887054678 2.17D-07 3.68D-06 3.80D-08 3588.1
1.54D-07 3.78D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 42 -760.3887098352 -4.37D-06 1.95D-05 3.80D-08 3671.9
8.37D-07 3.78D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 43 -760.3887101071 -2.72D-07 1.45D-04 3.80D-08 3754.2
6.28D-06 3.78D-08
sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 44 -760.3887026909 7.42D-06 2.21D-04 3.78D-08 3834.3
9.53D-06 3.78D-08
sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 45 -760.3887037834 -1.09D-06 2.09D-05 3.83D-08 3919.0
7.53D-07 3.80D-08
sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 46 -760.3887086686 -4.89D-06 7.34D-05 3.84D-08 4001.8
2.27D-06 3.80D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 47 -760.3887120735 -3.40D-06 4.73D-05 3.81D-08 4083.5
1.46D-06 3.79D-08
sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 48 -760.3886958795 1.62D-05 1.08D-04 3.76D-08 4165.1
4.69D-06 3.78D-08
sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 49 -760.3886981192 -2.24D-06 1.99D-05 3.85D-08 4245.9
6.59D-07 3.81D-08
sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 50 -760.3887084976 -1.04D-05 2.01D-05 4.00D-08 4325.9
8.69D-07 3.85D-08
sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 51 -760.3887118077 -3.31D-06 1.90D-05 3.92D-08 4413.1
8.21D-07 3.83D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 52 -760.3887147928 -2.99D-06 2.52D-05 3.81D-08 4499.3
1.08D-06 3.79D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 53 -760.3887037878 1.10D-05 5.62D-05 3.74D-08 4578.9
2.34D-06 3.78D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 54 -760.3887090495 -5.26D-06 9.87D-06 3.75D-08 4662.3
3.03D-07 3.78D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 55 -760.3887043753 4.67D-06 5.66D-06 3.74D-08 4751.0
2.46D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 56 -760.3887051626 -7.87D-07 5.11D-07 3.74D-08 4833.9
1.47D-08 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 57 -760.3887049462 2.16D-07 2.44D-06 3.74D-08 4914.4
9.09D-08 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 58 -760.3887056004 -6.54D-07 9.77D-06 3.74D-08 5001.2
3.37D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 59 -760.3887055017 9.86D-08 1.10D-05 3.74D-08 5084.4
3.00D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 60 -760.3887055054 -3.70D-09 5.85D-06 3.74D-08 5167.3
1.72D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 61 -760.3887053642 1.41D-07 3.99D-06 3.74D-08 5250.2
1.62D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 62 -760.3887057337 -3.69D-07 1.10D-05 3.74D-08 5334.1
3.72D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 63 -760.3887051186 6.15D-07 6.81D-06 3.74D-08 5419.5
2.11D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 64 -760.3887051851 -6.65D-08 6.42D-06 3.74D-08 5505.4
1.97D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 65 -760.3887053599 -1.75D-07 8.27D-06 3.74D-08 5586.3
2.78D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 66 -760.3887055899 -2.30D-07 7.35D-06 3.74D-08 5669.9
2.30D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 67 -760.3887053607 2.29D-07 3.47D-05 3.74D-08 5753.2
1.49D-06 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 68 -760.3887051369 2.24D-07 3.98D-05 3.74D-08 5837.3
1.75D-06 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 69 -760.3887054149 -2.78D-07 1.07D-05 3.74D-08 5923.8
4.70D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 70 -760.3887053593 5.56D-08 6.72D-06 3.74D-08 6017.3
2.94D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 71 -760.3887053333 2.60D-08 2.91D-06 3.74D-08 6106.8
1.19D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 72 -760.3887053248 8.50D-09 2.71D-06 3.74D-08 6195.2
1.15D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 73 -760.3887053502 -2.54D-08 5.17D-07 3.74D-08 6288.2
2.15D-08 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 74 -760.3887053342 1.61D-08 2.83D-07 3.74D-08 6373.0
1.21D-08 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 75 -760.3887053297 4.46D-09 4.23D-08 3.74D-08 6462.7
1.76D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 76 -760.3887053294 3.13D-10 2.30D-09 3.74D-08 6543.1
9.94D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 77 -760.3887053298 -4.46D-10 2.19D-09 3.74D-08 6629.5
9.10D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 78 -760.3887053300 -1.33D-10 2.15D-09 3.74D-08 6723.2
8.79D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 79 -760.3887053301 -9.86D-11 2.14D-09 3.74D-08 6800.4
8.62D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 80 -760.3887053301 -2.75D-11 2.13D-09 3.74D-08 6888.7
8.53D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 81 -760.3887053301 -2.74D-11 2.13D-09 3.74D-08 6977.5
8.45D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 82 -760.3887053301 7.39D-12 2.13D-09 3.74D-08 7060.5
8.39D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 83 -760.3887053301 -2.09D-11 2.12D-09 3.74D-08 7148.7
8.34D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 84 -760.3887053301 8.53D-12 2.12D-09 3.74D-08 7239.6
8.29D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 85 -760.3887053301 -1.35D-11 2.12D-09 3.74D-08 7321.9
8.25D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 86 -760.3887053301 5.91D-12 2.12D-09 3.74D-08 7411.2
8.21D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 87 -760.3887053301 -9.89D-12 2.12D-09 3.74D-08 7498.9
8.17D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 88 -760.3887053301 8.07D-12 2.12D-09 3.74D-08 7592.3
8.14D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 89 -760.3887053301 -9.09D-12 2.12D-09 3.74D-08 7679.0
8.11D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 90 -760.3887053301 8.87D-12 2.12D-09 3.74D-08 7767.0
8.08D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 91 -760.3887053301 -5.57D-12 2.12D-09 3.74D-08 7860.2
8.05D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 92 -760.3887053301 1.02D-11 2.12D-09 3.74D-08 7948.7
8.03D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 93 -760.3887053301 -4.21D-12 2.12D-09 3.74D-08 8033.0
8.01D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 94 -760.3887053301 -7.84D-12 2.13D-09 3.74D-08 8129.5
7.99D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 95 -760.3887053301 -1.93D-12 2.13D-09 3.74D-08 8221.7
7.98D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 96 -760.3887053301 6.59D-12 2.13D-09 3.74D-08 8316.5
7.96D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 97 -760.3887053301 7.96D-13 2.13D-09 3.74D-08 8397.6
7.95D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 98 -760.3887053301 3.30D-12 2.13D-09 3.74D-08 8487.9
7.93D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 99 -760.3887053301 -3.98D-12 2.14D-09 3.74D-08 8572.8
7.92D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 100 -760.3887053301 3.75D-12 2.14D-09 3.74D-08 8654.7
7.91D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 101 -760.3887053301 -9.09D-13 2.14D-09 3.74D-08 8751.2
7.91D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 102 -760.3887053301 -1.33D-11 2.15D-09 3.74D-08 8844.6
7.90D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 103 -760.3887053301 9.32D-12 2.15D-09 3.74D-08 8931.8
7.89D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 104 -760.3887053301 4.55D-13 2.15D-09 3.74D-08 9012.3
7.89D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 105 -760.3887053301 -1.48D-12 2.16D-09 3.74D-08 9091.5
7.89D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 106 -760.3887053301 8.87D-12 2.16D-09 3.74D-08 9176.1
7.88D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 107 -760.3887053301 -3.75D-12 2.17D-09 3.74D-08 9255.5
7.88D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 108 -760.3887053301 -4.43D-12 2.17D-09 3.74D-08 9337.6
7.88D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 109 -760.3887053301 -3.98D-12 2.18D-09 3.74D-08 9426.9
7.88D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 110 -760.3887053301 4.21D-12 2.18D-09 3.74D-08 9534.1
7.88D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 111 -760.3887053301 4.55D-13 2.19D-09 3.74D-08 9614.8
7.89D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 112 -760.3887053301 4.09D-12 2.19D-09 3.74D-08 9697.9
7.89D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 113 -760.3887053301 -2.61D-12 2.20D-09 3.74D-08 9785.6
7.89D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 114 -760.3887053301 2.05D-12 2.20D-09 3.74D-08 9869.4
7.90D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 115 -760.3887053301 -5.46D-12 2.21D-09 3.74D-08 9956.3
7.90D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 116 -760.3887053301 5.23D-12 2.21D-09 3.74D-08 10046.6
7.91D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 117 -760.3887053301 1.02D-12 2.22D-09 3.74D-08 10134.9
7.92D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 118 -760.3887053301 -1.14D-12 2.23D-09 3.74D-08 10222.6
7.92D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 119 -760.3887053301 3.41D-13 2.23D-09 3.74D-08 10309.0
7.93D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 120 -760.3887053301 -4.77D-12 2.24D-09 3.74D-08 10397.1
7.94D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 121 -760.3887053301 -1.48D-12 2.25D-09 3.74D-08 10487.7
7.95D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 122 -760.3887053301 4.21D-12 2.25D-09 3.74D-08 10574.1
7.96D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 123 -760.3887053301 7.05D-12 2.26D-09 3.74D-08 10661.5
7.97D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 124 -760.3887053301 -7.16D-12 2.27D-09 3.74D-08 10744.1
7.98D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 125 -760.3887053301 -7.73D-12 2.27D-09 3.74D-08 10829.3
7.99D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 126 -760.3887053301 8.64D-12 2.28D-09 3.74D-08 10910.5
8.01D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 127 -760.3887053301 2.84D-12 2.29D-09 3.74D-08 11001.2
8.02D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 128 -760.3887053301 -3.87D-12 2.29D-09 3.74D-08 11089.3
8.03D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 129 -760.3887053301 -1.71D-12 2.30D-09 3.74D-08 11176.2
8.05D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 130 -760.3887053301 1.02D-12 2.31D-09 3.74D-08 11270.4
8.06D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 131 -760.3887053301 4.32D-12 2.32D-09 3.74D-08 11357.3
8.07D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 132 -760.3887053301 -4.21D-12 2.32D-09 3.74D-08 11451.3
8.09D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 133 -760.3887053301 7.39D-12 2.33D-09 3.74D-08 11542.5
8.11D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 134 -760.3887053301 -3.64D-12 2.34D-09 3.74D-08 11633.2
8.12D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 135 -760.3887053301 -2.84D-12 2.35D-09 3.74D-08 11719.5
8.14D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 136 -760.3887053301 -2.39D-12 2.36D-09 3.74D-08 11805.9
8.15D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 137 -760.3887053301 4.21D-12 2.36D-09 3.74D-08 11889.3
8.17D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 138 -760.3887053301 -6.59D-12 2.37D-09 3.74D-08 11977.0
8.19D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 139 -760.3887053301 8.19D-12 2.38D-09 3.74D-08 12061.0
8.21D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 140 -760.3887053301 -1.10D-11 2.39D-09 3.74D-08 12144.4
8.22D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 141 -760.3887053301 6.37D-12 2.40D-09 3.74D-08 12232.2
8.24D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 142 -760.3887053301 -3.41D-13 2.41D-09 3.74D-08 12316.6
8.26D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 143 -760.3887053301 4.89D-12 2.42D-09 3.74D-08 12400.0
8.28D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 144 -760.3887053301 -2.96D-12 2.42D-09 3.74D-08 12487.6
8.30D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 145 -760.3887053301 -3.98D-12 2.43D-09 3.74D-08 12574.8
8.32D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 146 -760.3887053301 5.57D-12 2.44D-09 3.74D-08 12662.6
8.34D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 147 -760.3887053301 -1.48D-12 2.45D-09 3.74D-08 12739.6
8.36D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 148 -760.3887053301 3.07D-12 2.46D-09 3.74D-08 12826.2
8.38D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 149 -760.3887053301 1.93D-12 2.47D-09 3.74D-08 12908.5
8.40D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 150 -760.3887053301 -5.12D-12 2.48D-09 3.74D-08 12992.6
8.42D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 151 -760.3887053301 -2.50D-12 2.49D-09 3.74D-08 13075.7
8.44D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 152 -760.3887053301 1.25D-12 2.50D-09 3.74D-08 13162.9
8.46D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 153 -760.3887053301 7.05D-12 2.51D-09 3.74D-08 13241.5
8.49D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 154 -760.3887053301 -5.68D-13 2.52D-09 3.74D-08 13328.1
8.51D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 155 -760.3887053301 -6.93D-12 2.53D-09 3.74D-08 13414.3
8.53D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 156 -760.3887053301 4.43D-12 2.54D-09 3.74D-08 13494.1
8.55D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 157 -760.3887053301 -7.96D-13 2.55D-09 3.74D-08 13577.5
8.58D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 158 -760.3887053301 -1.36D-12 2.56D-09 3.74D-08 13665.4
8.60D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 159 -760.3887053301 5.80D-12 2.56D-09 3.74D-08 13749.9
8.62D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 160 -760.3887053301 -7.05D-12 2.57D-09 3.74D-08 13832.7
8.64D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 161 -760.3887053301 3.18D-12 2.58D-09 3.74D-08 13920.7
8.67D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 162 -760.3887053301 -3.52D-12 2.59D-09 3.74D-08 14001.4
8.69D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 163 -760.3887053301 -7.96D-13 2.61D-09 3.74D-08 14088.8
8.72D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 164 -760.3887053301 3.07D-12 2.62D-09 3.74D-08 14171.2
8.74D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 165 -760.3887053301 -2.16D-12 2.63D-09 3.74D-08 14250.0
8.76D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 166 -760.3887053301 3.18D-12 2.64D-09 3.74D-08 14336.1
8.79D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 167 -760.3887053301 -4.89D-12 2.65D-09 3.74D-08 14419.5
8.81D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 168 -760.3887053301 3.41D-13 2.66D-09 3.74D-08 14506.7
8.84D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 169 -760.3887053301 2.73D-12 2.67D-09 3.74D-08 14591.4
8.86D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 170 -760.3887053301 -3.41D-13 2.68D-09 3.74D-08 14680.7
8.89D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 171 -760.3887053301 -2.84D-12 2.69D-09 3.74D-08 14762.8
8.91D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 172 -760.3887053301 2.05D-12 2.70D-09 3.74D-08 14846.2
8.94D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 173 -760.3887053301 -2.27D-12 2.71D-09 3.74D-08 14932.9
8.97D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 174 -760.3887053301 -4.55D-13 2.72D-09 3.74D-08 15016.6
8.99D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 175 -760.3887053301 4.43D-12 2.73D-09 3.74D-08 15100.4
9.02D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 176 -760.3887053301 -5.34D-12 2.74D-09 3.74D-08 15182.5
9.05D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 177 -760.3887053301 9.09D-13 2.75D-09 3.74D-08 15268.3
9.07D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 178 -760.3887053301 -2.05D-12 2.77D-09 3.74D-08 15355.8
9.10D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 179 -760.3887053301 0.00D+00 2.78D-09 3.74D-08 15442.8
9.13D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 180 -760.3887053301 6.82D-13 2.79D-09 3.74D-08 15527.7
9.15D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 181 -760.3887053301 3.30D-12 2.80D-09 3.74D-08 15611.5
9.18D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 182 -760.3887053301 -3.52D-12 2.81D-09 3.74D-08 15693.2
9.21D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 183 -760.3887053301 3.07D-12 2.82D-09 3.74D-08 15779.9
9.24D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 184 -760.3887053301 -2.05D-12 2.83D-09 3.74D-08 15862.1
9.26D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 185 -760.3887053301 -2.27D-13 2.85D-09 3.74D-08 15947.2
9.29D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 186 -760.3887053301 5.57D-12 2.86D-09 3.74D-08 16028.0
9.32D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 187 -760.3887053301 -4.09D-12 2.87D-09 3.74D-08 16109.0
9.35D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 188 -760.3887053301 -6.82D-13 2.88D-09 3.74D-08 16195.6
9.38D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 189 -760.3887053301 -1.93D-12 2.89D-09 3.74D-08 16278.1
9.40D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 190 -760.3887053301 6.37D-12 2.90D-09 3.74D-08 16361.7
9.43D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 191 -760.3887053301 -4.55D-12 2.92D-09 3.74D-08 16446.6
9.46D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 192 -760.3887053301 1.59D-12 2.93D-09 3.74D-08 16530.5
9.49D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 193 -760.3887053301 3.75D-12 2.94D-09 3.74D-08 16612.8
9.52D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 194 -760.3887053301 -2.27D-13 2.95D-09 3.74D-08 16698.7
9.55D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 195 -760.3887053301 -2.27D-12 2.97D-09 3.74D-08 16782.4
9.58D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 196 -760.3887053301 -6.82D-12 2.98D-09 3.74D-08 16873.0
9.61D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 197 -760.3887053301 1.82D-12 2.99D-09 3.74D-08 16957.1
9.64D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 198 -760.3887053301 5.00D-12 3.00D-09 3.74D-08 17038.9
9.67D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 199 -760.3887053301 -6.25D-12 3.02D-09 3.74D-08 17119.3
9.70D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 200 -760.3887053301 3.98D-12 3.03D-09 3.74D-08 17202.4
9.73D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 201 -760.3887053301 -1.25D-12 3.04D-09 3.74D-08 17286.2
9.76D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 202 -760.3887053301 2.50D-12 3.05D-09 3.74D-08 17364.1
9.79D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 203 -760.3887053301 8.30D-12 3.07D-09 3.74D-08 17448.6
9.82D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 204 -760.3887053301 -5.23D-12 3.08D-09 3.74D-08 17531.5
9.85D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 205 -760.3887053301 -3.75D-12 3.09D-09 3.74D-08 17614.9
9.89D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 206 -760.3887053301 -1.71D-12 3.11D-09 3.74D-08 17698.1
9.92D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 207 -760.3887053301 6.82D-13 3.12D-09 3.74D-08 17780.5
9.95D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 208 -760.3887053301 4.32D-12 3.13D-09 3.74D-08 17864.4
9.98D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 209 -760.3887053301 -1.03D-11 3.15D-09 3.74D-08 17945.8
1.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 210 -760.3887053301 1.14D-12 3.16D-09 3.74D-08 18034.3
1.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 211 -760.3887053301 8.87D-12 3.17D-09 3.74D-08 18115.0
1.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 212 -760.3887053301 -3.98D-12 3.19D-09 3.74D-08 18201.2
1.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 213 -760.3887053301 -5.68D-13 3.20D-09 3.74D-08 18285.3
1.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 214 -760.3887053301 -1.59D-12 3.21D-09 3.74D-08 18370.5
1.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 215 -760.3887053301 6.71D-12 3.23D-09 3.74D-08 18451.5
1.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 216 -760.3887053301 -5.46D-12 3.24D-09 3.74D-08 18529.5
1.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 217 -760.3887053301 7.50D-12 3.26D-09 3.74D-08 18615.2
1.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 218 -760.3887053301 -6.82D-12 3.27D-09 3.74D-08 18700.4
1.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 219 -760.3887053301 -1.59D-12 3.28D-09 3.74D-08 18781.3
1.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 220 -760.3887053301 5.23D-12 3.30D-09 3.74D-08 18864.9
1.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 221 -760.3887053301 -2.84D-12 3.31D-09 3.74D-08 18947.1
1.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 222 -760.3887053301 -5.00D-12 3.33D-09 3.74D-08 19029.2
1.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 223 -760.3887053301 -2.39D-12 3.34D-09 3.74D-08 19113.2
1.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 224 -760.3887053301 1.42D-11 3.36D-09 3.74D-08 19193.2
1.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 225 -760.3887053301 -1.03D-11 3.37D-09 3.74D-08 19274.4
1.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 226 -760.3887053301 5.80D-12 3.38D-09 3.74D-08 19351.1
1.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 227 -760.3887053301 -5.91D-12 3.40D-09 3.74D-08 19432.0
1.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 228 -760.3887053301 2.84D-12 3.41D-09 3.74D-08 19514.7
1.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 229 -760.3887053301 -3.41D-13 3.43D-09 3.74D-08 19599.1
1.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 230 -760.3887053301 3.41D-12 3.44D-09 3.74D-08 19687.5
1.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 231 -760.3887053301 3.64D-12 3.46D-09 3.74D-08 19772.0
1.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 232 -760.3887053301 -5.46D-12 3.47D-09 3.74D-08 19862.4
1.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 233 -760.3887053301 -5.68D-13 3.49D-09 3.74D-08 19948.9
1.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 234 -760.3887053301 1.36D-12 3.50D-09 3.74D-08 20032.6
1.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 235 -760.3887053301 -5.12D-12 3.52D-09 3.74D-08 20117.2
1.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 236 -760.3887053301 6.59D-12 3.54D-09 3.74D-08 20197.9
1.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 237 -760.3887053301 -4.89D-12 3.55D-09 3.74D-08 20278.9
1.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 238 -760.3887053301 1.36D-12 3.57D-09 3.74D-08 20367.1
1.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 239 -760.3887053301 -2.27D-13 3.58D-09 3.74D-08 20455.3
1.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 240 -760.3887053301 2.96D-12 3.60D-09 3.74D-08 20539.9
1.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 241 -760.3887053301 -2.16D-12 3.61D-09 3.74D-08 20622.2
1.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 242 -760.3887053301 -5.00D-12 3.63D-09 3.74D-08 20702.6
1.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 243 -760.3887053301 6.93D-12 3.65D-09 3.74D-08 20790.9
1.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 244 -760.3887053301 -7.84D-12 3.66D-09 3.74D-08 20876.7
1.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 245 -760.3887053301 5.12D-12 3.68D-09 3.74D-08 20963.1
1.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 246 -760.3887053301 3.30D-12 3.70D-09 3.74D-08 21056.0
1.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 247 -760.3887053301 1.01D-11 3.71D-09 3.74D-08 21148.3
1.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 248 -760.3887053301 -1.17D-11 3.73D-09 3.74D-08 21240.9
1.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 249 -760.3887053301 4.43D-12 3.75D-09 3.74D-08 21325.3
1.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 250 -760.3887053301 -6.71D-12 3.76D-09 3.74D-08 21411.3
1.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 251 -760.3887053301 1.48D-12 3.78D-09 3.74D-08 21496.9
1.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 252 -760.3887053301 4.55D-13 3.80D-09 3.74D-08 21587.2
1.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 253 -760.3887053301 1.59D-12 3.81D-09 3.74D-08 21680.0
1.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 254 -760.3887053301 -1.36D-12 3.83D-09 3.74D-08 21764.6
1.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 255 -760.3887053301 2.39D-12 3.85D-09 3.74D-08 21855.4
1.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 256 -760.3887053301 -2.50D-12 3.86D-09 3.74D-08 21940.5
1.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 257 -760.3887053301 -1.02D-12 3.88D-09 3.74D-08 22023.1
1.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 258 -760.3887053301 3.87D-12 3.90D-09 3.74D-08 22116.6
1.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 259 -760.3887053301 -9.89D-12 3.92D-09 3.74D-08 22199.1
1.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 260 -760.3887053301 9.21D-12 3.93D-09 3.74D-08 22295.5
1.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 261 -760.3887053301 -3.07D-12 3.95D-09 3.74D-08 22384.2
1.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 262 -760.3887053301 4.55D-13 3.97D-09 3.74D-08 22464.0
1.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 263 -760.3887053301 2.73D-12 3.99D-09 3.74D-08 22556.0
1.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 264 -760.3887053301 -6.37D-12 4.01D-09 3.74D-08 22647.2
1.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 265 -760.3887053301 5.91D-12 4.02D-09 3.74D-08 22730.4
1.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 266 -760.3887053301 2.27D-13 4.04D-09 3.74D-08 22818.7
1.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 267 -760.3887053301 -5.00D-12 4.06D-09 3.74D-08 22894.2
1.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 268 -760.3887053301 1.25D-12 4.08D-09 3.74D-08 22979.1
1.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 269 -760.3887053301 2.16D-12 4.10D-09 3.74D-08 23059.9
1.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 270 -760.3887053301 6.82D-13 4.12D-09 3.74D-08 23150.6
1.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 271 -760.3887053301 5.68D-13 4.14D-09 3.74D-08 23241.1
1.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 272 -760.3887053301 2.39D-12 4.15D-09 3.74D-08 23326.0
1.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 273 -760.3887053301 -2.73D-12 4.17D-09 3.74D-08 23420.3
1.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 274 -760.3887053301 -3.18D-12 4.19D-09 3.74D-08 23502.0
1.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 275 -760.3887053301 2.96D-12 4.21D-09 3.74D-08 23586.1
1.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 276 -760.3887053301 -2.16D-12 4.23D-09 3.74D-08 23674.6
1.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 277 -760.3887053301 -5.12D-12 4.25D-09 3.74D-08 23759.8
1.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 278 -760.3887053301 7.73D-12 4.27D-09 3.74D-08 23842.5
1.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 279 -760.3887053301 2.84D-12 4.29D-09 3.74D-08 23925.7
1.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 280 -760.3887053301 2.39D-12 4.31D-09 3.74D-08 24007.7
1.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 281 -760.3887053301 -8.19D-12 4.33D-09 3.74D-08 24091.4
1.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 282 -760.3887053301 -1.02D-12 4.35D-09 3.74D-08 24172.5
1.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 283 -760.3887053301 8.53D-12 4.37D-09 3.74D-08 24255.8
1.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 284 -760.3887053301 -3.87D-12 4.39D-09 3.74D-08 24344.8
1.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 285 -760.3887053301 -3.75D-12 4.41D-09 3.74D-08 24428.3
1.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 286 -760.3887053301 3.07D-12 4.43D-09 3.74D-08 24510.2
1.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 287 -760.3887053301 1.14D-13 4.45D-09 3.74D-08 24588.0
1.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 288 -760.3887053301 -5.68D-13 4.47D-09 3.74D-08 24681.3
1.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 289 -760.3887053301 5.57D-12 4.49D-09 3.74D-08 24763.2
1.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 290 -760.3887053301 -4.77D-12 4.51D-09 3.74D-08 24846.3
1.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 291 -760.3887053301 1.02D-12 4.53D-09 3.74D-08 24930.2
1.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 292 -760.3887053301 3.41D-13 4.55D-09 3.74D-08 25009.7
1.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 293 -760.3887053301 -1.36D-12 4.58D-09 3.74D-08 25093.9
1.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 294 -760.3887053301 -2.39D-12 4.60D-09 3.74D-08 25174.9
1.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 295 -760.3887053301 0.00D+00 4.62D-09 3.74D-08 25257.5
1.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 296 -760.3887053301 -2.84D-12 4.64D-09 3.74D-08 25345.6
1.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 297 -760.3887053301 5.23D-12 4.66D-09 3.74D-08 25436.2
1.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 298 -760.3887053301 1.02D-12 4.68D-09 3.74D-08 25519.4
1.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 299 -760.3887053301 -5.57D-12 4.71D-09 3.74D-08 25602.3
1.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 300 -760.3887053301 -1.25D-12 4.73D-09 3.74D-08 25684.9
1.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 301 -760.3887053301 1.25D-12 4.75D-09 3.74D-08 25774.6
1.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 302 -760.3887053301 1.48D-12 4.77D-09 3.74D-08 25864.9
1.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 303 -760.3887053301 -2.39D-12 4.79D-09 3.74D-08 25947.7
1.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 304 -760.3887053301 7.96D-13 4.82D-09 3.74D-08 26030.3
1.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 305 -760.3887053301 8.64D-12 4.84D-09 3.74D-08 26108.2
1.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 306 -760.3887053301 -9.21D-12 4.86D-09 3.74D-08 26191.1
1.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 307 -760.3887053301 5.12D-12 4.89D-09 3.74D-08 26278.8
1.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 308 -760.3887053301 -2.50D-12 4.91D-09 3.74D-08 26361.2
1.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 309 -760.3887053301 -3.41D-13 4.93D-09 3.74D-08 26445.0
1.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 310 -760.3887053301 -2.05D-12 4.95D-09 3.74D-08 26527.0
1.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 311 -760.3887053301 3.98D-12 4.98D-09 3.74D-08 26611.6
1.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 312 -760.3887053301 -2.96D-12 5.00D-09 3.74D-08 26693.3
1.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 313 -760.3887053301 5.46D-12 5.03D-09 3.74D-08 26777.2
1.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 314 -760.3887053301 -7.05D-12 5.05D-09 3.74D-08 26860.0
1.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 315 -760.3887053301 -4.55D-13 5.07D-09 3.74D-08 26948.9
1.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 316 -760.3887053301 5.12D-12 5.10D-09 3.74D-08 27036.6
1.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 317 -760.3887053301 2.39D-12 5.12D-09 3.74D-08 27120.7
1.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 318 -760.3887053301 9.09D-13 5.15D-09 3.74D-08 27201.9
1.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 319 -760.3887053301 2.27D-13 5.17D-09 3.74D-08 27287.6
1.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 320 -760.3887053301 -5.68D-13 5.19D-09 3.74D-08 27371.4
1.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 321 -760.3887053301 -6.93D-12 5.22D-09 3.74D-08 27461.3
1.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 322 -760.3887053301 -4.66D-12 5.24D-09 3.74D-08 27551.1
1.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 323 -760.3887053301 8.87D-12 5.27D-09 3.74D-08 27632.0
1.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 324 -760.3887053301 2.50D-12 5.29D-09 3.74D-08 27713.4
1.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 325 -760.3887053301 1.02D-12 5.32D-09 3.74D-08 27795.4
1.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 326 -760.3887053301 -7.28D-12 5.34D-09 3.74D-08 27876.8
1.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 327 -760.3887053301 3.98D-12 5.37D-09 3.74D-08 27958.3
1.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 328 -760.3887053301 6.03D-12 5.40D-09 3.74D-08 28042.2
1.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 329 -760.3887053301 -8.64D-12 5.42D-09 3.74D-08 28125.0
1.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 330 -760.3887053301 -2.27D-12 5.45D-09 3.74D-08 28207.7
1.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 331 -760.3887053301 1.25D-12 5.47D-09 3.74D-08 28288.4
1.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 332 -760.3887053301 9.09D-13 5.50D-09 3.74D-08 28372.3
1.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 333 -760.3887053301 -5.68D-12 5.53D-09 3.74D-08 28455.0
1.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 334 -760.3887053301 2.05D-12 5.55D-09 3.74D-08 28537.6
1.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 335 -760.3887053301 1.93D-12 5.58D-09 3.74D-08 28620.3
1.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 336 -760.3887053301 -6.82D-13 5.61D-09 3.74D-08 28704.3
1.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 337 -760.3887053301 -3.98D-12 5.63D-09 3.74D-08 28784.9
1.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 338 -760.3887053301 2.84D-12 5.66D-09 3.74D-08 28870.1
1.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 339 -760.3887053301 2.16D-12 5.69D-09 3.74D-08 28952.7
1.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 340 -760.3887053301 -1.25D-12 5.72D-09 3.74D-08 29038.6
1.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 341 -760.3887053301 -2.16D-12 5.74D-09 3.74D-08 29119.7
1.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 342 -760.3887053301 -4.09D-12 5.77D-09 3.74D-08 29204.1
1.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 343 -760.3887053301 2.50D-12 5.80D-09 3.74D-08 29287.2
1.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 344 -760.3887053301 -4.77D-12 5.83D-09 3.74D-08 29373.5
1.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 345 -760.3887053301 3.30D-12 5.85D-09 3.74D-08 29454.2
1.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 346 -760.3887053301 0.00D+00 5.88D-09 3.74D-08 29538.9
1.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 347 -760.3887053301 2.39D-12 5.91D-09 3.74D-08 29621.3
1.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 348 -760.3887053301 4.89D-12 5.94D-09 3.74D-08 29702.0
1.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 349 -760.3887053301 -2.61D-12 5.97D-09 3.74D-08 29787.3
1.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 350 -760.3887053301 3.41D-13 6.00D-09 3.74D-08 29871.1
1.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 351 -760.3887053301 5.68D-13 6.03D-09 3.74D-08 29958.0
1.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 352 -760.3887053301 -4.89D-12 6.06D-09 3.74D-08 30039.6
1.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 353 -760.3887053301 1.08D-11 6.09D-09 3.74D-08 30118.4
1.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 354 -760.3887053301 -1.18D-11 6.12D-09 3.74D-08 30202.3
1.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 355 -760.3887053301 3.52D-12 6.15D-09 3.74D-08 30283.6
1.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 356 -760.3887053301 7.62D-12 6.18D-09 3.74D-08 30374.8
1.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 357 -760.3887053301 1.48D-12 6.21D-09 3.74D-08 30457.0
1.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 358 -760.3887053301 -8.07D-12 6.24D-09 3.74D-08 30543.5
1.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 359 -760.3887053301 4.21D-12 6.27D-09 3.74D-08 30632.9
1.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 360 -760.3887053301 -1.02D-12 6.30D-09 3.74D-08 30714.4
1.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 361 -760.3887053301 -2.27D-12 6.33D-09 3.74D-08 30797.9
1.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 362 -760.3887053301 -3.41D-13 6.36D-09 3.74D-08 30881.3
1.75D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 363 -760.3887053301 -1.48D-12 6.39D-09 3.74D-08 30962.0
1.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 364 -760.3887053301 -3.75D-12 6.42D-09 3.74D-08 31046.7
1.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 365 -760.3887053301 3.98D-12 6.45D-09 3.74D-08 31131.8
1.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 366 -760.3887053301 -5.80D-12 6.48D-09 3.74D-08 31213.8
1.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 367 -760.3887053301 9.78D-12 6.52D-09 3.74D-08 31301.3
1.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 368 -760.3887053301 -7.16D-12 6.55D-09 3.74D-08 31386.0
1.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 369 -760.3887053301 -1.14D-12 6.58D-09 3.74D-08 31468.5
1.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 370 -760.3887053301 -6.82D-13 6.61D-09 3.74D-08 31553.3
1.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 371 -760.3887053301 -6.82D-13 6.64D-09 3.74D-08 31634.7
1.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 372 -760.3887053301 5.46D-12 6.68D-09 3.74D-08 31718.3
1.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 373 -760.3887053301 -3.41D-13 6.71D-09 3.74D-08 31799.4
1.83D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 374 -760.3887053301 2.16D-12 6.74D-09 3.74D-08 31882.4
1.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 375 -760.3887053301 1.59D-12 6.78D-09 3.74D-08 31968.8
1.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 376 -760.3887053301 1.14D-12 6.81D-09 3.74D-08 32049.1
1.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 377 -760.3887053301 -6.25D-12 6.84D-09 3.74D-08 32135.6
1.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 378 -760.3887053301 5.46D-12 6.88D-09 3.74D-08 32225.7
1.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 379 -760.3887053301 2.16D-12 6.91D-09 3.74D-08 32307.6
1.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 380 -760.3887053301 -7.62D-12 6.95D-09 3.74D-08 32390.6
1.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 381 -760.3887053301 3.75D-12 6.98D-09 3.74D-08 32475.9
1.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 382 -760.3887053301 -2.16D-12 7.01D-09 3.74D-08 32557.2
1.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 383 -760.3887053301 2.27D-13 7.05D-09 3.74D-08 32646.2
1.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 384 -760.3887053301 -2.73D-12 7.08D-09 3.74D-08 32730.5
1.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 385 -760.3887053301 7.16D-12 7.12D-09 3.74D-08 32811.5
1.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 386 -760.3887053301 -2.27D-12 7.15D-09 3.74D-08 32895.0
1.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 387 -760.3887053301 -2.50D-12 7.19D-09 3.74D-08 32984.0
1.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 388 -760.3887053301 -1.59D-12 7.23D-09 3.74D-08 33066.4
1.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 389 -760.3887053301 5.46D-12 7.26D-09 3.74D-08 33156.1
1.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 390 -760.3887053301 6.25D-12 7.30D-09 3.74D-08 33244.4
1.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 391 -760.3887053301 -7.73D-12 7.33D-09 3.74D-08 33323.2
1.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 392 -760.3887053301 1.02D-12 7.37D-09 3.74D-08 33416.4
1.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 393 -760.3887053301 3.98D-12 7.41D-09 3.74D-08 33508.7
1.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 394 -760.3887053301 -2.61D-12 7.44D-09 3.74D-08 33596.7
2.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 395 -760.3887053301 -6.82D-13 7.48D-09 3.74D-08 33685.9
2.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 396 -760.3887053301 -8.07D-12 7.52D-09 3.74D-08 33765.8
2.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 397 -760.3887053301 6.48D-12 7.55D-09 3.74D-08 33850.8
2.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 398 -760.3887053301 -1.82D-12 7.59D-09 3.74D-08 33937.8
2.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 399 -760.3887053301 1.93D-12 7.63D-09 3.74D-08 34023.3
2.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 400 -760.3887053301 -5.34D-12 7.67D-09 3.74D-08 34109.3
2.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 401 -760.3887053301 5.91D-12 7.71D-09 3.74D-08 34198.2
2.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 402 -760.3887053301 -1.48D-12 7.75D-09 3.74D-08 34289.4
2.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 403 -760.3887053301 1.25D-12 7.78D-09 3.74D-08 34381.2
2.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 404 -760.3887053301 -2.05D-12 7.82D-09 3.74D-08 34468.9
2.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 405 -760.3887053301 2.84D-12 7.86D-09 3.74D-08 34554.6
2.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 406 -760.3887053301 -4.89D-12 7.90D-09 3.74D-08 34635.8
2.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 407 -760.3887053301 -7.96D-13 7.94D-09 3.74D-08 34724.1
2.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 408 -760.3887053301 4.21D-12 7.98D-09 3.74D-08 34806.7
2.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 409 -760.3887053301 6.82D-13 8.02D-09 3.74D-08 34890.7
2.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 410 -760.3887053301 1.59D-12 8.06D-09 3.74D-08 34978.7
2.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 411 -760.3887053301 -4.55D-13 8.10D-09 3.74D-08 35065.9
2.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 412 -760.3887053301 -3.18D-12 8.14D-09 3.74D-08 35145.8
2.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 413 -760.3887053301 2.27D-12 8.18D-09 3.74D-08 35229.8
2.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 414 -760.3887053301 -2.73D-12 8.22D-09 3.74D-08 35311.7
2.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 415 -760.3887053301 -6.82D-13 8.27D-09 3.74D-08 35398.9
2.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 416 -760.3887053301 3.64D-12 8.31D-09 3.74D-08 35482.7
2.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 417 -760.3887053301 -1.71D-12 8.35D-09 3.74D-08 35566.7
2.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 418 -760.3887053301 2.05D-12 8.39D-09 3.74D-08 35649.7
2.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 419 -760.3887053301 -4.66D-12 8.43D-09 3.74D-08 35734.1
2.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 420 -760.3887053301 3.07D-12 8.48D-09 3.74D-08 35813.9
2.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 421 -760.3887053301 0.00D+00 8.52D-09 3.74D-08 35897.9
2.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 422 -760.3887053301 2.96D-12 8.56D-09 3.74D-08 35981.9
2.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 423 -760.3887053301 1.14D-12 8.60D-09 3.74D-08 36063.8
2.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 424 -760.3887053301 -8.30D-12 8.65D-09 3.74D-08 36146.7
2.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 425 -760.3887053301 5.68D-13 8.69D-09 3.74D-08 36230.6
2.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 426 -760.3887053301 -1.71D-12 8.74D-09 3.74D-08 36319.0
2.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 427 -760.3887053301 2.96D-12 8.78D-09 3.74D-08 36406.1
2.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 428 -760.3887053301 -3.07D-12 8.82D-09 3.74D-08 36490.2
2.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 429 -760.3887053301 6.93D-12 8.87D-09 3.74D-08 36573.8
2.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 430 -760.3887053301 1.71D-12 8.91D-09 3.74D-08 36652.4
2.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 431 -760.3887053301 -3.64D-12 8.96D-09 3.74D-08 36733.1
2.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 432 -760.3887053301 -4.55D-12 9.00D-09 3.74D-08 36812.9
2.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 433 -760.3887053301 0.00D+00 9.05D-09 3.74D-08 36895.2
2.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 434 -760.3887053301 -9.09D-13 9.10D-09 3.74D-08 36974.3
2.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 435 -760.3887053301 4.21D-12 9.14D-09 3.74D-08 37053.2
2.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 436 -760.3887053301 -2.27D-12 9.19D-09 3.74D-08 37134.0
2.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 437 -760.3887053301 -4.32D-12 9.23D-09 3.74D-08 37213.8
2.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 438 -760.3887053301 2.84D-12 9.28D-09 3.74D-08 37294.7
2.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 439 -760.3887053301 6.82D-12 9.33D-09 3.74D-08 37373.3
2.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 440 -760.3887053301 -7.62D-12 9.38D-09 3.74D-08 37454.2
2.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 441 -760.3887053302 -5.00D-12 9.42D-09 3.74D-08 37534.0
2.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 442 -760.3887053301 9.09D-13 9.47D-09 3.74D-08 37609.7
2.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 443 -760.3887053302 -4.21D-12 9.52D-09 3.74D-08 37694.5
2.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 444 -760.3887053302 2.50D-12 9.57D-09 3.74D-08 37774.3
2.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 445 -760.3887053301 3.18D-12 9.62D-09 3.74D-08 37852.9
2.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 446 -760.3887053301 5.34D-12 9.67D-09 3.74D-08 37935.3
2.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 447 -760.3887053301 -2.27D-12 9.71D-09 3.74D-08 38015.2
2.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 448 -760.3887053301 1.71D-12 9.76D-09 3.74D-08 38097.0
2.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 449 -760.3887053301 -5.68D-13 9.81D-09 3.74D-08 38178.7
2.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 450 -760.3887053301 2.27D-13 9.86D-09 3.74D-08 38258.3
2.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 451 -760.3887053301 -4.55D-12 9.91D-09 3.74D-08 38339.8
2.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 452 -760.3887053301 -2.27D-13 9.97D-09 3.74D-08 38422.0
2.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 453 -760.3887053302 -2.96D-12 1.00D-08 3.74D-08 38507.4
2.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 454 -760.3887053301 5.80D-12 1.01D-08 3.74D-08 38592.8
2.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 455 -760.3887053301 -4.43D-12 1.01D-08 3.74D-08 38678.6
2.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 456 -760.3887053302 -1.93D-12 1.02D-08 3.74D-08 38761.2
2.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 457 -760.3887053302 9.09D-13 1.02D-08 3.74D-08 38844.0
2.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 458 -760.3887053302 -1.02D-11 1.03D-08 3.74D-08 38928.4
2.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 459 -760.3887053302 9.55D-12 1.03D-08 3.74D-08 39013.6
2.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 460 -760.3887053302 -3.07D-12 1.04D-08 3.74D-08 39102.3
2.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 461 -760.3887053302 -9.09D-13 1.04D-08 3.74D-08 39186.2
2.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 462 -760.3887053302 4.66D-12 1.05D-08 3.74D-08 39273.1
2.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 463 -760.3887053302 5.68D-13 1.05D-08 3.74D-08 39362.9
2.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 464 -760.3887053301 1.48D-12 1.06D-08 3.74D-08 39445.4
2.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 465 -760.3887053302 -3.41D-12 1.06D-08 3.74D-08 39531.2
2.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 466 -760.3887053301 3.98D-12 1.07D-08 3.74D-08 39613.1
2.75D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 467 -760.3887053302 -2.61D-12 1.08D-08 3.74D-08 39698.4
2.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 468 -760.3887053301 3.75D-12 1.08D-08 3.74D-08 39783.9
2.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 469 -760.3887053302 -5.00D-12 1.09D-08 3.74D-08 39866.3
2.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 470 -760.3887053302 -4.43D-12 1.09D-08 3.74D-08 39948.6
2.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 471 -760.3887053302 -2.05D-12 1.10D-08 3.74D-08 40037.0
2.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 472 -760.3887053302 -3.41D-13 1.10D-08 3.74D-08 40121.9
2.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 473 -760.3887053302 6.14D-12 1.11D-08 3.74D-08 40206.9
2.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 474 -760.3887053302 1.71D-12 1.12D-08 3.74D-08 40289.8
2.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 475 -760.3887053302 -2.27D-12 1.12D-08 3.74D-08 40373.7
2.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 476 -760.3887053302 -2.39D-12 1.13D-08 3.74D-08 40456.3
2.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 477 -760.3887053302 5.46D-12 1.13D-08 3.74D-08 40539.1
2.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 478 -760.3887053301 7.96D-13 1.14D-08 3.74D-08 40626.1
2.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 479 -760.3887053302 -7.96D-13 1.14D-08 3.74D-08 40712.0
2.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 480 -760.3887053302 -5.68D-13 1.15D-08 3.74D-08 40794.1
2.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 481 -760.3887053302 -6.82D-12 1.16D-08 3.74D-08 40879.4
2.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 482 -760.3887053301 1.18D-11 1.16D-08 3.74D-08 40959.5
2.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 483 -760.3887053302 -8.98D-12 1.17D-08 3.74D-08 41045.9
2.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 484 -760.3887053301 6.93D-12 1.17D-08 3.74D-08 41129.8
2.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 485 -760.3887053302 -8.41D-12 1.18D-08 3.74D-08 41213.2
3.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 486 -760.3887053302 -1.36D-12 1.19D-08 3.74D-08 41303.9
3.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 487 -760.3887053302 4.89D-12 1.19D-08 3.74D-08 41388.4
3.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 488 -760.3887053302 -6.03D-12 1.20D-08 3.74D-08 41473.9
3.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 489 -760.3887053302 7.39D-12 1.20D-08 3.74D-08 41560.0
3.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 490 -760.3887053301 2.50D-12 1.21D-08 3.74D-08 41641.9
3.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 491 -760.3887053302 -1.59D-12 1.22D-08 3.74D-08 41727.6
3.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 492 -760.3887053301 3.41D-12 1.22D-08 3.74D-08 41809.9
3.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 493 -760.3887053302 -3.98D-12 1.23D-08 3.74D-08 41897.3
3.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 494 -760.3887053302 -9.21D-12 1.24D-08 3.74D-08 41983.0
3.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 495 -760.3887053302 2.96D-12 1.24D-08 3.74D-08 42062.9
3.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 496 -760.3887053302 2.27D-12 1.25D-08 3.74D-08 42146.5
3.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 497 -760.3887053302 -7.39D-12 1.26D-08 3.74D-08 42231.6
3.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 498 -760.3887053302 3.30D-12 1.26D-08 3.74D-08 42317.3
3.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 499 -760.3887053302 -3.41D-13 1.27D-08 3.74D-08 42405.7
3.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 500 -760.3887053302 4.77D-12 1.27D-08 3.74D-08 42493.9
3.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 501 -760.3887053302 -7.96D-13 1.28D-08 3.74D-08 42575.0
3.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 502 -760.3887053302 -3.52D-12 1.29D-08 3.74D-08 42657.0
3.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 503 -760.3887053302 2.73D-12 1.29D-08 3.74D-08 42740.5
3.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 504 -760.3887053302 1.36D-12 1.30D-08 3.74D-08 42824.4
3.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 505 -760.3887053302 2.96D-12 1.31D-08 3.74D-08 42908.4
3.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 506 -760.3887053302 -5.91D-12 1.31D-08 3.74D-08 42991.5
3.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 507 -760.3887053302 4.55D-13 1.32D-08 3.74D-08 43078.3
3.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 508 -760.3887053302 -3.41D-12 1.33D-08 3.74D-08 43163.2
3.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 509 -760.3887053302 3.18D-12 1.34D-08 3.74D-08 43248.4
3.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 510 -760.3887053302 1.02D-12 1.34D-08 3.74D-08 43337.4
3.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 511 -760.3887053302 -7.39D-12 1.35D-08 3.74D-08 43420.0
3.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 512 -760.3887053302 0.00D+00 1.36D-08 3.74D-08 43500.5
3.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 513 -760.3887053302 4.66D-12 1.36D-08 3.74D-08 43586.8
3.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 514 -760.3887053302 5.34D-12 1.37D-08 3.74D-08 43675.5
3.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 515 -760.3887053302 -2.61D-12 1.38D-08 3.74D-08 43758.4
3.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 516 -760.3887053302 -9.09D-13 1.38D-08 3.74D-08 43850.7
3.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 517 -760.3887053302 -3.07D-12 1.39D-08 3.74D-08 43939.7
3.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 518 -760.3887053302 1.82D-12 1.40D-08 3.74D-08 44028.6
3.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 519 -760.3887053302 1.59D-12 1.41D-08 3.74D-08 44106.5
3.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 520 -760.3887053302 3.64D-12 1.41D-08 3.74D-08 44188.2
3.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 521 -760.3887053302 -3.07D-12 1.42D-08 3.74D-08 44279.0
3.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 522 -760.3887053302 -1.14D-13 1.43D-08 3.74D-08 44366.5
3.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 523 -760.3887053302 2.27D-12 1.44D-08 3.74D-08 44451.2
3.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 524 -760.3887053302 -5.57D-12 1.44D-08 3.74D-08 44529.3
3.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 525 -760.3887053302 -5.68D-13 1.45D-08 3.74D-08 44612.6
3.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 526 -760.3887053302 1.02D-12 1.46D-08 3.74D-08 44692.4
3.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 527 -760.3887053302 -5.57D-12 1.47D-08 3.74D-08 44777.5
3.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 528 -760.3887053302 6.71D-12 1.47D-08 3.74D-08 44860.5
3.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 529 -760.3887053302 -3.18D-12 1.48D-08 3.74D-08 44944.9
3.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 530 -760.3887053302 9.09D-13 1.49D-08 3.74D-08 45029.3
3.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 531 -760.3887053302 4.66D-12 1.50D-08 3.74D-08 45112.0
3.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 532 -760.3887053302 1.93D-12 1.51D-08 3.74D-08 45195.9
3.75D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 533 -760.3887053302 1.59D-12 1.51D-08 3.74D-08 45278.8
3.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 534 -760.3887053302 -6.14D-12 1.52D-08 3.74D-08 45361.9
3.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 535 -760.3887053302 -1.25D-12 1.53D-08 3.74D-08 45439.8
3.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 536 -760.3887053302 2.61D-12 1.54D-08 3.74D-08 45522.9
3.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 537 -760.3887053302 4.43D-12 1.54D-08 3.74D-08 45604.6
3.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 538 -760.3887053302 -6.14D-12 1.55D-08 3.74D-08 45687.4
3.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 539 -760.3887053302 -3.18D-12 1.56D-08 3.74D-08 45765.3
3.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 540 -760.3887053302 3.41D-13 1.57D-08 3.74D-08 45848.4
3.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 541 -760.3887053302 -4.43D-12 1.58D-08 3.74D-08 45930.9
3.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 542 -760.3887053302 4.77D-12 1.59D-08 3.74D-08 46014.0
3.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 543 -760.3887053302 -3.41D-13 1.59D-08 3.74D-08 46102.0
3.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 544 -760.3887053302 1.93D-12 1.60D-08 3.74D-08 46186.6
3.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 545 -760.3887053302 -8.41D-12 1.61D-08 3.74D-08 46269.7
3.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 546 -760.3887053302 2.84D-12 1.62D-08 3.74D-08 46354.8
4.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 547 -760.3887053302 0.00D+00 1.63D-08 3.74D-08 46435.5
4.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 548 -760.3887053302 4.21D-12 1.64D-08 3.74D-08 46522.4
4.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 549 -760.3887053302 -5.91D-12 1.64D-08 3.74D-08 46605.7
4.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 550 -760.3887053302 1.02D-12 1.65D-08 3.74D-08 46683.6
4.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 551 -760.3887053302 7.96D-13 1.66D-08 3.74D-08 46766.8
4.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 552 -760.3887053302 4.55D-12 1.67D-08 3.74D-08 46848.7
4.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 553 -760.3887053302 -6.82D-12 1.68D-08 3.74D-08 46931.3
4.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 554 -760.3887053302 -4.55D-13 1.69D-08 3.74D-08 47023.6
4.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 555 -760.3887053302 -1.71D-12 1.70D-08 3.74D-08 47109.9
4.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 556 -760.3887053302 4.43D-12 1.71D-08 3.74D-08 47191.4
4.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 557 -760.3887053302 1.71D-12 1.71D-08 3.74D-08 47276.7
4.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 558 -760.3887053302 -6.37D-12 1.72D-08 3.74D-08 47361.9
4.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 559 -760.3887053302 -1.14D-13 1.73D-08 3.74D-08 47445.3
4.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 560 -760.3887053302 1.82D-12 1.74D-08 3.74D-08 47530.9
4.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 561 -760.3887053302 -6.82D-12 1.75D-08 3.74D-08 47615.7
4.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 562 -760.3887053302 2.27D-12 1.76D-08 3.74D-08 47697.8
4.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 563 -760.3887053302 1.02D-12 1.77D-08 3.74D-08 47776.4
4.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 564 -760.3887053302 -4.55D-13 1.78D-08 3.74D-08 47857.5
4.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 565 -760.3887053302 2.27D-12 1.79D-08 3.74D-08 47941.7
4.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 566 -760.3887053302 -5.46D-12 1.80D-08 3.74D-08 48025.9
4.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 567 -760.3887053302 3.75D-12 1.81D-08 3.74D-08 48111.6
4.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 568 -760.3887053302 -6.25D-12 1.82D-08 3.74D-08 48195.8
4.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 569 -760.3887053302 4.21D-12 1.83D-08 3.74D-08 48277.9
4.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 570 -760.3887053302 -6.37D-12 1.84D-08 3.74D-08 48365.6
4.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 571 -760.3887053302 -1.71D-12 1.85D-08 3.74D-08 48450.1
4.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 572 -760.3887053302 4.66D-12 1.86D-08 3.74D-08 48536.2
4.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 573 -760.3887053302 2.84D-12 1.86D-08 3.74D-08 48616.8
4.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 574 -760.3887053302 -3.07D-12 1.87D-08 3.74D-08 48705.3
4.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 575 -760.3887053302 1.71D-12 1.88D-08 3.74D-08 48789.0
4.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 576 -760.3887053302 -3.30D-12 1.89D-08 3.74D-08 48879.4
4.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 577 -760.3887053302 1.48D-12 1.90D-08 3.74D-08 48960.5
4.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 578 -760.3887053302 7.96D-13 1.91D-08 3.74D-08 49041.7
4.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 579 -760.3887053302 -2.50D-12 1.92D-08 3.74D-08 49129.5
4.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 580 -760.3887053302 -4.89D-12 1.93D-08 3.74D-08 49212.1
4.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 581 -760.3887053302 6.59D-12 1.94D-08 3.74D-08 49293.4
4.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 582 -760.3887053302 -5.68D-13 1.96D-08 3.74D-08 49376.0
4.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 583 -760.3887053302 -2.50D-12 1.97D-08 3.74D-08 49457.1
4.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 584 -760.3887053302 5.34D-12 1.98D-08 3.74D-08 49542.1
4.83D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 585 -760.3887053302 2.05D-12 1.99D-08 3.74D-08 49623.0
4.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 586 -760.3887053302 -3.41D-12 2.00D-08 3.74D-08 49703.8
4.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 587 -760.3887053302 1.48D-12 2.01D-08 3.74D-08 49787.3
4.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 588 -760.3887053302 3.41D-13 2.02D-08 3.74D-08 49871.3
4.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 589 -760.3887053302 -5.34D-12 2.03D-08 3.74D-08 49951.1
4.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 590 -760.3887053302 -2.39D-12 2.04D-08 3.74D-08 50031.5
4.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 591 -760.3887053302 -1.25D-12 2.05D-08 3.74D-08 50112.6
5.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 592 -760.3887053302 -1.71D-12 2.06D-08 3.74D-08 50194.2
5.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 593 -760.3887053302 -4.21D-12 2.07D-08 3.74D-08 50282.1
5.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 594 -760.3887053302 9.55D-12 2.08D-08 3.74D-08 50364.0
5.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 595 -760.3887053302 -2.16D-12 2.09D-08 3.74D-08 50446.7
5.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 596 -760.3887053302 -2.61D-12 2.10D-08 3.74D-08 50527.6
5.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 597 -760.3887053302 0.00D+00 2.12D-08 3.74D-08 50612.6
5.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 598 -760.3887053302 -1.14D-12 2.13D-08 3.74D-08 50694.7
5.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 599 -760.3887053302 -1.14D-13 2.14D-08 3.74D-08 50777.9
5.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 600 -760.3887053302 -2.16D-12 2.15D-08 3.74D-08 50858.9
5.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 601 -760.3887053302 6.25D-12 2.16D-08 3.74D-08 50941.1
5.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 602 -760.3887053302 -7.50D-12 2.17D-08 3.74D-08 51020.7
5.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 603 -760.3887053302 1.71D-12 2.18D-08 3.74D-08 51105.9
5.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 604 -760.3887053302 0.00D+00 2.20D-08 3.74D-08 51189.7
5.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 605 -760.3887053302 -1.14D-13 2.21D-08 3.74D-08 51273.1
5.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 606 -760.3887053302 -3.87D-12 2.22D-08 3.74D-08 51356.8
5.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 607 -760.3887053302 2.05D-12 2.23D-08 3.74D-08 51438.8
5.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 608 -760.3887053302 -1.82D-12 2.24D-08 3.74D-08 51525.3
5.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 609 -760.3887053302 2.50D-12 2.25D-08 3.74D-08 51610.0
5.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 610 -760.3887053302 -1.14D-13 2.27D-08 3.74D-08 51696.2
5.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 611 -760.3887053302 -3.52D-12 2.28D-08 3.74D-08 51779.1
5.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 612 -760.3887053302 -4.55D-13 2.29D-08 3.74D-08 51868.2
5.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 613 -760.3887053302 -3.41D-12 2.30D-08 3.74D-08 51953.5
5.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 614 -760.3887053302 -1.14D-12 2.31D-08 3.74D-08 52040.2
5.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 615 -760.3887053302 3.30D-12 2.33D-08 3.74D-08 52121.8
5.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 616 -760.3887053302 2.50D-12 2.34D-08 3.74D-08 52212.2
5.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 617 -760.3887053302 1.59D-12 2.35D-08 3.74D-08 52295.7
5.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 618 -760.3887053302 -3.64D-12 2.36D-08 3.74D-08 52377.9
5.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 619 -760.3887053302 -2.27D-12 2.38D-08 3.74D-08 52464.1
5.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 620 -760.3887053302 -3.98D-12 2.39D-08 3.74D-08 52550.4
5.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 621 -760.3887053302 1.00D-11 2.40D-08 3.74D-08 52634.0
5.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 622 -760.3887053302 -6.71D-12 2.41D-08 3.74D-08 52716.3
5.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 623 -760.3887053302 -1.71D-12 2.43D-08 3.74D-08 52806.1
5.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 624 -760.3887053302 -1.14D-13 2.44D-08 3.74D-08 52892.7
5.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 625 -760.3887053302 -1.25D-12 2.45D-08 3.74D-08 52980.8
5.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 626 -760.3887053302 -4.89D-12 2.47D-08 3.74D-08 53063.5
5.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 627 -760.3887053302 5.91D-12 2.48D-08 3.74D-08 53149.5
6.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 628 -760.3887053302 -3.87D-12 2.49D-08 3.74D-08 53237.9
6.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 629 -760.3887053302 -1.36D-12 2.51D-08 3.74D-08 53320.3
6.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 630 -760.3887053302 -3.41D-12 2.52D-08 3.74D-08 53405.5
6.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 631 -760.3887053302 9.44D-12 2.53D-08 3.74D-08 53488.3
6.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 632 -760.3887053302 -1.41D-11 2.55D-08 3.74D-08 53574.7
6.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 633 -760.3887053302 -2.39D-12 2.56D-08 3.74D-08 53658.6
6.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 634 -760.3887053302 5.23D-12 2.57D-08 3.74D-08 53739.7
6.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 635 -760.3887053302 4.43D-12 2.59D-08 3.74D-08 53823.9
6.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 636 -760.3887053302 -4.55D-13 2.60D-08 3.74D-08 53906.8
6.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 637 -760.3887053302 -3.30D-12 2.61D-08 3.74D-08 53989.0
6.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 638 -760.3887053302 -4.55D-13 2.63D-08 3.74D-08 54072.1
6.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 639 -760.3887053302 2.27D-12 2.64D-08 3.74D-08 54152.0
6.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 640 -760.3887053302 -3.75D-12 2.66D-08 3.74D-08 54231.7
6.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 641 -760.3887053302 2.27D-12 2.67D-08 3.74D-08 54313.3
6.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 642 -760.3887053302 -2.27D-13 2.68D-08 3.74D-08 54396.6
6.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 643 -760.3887053302 3.30D-12 2.70D-08 3.74D-08 54479.2
6.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 644 -760.3887053302 -5.12D-12 2.71D-08 3.74D-08 54562.1
6.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 645 -760.3887053302 -6.37D-12 2.73D-08 3.74D-08 54648.3
6.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 646 -760.3887053302 6.93D-12 2.74D-08 3.74D-08 54737.1
6.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 647 -760.3887053302 -1.27D-11 2.76D-08 3.74D-08 54826.6
6.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 648 -760.3887053302 1.07D-11 2.77D-08 3.74D-08 54920.3
6.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 649 -760.3887053302 4.55D-12 2.79D-08 3.74D-08 55009.7
6.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 650 -760.3887053302 -1.01D-11 2.80D-08 3.74D-08 55092.7
6.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 651 -760.3887053302 -5.91D-12 2.82D-08 3.74D-08 55178.9
6.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 652 -760.3887053302 5.80D-12 2.83D-08 3.74D-08 55266.4
6.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 653 -760.3887053302 -1.36D-12 2.85D-08 3.74D-08 55355.8
6.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 654 -760.3887053302 -1.71D-12 2.86D-08 3.74D-08 55444.8
6.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 655 -760.3887053302 -4.55D-12 2.88D-08 3.74D-08 55537.6
6.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 656 -760.3887053302 7.16D-12 2.89D-08 3.74D-08 55625.9
6.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 657 -760.3887053302 -9.78D-12 2.91D-08 3.74D-08 55715.4
6.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 658 -760.3887053302 -2.05D-12 2.92D-08 3.74D-08 55795.9
7.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 659 -760.3887053302 -5.57D-12 2.94D-08 3.74D-08 55883.8
7.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 660 -760.3887053302 7.84D-12 2.95D-08 3.74D-08 55975.4
7.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 661 -760.3887053302 4.89D-12 2.97D-08 3.74D-08 56055.7
7.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 662 -760.3887053302 -1.02D-12 2.98D-08 3.74D-08 56144.5
7.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 663 -760.3887053302 -5.34D-12 3.00D-08 3.74D-08 56227.0
7.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 664 -760.3887053302 3.64D-12 3.02D-08 3.74D-08 56307.8
7.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 665 -760.3887053302 -6.25D-12 3.03D-08 3.74D-08 56387.4
7.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 666 -760.3887053302 1.59D-12 3.05D-08 3.74D-08 56473.6
7.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 667 -760.3887053302 -1.48D-12 3.06D-08 3.74D-08 56559.5
7.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 668 -760.3887053302 -1.14D-13 3.08D-08 3.74D-08 56651.0
7.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 669 -760.3887053302 2.84D-12 3.10D-08 3.74D-08 56732.4
7.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 670 -760.3887053302 -4.32D-12 3.11D-08 3.74D-08 56821.2
7.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 671 -760.3887053302 1.48D-12 3.13D-08 3.74D-08 56911.5
7.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 672 -760.3887053302 -1.71D-12 3.15D-08 3.74D-08 56994.4
7.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 673 -760.3887053302 -2.73D-12 3.16D-08 3.74D-08 57073.7
7.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 674 -760.3887053302 1.14D-12 3.18D-08 3.74D-08 57154.7
7.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 675 -760.3887053302 -7.05D-12 3.20D-08 3.74D-08 57235.8
7.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 676 -760.3887053302 -7.96D-13 3.22D-08 3.74D-08 57315.7
7.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 677 -760.3887053302 2.39D-12 3.23D-08 3.74D-08 57396.4
7.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 678 -760.3887053302 -6.59D-12 3.25D-08 3.74D-08 57475.0
7.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 679 -760.3887053302 -2.84D-12 3.27D-08 3.74D-08 57554.8
7.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 680 -760.3887053302 1.93D-12 3.28D-08 3.74D-08 57635.6
7.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 681 -760.3887053303 -2.50D-12 3.30D-08 3.74D-08 57714.2
7.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 682 -760.3887053302 5.68D-12 3.32D-08 3.74D-08 57792.8
7.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 683 -760.3887053302 -3.64D-12 3.34D-08 3.74D-08 57871.8
7.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 684 -760.3887053303 -3.64D-12 3.35D-08 3.74D-08 57954.5
8.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 685 -760.3887053302 9.32D-12 3.37D-08 3.74D-08 58033.6
8.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 686 -760.3887053303 -1.77D-11 3.39D-08 3.74D-08 58113.2
8.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 687 -760.3887053303 5.80D-12 3.41D-08 3.74D-08 58194.3
8.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 688 -760.3887053303 -7.96D-13 3.43D-08 3.74D-08 58273.6
8.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 689 -760.3887053303 2.16D-12 3.45D-08 3.74D-08 58355.6
8.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 690 -760.3887053303 -4.55D-12 3.46D-08 3.74D-08 58444.2
8.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 691 -760.3887053303 1.82D-12 3.48D-08 3.74D-08 58526.7
8.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 692 -760.3887053303 -5.46D-12 3.50D-08 3.74D-08 58611.9
8.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 693 -760.3887053303 -9.09D-13 3.52D-08 3.74D-08 58696.8
8.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 694 -760.3887053303 -1.59D-12 3.54D-08 3.74D-08 58781.0
8.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 695 -760.3887053303 2.73D-12 3.56D-08 3.74D-08 58863.6
8.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 696 -760.3887053303 -5.23D-12 3.58D-08 3.74D-08 58947.5
8.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 697 -760.3887053303 -1.48D-12 3.60D-08 3.74D-08 59031.6
8.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 698 -760.3887053303 -4.55D-13 3.61D-08 3.74D-08 59117.5
8.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 699 -760.3887053303 -7.28D-12 3.63D-08 3.74D-08 59207.5
8.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 700 -760.3887053303 7.62D-12 3.65D-08 3.74D-08 59292.7
8.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 701 -760.3887053303 -5.34D-12 3.67D-08 3.74D-08 59383.1
8.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 702 -760.3887053303 -4.66D-12 3.69D-08 3.74D-08 59470.3
8.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 703 -760.3887053303 2.27D-13 3.71D-08 3.74D-08 59549.0
8.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 704 -760.3887053303 -6.82D-13 3.73D-08 3.74D-08 59629.2
8.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 705 -760.3887053303 2.61D-12 3.75D-08 3.74D-08 59708.8
8.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 706 -760.3887053303 -2.96D-12 3.77D-08 3.74D-08 59796.1
8.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 707 -760.3887053303 3.07D-12 3.79D-08 3.74D-08 59878.7
9.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 708 -760.3887053303 -1.13D-11 3.81D-08 3.74D-08 59963.7
9.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 709 -760.3887053303 1.25D-12 3.83D-08 3.74D-08 60043.1
9.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 710 -760.3887053303 2.27D-12 3.85D-08 3.74D-08 60127.4
9.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 711 -760.3887053303 7.96D-13 3.87D-08 3.74D-08 60210.3
9.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 712 -760.3887053303 -7.05D-12 3.89D-08 3.74D-08 60289.7
9.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 713 -760.3887053303 -3.52D-12 3.92D-08 3.74D-08 60376.2
9.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 714 -760.3887053303 1.14D-13 3.94D-08 3.74D-08 60457.0
9.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 715 -760.3887053303 2.50D-12 3.96D-08 3.74D-08 60544.4
9.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 716 -760.3887053303 -5.57D-12 3.98D-08 3.74D-08 60628.5
9.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 717 -760.3887053303 -2.61D-12 4.00D-08 3.74D-08 60710.2
9.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 718 -760.3887053303 9.55D-12 4.02D-08 3.74D-08 60793.1
9.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 719 -760.3887053303 -1.31D-11 4.04D-08 3.74D-08 60872.6
9.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 720 -760.3887053303 1.14D-13 4.06D-08 3.74D-08 60954.0
9.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 721 -760.3887053303 -2.27D-13 4.09D-08 3.74D-08 61035.6
9.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 722 -760.3887053303 -1.48D-12 4.11D-08 3.74D-08 61116.3
9.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 723 -760.3887053303 -1.71D-12 4.13D-08 3.74D-08 61203.6
9.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 724 -760.3887053303 1.48D-12 4.15D-08 3.74D-08 61282.7
9.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 725 -760.3887053303 -2.50D-12 4.17D-08 3.74D-08 61370.5
9.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 726 -760.3887053303 -3.41D-13 4.20D-08 3.74D-08 61452.0
9.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 727 -760.3887053303 -1.02D-12 4.22D-08 3.74D-08 61537.2
1.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 728 -760.3887053303 -1.02D-12 4.24D-08 3.74D-08 61626.3
1.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 729 -760.3887053303 -5.68D-12 4.26D-08 3.74D-08 61712.0
1.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 730 -760.3887053303 -5.91D-12 4.29D-08 3.74D-08 61795.1
1.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 731 -760.3887053303 7.62D-12 4.31D-08 3.74D-08 61888.3
1.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 732 -760.3887053303 -4.32D-12 4.33D-08 3.74D-08 61979.4
1.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 733 -760.3887053303 -8.41D-12 4.36D-08 3.74D-08 62062.9
1.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 734 -760.3887053303 5.00D-12 4.38D-08 3.74D-08 62151.9
1.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 735 -760.3887053303 -5.68D-12 4.40D-08 3.74D-08 62247.1
1.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 736 -760.3887053303 -1.93D-12 4.43D-08 3.74D-08 62330.3
1.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 737 -760.3887053303 -4.55D-13 4.45D-08 3.74D-08 62424.0
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 738 -760.3887053303 -4.77D-12 4.47D-08 3.74D-08 62512.6
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 739 -760.3887053303 9.09D-13 4.50D-08 3.74D-08 62604.7
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 740 -760.3887053303 -5.12D-12 4.52D-08 3.74D-08 62692.4
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 741 -760.3887053303 -3.64D-12 4.55D-08 3.74D-08 62786.5
1.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 742 -760.3887053303 5.68D-13 4.57D-08 3.74D-08 62868.9
1.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 743 -760.3887053303 -3.98D-12 4.60D-08 3.74D-08 62965.9
1.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 744 -760.3887053303 -2.16D-12 4.62D-08 3.74D-08 63042.7
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 745 -760.3887053303 -1.14D-12 4.64D-08 3.74D-08 63135.0
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 746 -760.3887053304 -4.21D-12 4.67D-08 3.74D-08 63224.1
1.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 747 -760.3887053304 -7.96D-13 4.69D-08 3.74D-08 63310.1
1.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 748 -760.3887053303 3.52D-12 4.72D-08 3.74D-08 63398.9
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 749 -760.3887053304 -4.43D-12 4.74D-08 3.74D-08 63492.4
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 750 -760.3887053304 -5.68D-13 4.77D-08 3.74D-08 63582.0
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 751 -760.3887053304 -2.73D-12 4.80D-08 3.74D-08 63675.8
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 752 -760.3887053304 -6.37D-12 4.82D-08 3.74D-08 63766.1
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 753 -760.3887053304 -2.16D-12 4.85D-08 3.74D-08 63846.3
1.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 754 -760.3887053304 -8.41D-12 4.87D-08 3.74D-08 63932.2
1.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 755 -760.3887053304 2.39D-12 4.90D-08 3.74D-08 64028.7
1.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 756 -760.3887053304 -3.41D-12 4.93D-08 3.74D-08 64115.0
1.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 757 -760.3887053304 1.14D-13 4.95D-08 3.74D-08 64203.7
1.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 758 -760.3887053304 -2.61D-12 4.98D-08 3.74D-08 64292.7
1.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 759 -760.3887053304 2.05D-12 5.01D-08 3.74D-08 64378.9
1.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 760 -760.3887053304 -1.06D-11 5.03D-08 3.74D-08 64472.7
1.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 761 -760.3887053304 3.52D-12 5.06D-08 3.74D-08 64562.6
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 762 -760.3887053304 -5.23D-12 5.09D-08 3.74D-08 64655.9
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 763 -760.3887053304 1.71D-12 5.11D-08 3.74D-08 64745.6
1.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 764 -760.3887053304 -7.16D-12 5.14D-08 3.74D-08 64833.9
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 765 -760.3887053304 2.05D-12 5.17D-08 3.74D-08 64919.2
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 766 -760.3887053304 -9.09D-12 5.20D-08 3.74D-08 65011.5
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 767 -760.3887053304 -6.37D-12 5.22D-08 3.74D-08 65107.8
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 768 -760.3887053304 5.68D-13 5.25D-08 3.74D-08 65198.8
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 769 -760.3887053304 -5.68D-12 5.28D-08 3.74D-08 65281.2
1.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 770 -760.3887053304 3.87D-12 5.31D-08 3.74D-08 65376.1
1.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 771 -760.3887053304 -4.09D-12 5.34D-08 3.74D-08 65470.9
1.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 772 -760.3887053304 5.23D-12 5.37D-08 3.74D-08 65566.7
1.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 773 -760.3887053304 -6.59D-12 5.39D-08 3.74D-08 65659.3
1.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 774 -760.3887053304 -1.59D-12 5.42D-08 3.74D-08 65737.5
1.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 775 -760.3887053304 -1.30D-11 5.45D-08 3.74D-08 65822.2
1.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 776 -760.3887053304 4.77D-12 5.48D-08 3.74D-08 65909.9
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 777 -760.3887053304 -2.05D-12 5.51D-08 3.74D-08 65999.0
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 778 -760.3887053304 -2.39D-12 5.54D-08 3.74D-08 66087.5
1.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 779 -760.3887053304 -1.06D-11 5.57D-08 3.74D-08 66173.5
1.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 780 -760.3887053304 -1.59D-12 5.60D-08 3.74D-08 66259.4
1.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 781 -760.3887053304 -8.07D-12 5.63D-08 3.74D-08 66348.8
1.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 782 -760.3887053304 9.78D-12 5.66D-08 3.74D-08 66437.0
1.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 783 -760.3887053304 -2.27D-12 5.69D-08 3.74D-08 66521.1
1.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 784 -760.3887053304 -7.73D-12 5.72D-08 3.74D-08 66613.7
1.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 785 -760.3887053305 -1.65D-11 5.75D-08 3.74D-08 66700.5
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 786 -760.3887053305 5.57D-12 5.78D-08 3.74D-08 66790.7
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 787 -760.3887053305 -5.00D-12 5.81D-08 3.74D-08 66880.6
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 788 -760.3887053305 7.96D-13 5.85D-08 3.74D-08 66960.5
1.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 789 -760.3887053305 -1.01D-11 5.88D-08 3.74D-08 67050.3
1.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 790 -760.3887053305 9.55D-12 5.91D-08 3.74D-08 67136.8
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 791 -760.3887053305 -1.52D-11 5.94D-08 3.74D-08 67214.0
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 792 -760.3887053305 6.82D-13 5.97D-08 3.74D-08 67298.0
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 793 -760.3887053305 -5.23D-12 6.00D-08 3.74D-08 67386.9
1.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 794 -760.3887053305 -3.41D-13 6.04D-08 3.74D-08 67472.4
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 795 -760.3887053305 -7.96D-13 6.07D-08 3.74D-08 67558.5
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 796 -760.3887053305 -1.60D-11 6.10D-08 3.74D-08 67648.3
1.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 797 -760.3887053305 -3.64D-12 6.13D-08 3.74D-08 67736.7
1.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 798 -760.3887053305 -1.02D-12 6.17D-08 3.74D-08 67824.7
1.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 799 -760.3887053305 -3.75D-12 6.20D-08 3.74D-08 67915.8
1.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 800 -760.3887053305 7.96D-13 6.23D-08 3.74D-08 68004.0
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 801 -760.3887053305 -2.27D-12 6.27D-08 3.74D-08 68093.8
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 802 -760.3887053305 9.09D-13 6.30D-08 3.74D-08 68175.2
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 803 -760.3887053305 -1.38D-11 6.33D-08 3.74D-08 68259.6
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 804 -760.3887053305 -1.82D-12 6.37D-08 3.74D-08 68346.0
1.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 805 -760.3887053305 3.75D-12 6.40D-08 3.74D-08 68431.3
1.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 806 -760.3887053305 -1.01D-11 6.44D-08 3.74D-08 68521.2
1.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 807 -760.3887053305 -6.59D-12 6.47D-08 3.74D-08 68606.5
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 808 -760.3887053305 -5.23D-12 6.51D-08 3.74D-08 68695.1
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 809 -760.3887053305 -4.21D-12 6.54D-08 3.74D-08 68779.1
1.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 810 -760.3887053305 5.68D-13 6.58D-08 3.74D-08 68863.3
1.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 811 -760.3887053306 -9.78D-12 6.61D-08 3.74D-08 68953.7
1.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 812 -760.3887053306 -2.50D-12 6.65D-08 3.74D-08 69049.2
1.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 813 -760.3887053306 -5.46D-12 6.68D-08 3.74D-08 69135.8
1.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 814 -760.3887053306 -3.87D-12 6.72D-08 3.74D-08 69221.4
1.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 815 -760.3887053306 -6.82D-12 6.76D-08 3.74D-08 69308.8
1.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 816 -760.3887053306 -1.36D-12 6.79D-08 3.74D-08 69393.7
1.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 817 -760.3887053306 -1.36D-12 6.83D-08 3.74D-08 69480.1
1.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 818 -760.3887053306 -6.71D-12 6.87D-08 3.74D-08 69567.3
1.62D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 819 -760.3887053306 3.41D-13 6.90D-08 3.74D-08 69651.6
1.63D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 820 -760.3887053306 -1.17D-11 6.94D-08 3.74D-08 69743.1
1.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 821 -760.3887053306 -3.52D-12 6.98D-08 3.74D-08 69830.9
1.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 822 -760.3887053306 1.36D-12 7.01D-08 3.74D-08 69920.5
1.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 823 -760.3887053306 -1.49D-11 7.05D-08 3.74D-08 70007.1
1.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 824 -760.3887053306 2.27D-12 7.09D-08 3.74D-08 70097.4
1.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 825 -760.3887053306 -1.43D-11 7.13D-08 3.74D-08 70186.1
1.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 826 -760.3887053306 4.89D-12 7.17D-08 3.74D-08 70272.9
1.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 827 -760.3887053306 -1.00D-11 7.20D-08 3.74D-08 70363.1
1.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 828 -760.3887053306 -1.03D-11 7.24D-08 3.74D-08 70453.7
1.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 829 -760.3887053306 -2.61D-12 7.28D-08 3.74D-08 70534.4
1.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 830 -760.3887053307 -7.39D-12 7.32D-08 3.74D-08 70621.6
1.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 831 -760.3887053307 -5.57D-12 7.36D-08 3.74D-08 70708.5
1.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 832 -760.3887053307 -1.25D-12 7.40D-08 3.74D-08 70783.6
1.74D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 833 -760.3887053307 -6.25D-12 7.44D-08 3.74D-08 70871.2
1.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 834 -760.3887053307 -2.05D-12 7.48D-08 3.74D-08 70962.2
1.76D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 835 -760.3887053307 -1.02D-11 7.52D-08 3.74D-08 71049.6
1.77D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 836 -760.3887053307 -4.66D-12 7.56D-08 3.74D-08 71134.5
1.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 837 -760.3887053307 -2.73D-12 7.60D-08 3.74D-08 71225.8
1.79D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 838 -760.3887053307 -5.34D-12 7.64D-08 3.74D-08 71313.2
1.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 839 -760.3887053307 -2.84D-12 7.68D-08 3.74D-08 71390.0
1.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 840 -760.3887053307 -1.55D-11 7.72D-08 3.74D-08 71469.2
1.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 841 -760.3887053307 1.14D-12 7.77D-08 3.74D-08 71560.6
1.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 842 -760.3887053307 -1.25D-12 7.81D-08 3.74D-08 71649.2
1.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 843 -760.3887053307 -1.26D-11 7.85D-08 3.74D-08 71736.0
1.85D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 844 -760.3887053307 -3.18D-12 7.89D-08 3.74D-08 71820.8
1.86D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 845 -760.3887053307 -1.08D-11 7.93D-08 3.74D-08 71906.8
1.87D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 846 -760.3887053307 -1.17D-11 7.98D-08 3.74D-08 72000.0
1.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 847 -760.3887053307 4.32D-12 8.02D-08 3.74D-08 72088.7
1.89D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 848 -760.3887053308 -1.42D-11 8.06D-08 3.74D-08 72172.3
1.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 849 -760.3887053308 -6.82D-12 8.11D-08 3.74D-08 72265.5
1.91D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 850 -760.3887053308 -1.10D-11 8.15D-08 3.74D-08 72353.0
1.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 851 -760.3887053308 -4.55D-13 8.19D-08 3.74D-08 72439.4
1.93D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 852 -760.3887053308 -7.96D-12 8.24D-08 3.74D-08 72532.4
1.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 853 -760.3887053308 -3.75D-12 8.28D-08 3.74D-08 72620.5
1.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 854 -760.3887053308 -7.05D-12 8.33D-08 3.74D-08 72711.4
1.96D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 855 -760.3887053308 -5.34D-12 8.37D-08 3.74D-08 72798.6
1.97D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 856 -760.3887053308 -1.14D-11 8.42D-08 3.74D-08 72875.4
1.98D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 857 -760.3887053308 -5.12D-12 8.46D-08 3.74D-08 72962.9
1.99D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 858 -760.3887053308 -9.09D-12 8.51D-08 3.74D-08 73049.4
2.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 859 -760.3887053308 6.82D-13 8.55D-08 3.74D-08 73128.3
2.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 860 -760.3887053308 -9.09D-12 8.60D-08 3.74D-08 73219.6
2.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 861 -760.3887053308 -1.14D-11 8.65D-08 3.74D-08 73307.6
2.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 862 -760.3887053308 -3.64D-12 8.69D-08 3.74D-08 73394.1
2.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 863 -760.3887053309 -1.17D-11 8.74D-08 3.74D-08 73482.6
2.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 864 -760.3887053309 -7.84D-12 8.79D-08 3.74D-08 73563.9
2.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 865 -760.3887053309 -7.16D-12 8.83D-08 3.74D-08 73649.5
2.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 866 -760.3887053309 -2.50D-12 8.88D-08 3.74D-08 73733.8
2.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 867 -760.3887053309 -1.61D-11 8.93D-08 3.74D-08 73825.7
2.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 868 -760.3887053309 -7.50D-12 8.98D-08 3.74D-08 73912.5
2.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 869 -760.3887053309 -5.23D-12 9.03D-08 3.74D-08 74000.7
2.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 870 -760.3887053309 -8.53D-12 9.07D-08 3.74D-08 74084.3
2.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 871 -760.3887053309 -7.62D-12 9.12D-08 3.74D-08 74171.6
2.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 872 -760.3887053309 -1.36D-11 9.17D-08 3.74D-08 74258.0
2.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 873 -760.3887053309 -7.16D-12 9.22D-08 3.74D-08 74345.3
2.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 874 -760.3887053309 -4.55D-12 9.27D-08 3.74D-08 74438.0
2.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 875 -760.3887053310 -4.09D-12 9.32D-08 3.74D-08 74534.3
2.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 876 -760.3887053310 -1.47D-11 9.37D-08 3.74D-08 74619.6
2.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 877 -760.3887053310 -9.66D-12 9.42D-08 3.74D-08 74716.5
2.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 878 -760.3887053310 -4.21D-12 9.47D-08 3.74D-08 74805.3
2.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 879 -760.3887053310 -6.82D-12 9.52D-08 3.74D-08 74896.9
2.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 880 -760.3887053310 -1.74D-11 9.57D-08 3.74D-08 74979.2
2.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 881 -760.3887053310 -6.93D-12 9.63D-08 3.74D-08 75069.7
2.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 882 -760.3887053310 -6.59D-12 9.68D-08 3.74D-08 75161.3
2.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 883 -760.3887053310 -8.30D-12 9.73D-08 3.74D-08 75246.0
2.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 884 -760.3887053310 -1.31D-11 9.78D-08 3.74D-08 75324.2
2.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 885 -760.3887053310 -9.09D-12 9.84D-08 3.74D-08 75402.5
2.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 886 -760.3887053311 -1.17D-11 9.89D-08 3.74D-08 75491.3
2.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 887 -760.3887053311 -1.00D-11 9.94D-08 3.74D-08 75583.6
2.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 888 -760.3887053311 -6.37D-12 9.99D-08 3.74D-08 75663.6
2.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 889 -760.3887053311 -1.16D-11 1.00D-07 3.74D-08 75752.3
2.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 890 -760.3887053311 -9.66D-12 1.01D-07 3.74D-08 75839.4
2.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 891 -760.3887053311 -7.39D-12 1.02D-07 3.74D-08 75925.6
2.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 892 -760.3887053311 -1.61D-11 1.02D-07 3.74D-08 76008.6
2.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 893 -760.3887053311 -1.72D-11 1.03D-07 3.74D-08 76103.9
2.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 894 -760.3887053311 -2.84D-12 1.03D-07 3.74D-08 76195.5
2.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 895 -760.3887053311 -6.82D-12 1.04D-07 3.74D-08 76285.6
2.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 896 -760.3887053312 -1.53D-11 1.04D-07 3.74D-08 76380.8
2.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 897 -760.3887053312 -5.12D-12 1.05D-07 3.74D-08 76469.4
2.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 898 -760.3887053312 -2.60D-11 1.05D-07 3.74D-08 76557.5
2.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 899 -760.3887053312 -6.82D-13 1.06D-07 3.74D-08 76645.9
2.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 900 -760.3887053312 -1.16D-11 1.07D-07 3.74D-08 76737.6
2.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 901 -760.3887053312 -6.82D-12 1.07D-07 3.74D-08 76825.6
2.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 902 -760.3887053312 -1.59D-11 1.08D-07 3.74D-08 76915.4
2.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 903 -760.3887053312 -1.60D-11 1.08D-07 3.74D-08 77003.8
2.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 904 -760.3887053313 -7.96D-12 1.09D-07 3.74D-08 77093.7
2.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 905 -760.3887053313 -8.75D-12 1.10D-07 3.74D-08 77187.2
2.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 906 -760.3887053313 -1.32D-11 1.10D-07 3.74D-08 77272.8
2.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 907 -760.3887053313 -1.43D-11 1.11D-07 3.74D-08 77355.5
2.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 908 -760.3887053313 -1.05D-11 1.11D-07 3.74D-08 77441.3
2.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 909 -760.3887053313 -1.39D-11 1.12D-07 3.74D-08 77529.8
2.62D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 910 -760.3887053313 -1.92D-11 1.12D-07 3.74D-08 77615.3
2.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 911 -760.3887053313 -9.55D-12 1.13D-07 3.74D-08 77707.2
2.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 912 -760.3887053314 -1.18D-11 1.14D-07 3.74D-08 77795.7
2.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 913 -760.3887053314 -9.78D-12 1.14D-07 3.74D-08 77880.9
2.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 914 -760.3887053314 -1.08D-11 1.15D-07 3.74D-08 77968.4
2.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 915 -760.3887053314 -2.40D-11 1.16D-07 3.74D-08 78057.7
2.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 916 -760.3887053314 -6.59D-12 1.16D-07 3.74D-08 78139.8
2.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 917 -760.3887053314 -2.05D-11 1.17D-07 3.74D-08 78216.6
2.74D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 918 -760.3887053314 -5.00D-12 1.17D-07 3.74D-08 78305.3
2.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 919 -760.3887053314 -1.82D-11 1.18D-07 3.74D-08 78392.0
2.77D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 920 -760.3887053315 -1.27D-11 1.19D-07 3.74D-08 78476.4
2.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 921 -760.3887053315 -2.15D-11 1.19D-07 3.74D-08 78563.1
2.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 922 -760.3887053315 -4.43D-12 1.20D-07 3.74D-08 78649.7
2.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 923 -760.3887053315 -1.91D-11 1.21D-07 3.74D-08 78735.8
2.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 924 -760.3887053315 -1.93D-11 1.21D-07 3.74D-08 78822.2
2.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 925 -760.3887053315 -9.09D-12 1.22D-07 3.74D-08 78908.9
2.86D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 926 -760.3887053315 -8.75D-12 1.23D-07 3.74D-08 78993.8
2.87D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 927 -760.3887053316 -2.11D-11 1.23D-07 3.74D-08 79084.3
2.89D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 928 -760.3887053316 -7.39D-12 1.24D-07 3.74D-08 79166.7
2.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 929 -760.3887053316 -2.29D-11 1.25D-07 3.74D-08 79246.2
2.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 930 -760.3887053316 -1.88D-11 1.25D-07 3.74D-08 79332.2
2.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 931 -760.3887053316 -1.07D-11 1.26D-07 3.74D-08 79417.2
2.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 932 -760.3887053316 -1.61D-11 1.27D-07 3.74D-08 79502.3
2.97D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 933 -760.3887053317 -1.88D-11 1.27D-07 3.74D-08 79591.3
2.98D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 934 -760.3887053317 -1.60D-11 1.28D-07 3.74D-08 79677.4
3.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 935 -760.3887053317 -1.23D-11 1.29D-07 3.74D-08 79761.2
3.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 936 -760.3887053317 -2.25D-11 1.29D-07 3.74D-08 79842.6
3.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 937 -760.3887053317 -1.67D-11 1.30D-07 3.74D-08 79927.4
3.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 938 -760.3887053317 -9.21D-12 1.31D-07 3.74D-08 80014.9
3.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 939 -760.3887053318 -2.24D-11 1.31D-07 3.74D-08 80093.1
3.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 940 -760.3887053318 -2.05D-11 1.32D-07 3.74D-08 80180.4
3.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 941 -760.3887053318 -1.41D-11 1.33D-07 3.74D-08 80265.9
3.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 942 -760.3887053318 -1.59D-11 1.34D-07 3.74D-08 80350.5
3.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 943 -760.3887053318 -3.13D-11 1.34D-07 3.74D-08 80443.7
3.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 944 -760.3887053318 -5.23D-12 1.35D-07 3.74D-08 80530.0
3.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 945 -760.3887053319 -1.67D-11 1.36D-07 3.74D-08 80613.1
3.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 946 -760.3887053319 -2.29D-11 1.36D-07 3.74D-08 80705.1
3.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 947 -760.3887053319 -2.05D-11 1.37D-07 3.74D-08 80789.6
3.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 948 -760.3887053319 -1.35D-11 1.38D-07 3.74D-08 80876.5
3.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 949 -760.3887053319 -1.43D-11 1.39D-07 3.74D-08 80966.5
3.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 950 -760.3887053320 -2.76D-11 1.39D-07 3.74D-08 81046.7
3.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 951 -760.3887053320 -1.96D-11 1.40D-07 3.74D-08 81132.3
3.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 952 -760.3887053320 -2.07D-11 1.41D-07 3.74D-08 81217.8
3.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 953 -760.3887053320 -2.17D-11 1.42D-07 3.74D-08 81297.6
3.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 954 -760.3887053320 -1.63D-11 1.42D-07 3.74D-08 81375.8
3.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 955 -760.3887053321 -1.93D-11 1.43D-07 3.74D-08 81464.4
3.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 956 -760.3887053321 -2.15D-11 1.44D-07 3.74D-08 81549.6
3.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 957 -760.3887053321 -1.83D-11 1.45D-07 3.74D-08 81640.1
3.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 958 -760.3887053321 -1.86D-11 1.46D-07 3.74D-08 81726.4
3.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 959 -760.3887053321 -2.67D-11 1.46D-07 3.74D-08 81811.2
3.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 960 -760.3887053322 -2.25D-11 1.47D-07 3.74D-08 81900.1
3.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 961 -760.3887053322 -2.25D-11 1.48D-07 3.74D-08 81992.0
3.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 962 -760.3887053322 -2.02D-11 1.49D-07 3.74D-08 82071.2
3.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 963 -760.3887053322 -2.56D-11 1.50D-07 3.74D-08 82165.6
3.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 964 -760.3887053323 -2.22D-11 1.50D-07 3.74D-08 82252.5
3.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 965 -760.3887053323 -2.42D-11 1.51D-07 3.74D-08 82347.4
3.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 966 -760.3887053323 -1.48D-11 1.52D-07 3.74D-08 82437.8
3.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 967 -760.3887053323 -2.43D-11 1.53D-07 3.74D-08 82524.7
3.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 968 -760.3887053323 -2.83D-11 1.54D-07 3.74D-08 82611.8
3.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 969 -760.3887053324 -1.93D-11 1.54D-07 3.74D-08 82702.3
3.62D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 970 -760.3887053324 -2.65D-11 1.55D-07 3.74D-08 82795.5
3.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 971 -760.3887053324 -2.58D-11 1.56D-07 3.74D-08 82886.7
3.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 972 -760.3887053324 -1.60D-11 1.57D-07 3.74D-08 82974.1
3.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 973 -760.3887053325 -2.91D-11 1.58D-07 3.74D-08 83063.0
3.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 974 -760.3887053325 -2.38D-11 1.59D-07 3.74D-08 83156.0
3.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 975 -760.3887053325 -2.90D-11 1.60D-07 3.74D-08 83249.5
3.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 976 -760.3887053325 -2.89D-11 1.60D-07 3.74D-08 83338.2
3.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 977 -760.3887053326 -2.42D-11 1.61D-07 3.74D-08 83429.2
3.77D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 978 -760.3887053326 -2.21D-11 1.62D-07 3.74D-08 83522.8
3.79D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 979 -760.3887053326 -2.85D-11 1.63D-07 3.74D-08 83604.5
3.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 980 -760.3887053326 -2.55D-11 1.64D-07 3.74D-08 83689.6
3.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 981 -760.3887053327 -2.19D-11 1.65D-07 3.74D-08 83783.1
3.86D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 982 -760.3887053327 -2.97D-11 1.66D-07 3.74D-08 83875.4
3.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 983 -760.3887053327 -3.48D-11 1.67D-07 3.74D-08 83965.3
3.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 984 -760.3887053328 -1.88D-11 1.67D-07 3.74D-08 84058.9
3.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 985 -760.3887053328 -3.94D-11 1.68D-07 3.74D-08 84144.5
3.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 986 -760.3887053328 -2.91D-11 1.69D-07 3.74D-08 84238.1
3.96D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 987 -760.3887053328 -2.31D-11 1.70D-07 3.74D-08 84316.0
3.98D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 988 -760.3887053329 -2.86D-11 1.71D-07 3.74D-08 84403.8
4.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 989 -760.3887053329 -2.65D-11 1.72D-07 3.74D-08 84487.4
4.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 990 -760.3887053329 -3.16D-11 1.73D-07 3.74D-08 84581.0
4.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 991 -760.3887053330 -3.64D-11 1.74D-07 3.74D-08 84667.2
4.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 992 -760.3887053330 -2.06D-11 1.75D-07 3.74D-08 84750.1
4.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 993 -760.3887053330 -3.64D-11 1.76D-07 3.74D-08 84838.1
4.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 994 -760.3887053330 -2.33D-11 1.77D-07 3.74D-08 84930.2
4.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 995 -760.3887053331 -3.33D-11 1.78D-07 3.74D-08 85010.8
4.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 996 -760.3887053331 -3.09D-11 1.79D-07 3.74D-08 85103.2
4.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 997 -760.3887053331 -2.84D-11 1.80D-07 3.74D-08 85178.7
4.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 998 -760.3887053332 -4.70D-11 1.81D-07 3.74D-08 85253.4
4.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 999 -760.3887053332 -3.32D-11 1.82D-07 3.74D-08 85327.4
4.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1000 -760.3887053332 -2.66D-11 1.82D-07 3.74D-08 85406.8
4.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1001 -760.3887053333 -3.29D-11 1.83D-07 3.74D-08 85493.9
4.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1002 -760.3887053333 -3.74D-11 1.84D-07 3.74D-08 85581.0
4.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1003 -760.3887053333 -2.98D-11 1.85D-07 3.74D-08 85671.1
4.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1004 -760.3887053334 -3.51D-11 1.86D-07 3.74D-08 85757.2
4.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1005 -760.3887053334 -4.16D-11 1.87D-07 3.74D-08 85834.0
4.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1006 -760.3887053335 -2.97D-11 1.88D-07 3.74D-08 85917.5
4.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1007 -760.3887053335 -4.04D-11 1.89D-07 3.74D-08 86004.9
4.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1008 -760.3887053335 -3.39D-11 1.91D-07 3.74D-08 86087.6
4.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1009 -760.3887053336 -3.94D-11 1.92D-07 3.74D-08 86173.7
4.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1010 -760.3887053336 -3.35D-11 1.93D-07 3.74D-08 86247.1
4.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1011 -760.3887053336 -4.50D-11 1.94D-07 3.74D-08 86325.8
4.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1012 -760.3887053337 -2.01D-11 1.95D-07 3.74D-08 86399.7
4.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1013 -760.3887053337 -4.84D-11 1.96D-07 3.74D-08 86476.5
4.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1014 -760.3887053338 -3.82D-11 1.97D-07 3.74D-08 86564.6
4.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1015 -760.3887053338 -4.33D-11 1.98D-07 3.74D-08 86655.1
4.63D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1016 -760.3887053338 -2.89D-11 1.99D-07 3.74D-08 86745.4
4.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1017 -760.3887053339 -4.12D-11 2.00D-07 3.74D-08 86831.9
4.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1018 -760.3887053339 -5.06D-11 2.01D-07 3.74D-08 86916.3
4.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1019 -760.3887053340 -3.74D-11 2.02D-07 3.74D-08 87006.5
4.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1020 -760.3887053340 -3.34D-11 2.03D-07 3.74D-08 87091.6
4.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1021 -760.3887053340 -4.74D-11 2.04D-07 3.74D-08 87180.7
4.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1022 -760.3887053341 -3.47D-11 2.05D-07 3.74D-08 87267.5
4.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1023 -760.3887053341 -5.62D-11 2.07D-07 3.74D-08 87353.1
4.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1024 -760.3887053342 -3.17D-11 2.08D-07 3.74D-08 87440.9
4.86D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1025 -760.3887053342 -4.90D-11 2.09D-07 3.74D-08 87531.6
4.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1026 -760.3887053342 -4.21D-11 2.10D-07 3.74D-08 87616.8
4.91D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1027 -760.3887053343 -4.32D-11 2.11D-07 3.74D-08 87705.0
4.93D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1028 -760.3887053343 -4.33D-11 2.12D-07 3.74D-08 87797.9
4.96D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1029 -760.3887053344 -4.41D-11 2.13D-07 3.74D-08 87888.1
4.99D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1030 -760.3887053344 -4.12D-11 2.14D-07 3.74D-08 87975.9
5.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1031 -760.3887053345 -5.80D-11 2.16D-07 3.74D-08 88073.5
5.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1032 -760.3887053345 -4.66D-11 2.17D-07 3.74D-08 88160.0
5.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1033 -760.3887053346 -4.32D-11 2.18D-07 3.74D-08 88244.8
5.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1034 -760.3887053346 -5.15D-11 2.19D-07 3.74D-08 88341.4
5.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1035 -760.3887053347 -4.49D-11 2.20D-07 3.74D-08 88425.3
5.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1036 -760.3887053347 -4.52D-11 2.21D-07 3.74D-08 88512.3
5.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1037 -760.3887053348 -5.07D-11 2.23D-07 3.74D-08 88599.3
5.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1038 -760.3887053348 -5.30D-11 2.24D-07 3.74D-08 88684.6
5.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1039 -760.3887053349 -4.20D-11 2.25D-07 3.74D-08 88776.8
5.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1040 -760.3887053349 -5.66D-11 2.26D-07 3.74D-08 88863.5
5.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1041 -760.3887053350 -6.05D-11 2.28D-07 3.74D-08 88953.4
5.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1042 -760.3887053350 -4.14D-11 2.29D-07 3.74D-08 89048.9
5.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1043 -760.3887053351 -5.55D-11 2.30D-07 3.74D-08 89136.5
5.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1044 -760.3887053351 -4.81D-11 2.31D-07 3.74D-08 89232.7
5.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1045 -760.3887053352 -5.59D-11 2.32D-07 3.74D-08 89317.1
5.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1046 -760.3887053352 -5.35D-11 2.34D-07 3.74D-08 89406.2
5.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1047 -760.3887053353 -6.00D-11 2.35D-07 3.74D-08 89491.4
5.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1048 -760.3887053353 -5.16D-11 2.36D-07 3.74D-08 89571.8
5.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1049 -760.3887053354 -5.12D-11 2.38D-07 3.74D-08 89653.1
5.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1050 -760.3887053354 -5.41D-11 2.39D-07 3.74D-08 89738.5
5.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1051 -760.3887053355 -7.20D-11 2.40D-07 3.74D-08 89825.5
5.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1052 -760.3887053356 -4.26D-11 2.41D-07 3.74D-08 89909.6
5.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1053 -760.3887053356 -6.66D-11 2.43D-07 3.74D-08 89997.8
5.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1054 -760.3887053357 -6.38D-11 2.44D-07 3.74D-08 90086.2
5.70D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1055 -760.3887049620 3.74D-07 4.54D-05 3.74D-08 90173.3
1.06D-06 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1056 -760.3887055470 -5.85D-07 9.90D-07 3.74D-08 90256.0
2.34D-08 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1057 -760.3887053710 1.76D-07 7.45D-07 3.74D-08 90343.5
1.77D-08 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1058 -760.3887054115 -4.06D-08 2.08D-07 3.74D-08 90428.8
4.92D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1059 -760.3887053561 5.55D-08 3.76D-08 3.74D-08 90512.9
9.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1060 -760.3887053275 2.86D-08 1.10D-08 3.74D-08 90599.9
3.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1061 -760.3887053326 -5.06D-09 6.73D-09 3.74D-08 90690.3
2.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1062 -760.3887053315 1.09D-09 6.73D-09 3.74D-08 90778.3
2.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1063 -760.3887053309 6.16D-10 6.74D-09 3.74D-08 90866.4
2.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1064 -760.3887053305 3.26D-10 6.75D-09 3.74D-08 90952.7
2.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1065 -760.3887053304 1.80D-10 6.75D-09 3.74D-08 91039.5
2.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1066 -760.3887053303 9.31D-11 6.76D-09 3.74D-08 91128.2
2.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1067 -760.3887053302 4.46D-11 6.77D-09 3.74D-08 91218.7
3.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1068 -760.3887053302 2.77D-11 6.78D-09 3.74D-08 91309.8
3.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1069 -760.3887053302 1.76D-11 6.79D-09 3.74D-08 91389.7
3.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1070 -760.3887053302 6.14D-12 6.80D-09 3.74D-08 91475.6
3.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1071 -760.3887053302 4.32D-12 6.81D-09 3.74D-08 91564.7
3.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1072 -760.3887053302 -4.09D-12 6.82D-09 3.74D-08 91656.1
3.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1073 -760.3887053302 7.50D-12 6.82D-09 3.74D-08 91745.5
3.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1074 -760.3887053302 -3.52D-12 6.83D-09 3.74D-08 91837.0
3.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1075 -760.3887053302 2.27D-13 6.84D-09 3.74D-08 91925.1
3.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1076 -760.3887053302 -6.25D-12 6.85D-09 3.74D-08 92014.1
3.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1077 -760.3887053302 7.50D-12 6.87D-09 3.74D-08 92104.3
3.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1078 -760.3887053302 -7.96D-13 6.88D-09 3.74D-08 92189.9
3.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1079 -760.3887053302 3.98D-12 6.89D-09 3.74D-08 92280.6
3.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1080 -760.3887053302 -2.61D-12 6.90D-09 3.74D-08 92361.8
3.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1081 -760.3887053302 1.25D-12 6.91D-09 3.74D-08 92450.7
3.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1082 -760.3887053302 -4.66D-12 6.92D-09 3.74D-08 92540.2
3.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1083 -760.3887053302 3.07D-12 6.93D-09 3.74D-08 92620.1
3.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1084 -760.3887053302 1.71D-12 6.94D-09 3.74D-08 92704.6
3.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1085 -760.3887053302 -9.09D-13 6.95D-09 3.74D-08 92794.4
3.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1086 -760.3887053302 7.96D-13 6.97D-09 3.74D-08 92880.9
3.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1087 -760.3887053301 8.30D-12 6.98D-09 3.74D-08 92969.8
3.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1088 -760.3887053302 -1.19D-11 6.99D-09 3.74D-08 93058.9
3.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1089 -760.3887053302 2.61D-12 7.00D-09 3.74D-08 93142.8
3.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1090 -760.3887053302 -1.36D-12 7.01D-09 3.74D-08 93233.4
3.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1091 -760.3887053302 5.80D-12 7.03D-09 3.74D-08 93322.9
3.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1092 -760.3887053302 -4.21D-12 7.04D-09 3.74D-08 93413.7
3.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1093 -760.3887053302 -2.84D-12 7.05D-09 3.74D-08 93498.0
3.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1094 -760.3887053302 4.09D-12 7.06D-09 3.74D-08 93584.7
3.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1095 -760.3887053302 -3.64D-12 7.08D-09 3.74D-08 93671.2
3.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1096 -760.3887053302 2.27D-12 7.09D-09 3.74D-08 93756.5
3.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1097 -760.3887053302 -4.55D-13 7.10D-09 3.74D-08 93840.6
3.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1098 -760.3887053302 -9.32D-12 7.11D-09 3.74D-08 93932.2
3.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1099 -760.3887053302 7.16D-12 7.13D-09 3.74D-08 94010.1
3.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1100 -760.3887053302 -2.27D-13 7.14D-09 3.74D-08 94097.9
3.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1101 -760.3887053302 -3.41D-13 7.15D-09 3.74D-08 94184.4
3.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1102 -760.3887053302 -3.41D-13 7.17D-09 3.74D-08 94265.8
3.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1103 -760.3887053302 2.61D-12 7.18D-09 3.74D-08 94355.9
3.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1104 -760.3887053302 4.55D-13 7.19D-09 3.74D-08 94439.8
3.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1105 -760.3887053302 -6.71D-12 7.21D-09 3.74D-08 94526.3
3.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1106 -760.3887053302 2.84D-12 7.22D-09 3.74D-08 94618.0
3.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1107 -760.3887053302 -4.32D-12 7.23D-09 3.74D-08 94704.8
3.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1108 -760.3887053302 1.31D-11 7.25D-09 3.74D-08 94791.5
3.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1109 -760.3887053302 -8.19D-12 7.26D-09 3.74D-08 94876.8
3.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1110 -760.3887053302 5.34D-12 7.28D-09 3.74D-08 94966.0
3.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1111 -760.3887053302 -2.16D-12 7.29D-09 3.74D-08 95052.6
3.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1112 -760.3887053302 -1.82D-12 7.30D-09 3.74D-08 95138.4
3.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1113 -760.3887053302 1.48D-12 7.32D-09 3.74D-08 95227.5
3.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1114 -760.3887053302 2.50D-12 7.33D-09 3.74D-08 95317.9
3.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1115 -760.3887053302 -6.25D-12 7.35D-09 3.74D-08 95408.6
3.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1116 -760.3887053302 1.06D-11 7.36D-09 3.74D-08 95489.4
3.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1117 -760.3887053302 -1.59D-12 7.38D-09 3.74D-08 95578.0
3.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1118 -760.3887053302 -9.09D-13 7.39D-09 3.74D-08 95668.1
3.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1119 -760.3887053302 -5.80D-12 7.40D-09 3.74D-08 95751.7
3.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1120 -760.3887053302 -2.27D-12 7.42D-09 3.74D-08 95837.2
3.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1121 -760.3887053302 -3.41D-12 7.43D-09 3.74D-08 95917.4
3.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1122 -760.3887053302 -3.18D-12 7.45D-09 3.74D-08 96004.4
3.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1123 -760.3887053302 4.09D-12 7.46D-09 3.74D-08 96094.2
3.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1124 -760.3887053302 -3.41D-13 7.48D-09 3.74D-08 96184.7
3.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1125 -760.3887053302 2.05D-12 7.49D-09 3.74D-08 96272.6
3.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1126 -760.3887053302 -2.96D-12 7.51D-09 3.74D-08 96364.5
3.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1127 -760.3887053302 2.16D-12 7.52D-09 3.74D-08 96453.6
3.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1128 -760.3887053302 -5.68D-13 7.54D-09 3.74D-08 96541.3
3.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1129 -760.3887053302 4.32D-12 7.55D-09 3.74D-08 96619.7
3.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1130 -760.3887053302 -3.87D-12 7.57D-09 3.74D-08 96705.7
3.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1131 -760.3887053302 -1.48D-12 7.58D-09 3.74D-08 96789.3
3.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1132 -760.3887053302 0.00D+00 7.60D-09 3.74D-08 96884.7
3.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1133 -760.3887053302 3.87D-12 7.61D-09 3.74D-08 96967.9
3.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1134 -760.3887053302 -4.55D-13 7.63D-09 3.74D-08 97055.4
3.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1135 -760.3887053302 -6.71D-12 7.64D-09 3.74D-08 97148.0
3.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1136 -760.3887053302 5.68D-12 7.66D-09 3.74D-08 97243.5
3.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1137 -760.3887053302 3.98D-12 7.67D-09 3.74D-08 97328.1
3.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1138 -760.3887053302 -6.93D-12 7.69D-09 3.74D-08 97423.3
3.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1139 -760.3887053302 2.73D-12 7.70D-09 3.74D-08 97509.2
3.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1140 -760.3887053302 6.48D-12 7.72D-09 3.74D-08 97597.0
3.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1141 -760.3887053302 -4.43D-12 7.73D-09 3.74D-08 97692.3
3.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1142 -760.3887053302 -8.41D-12 7.75D-09 3.74D-08 97778.5
3.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1143 -760.3887053302 8.64D-12 7.77D-09 3.74D-08 97862.3
3.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1144 -760.3887053302 -5.80D-12 7.78D-09 3.74D-08 97955.7
3.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1145 -760.3887053302 -1.14D-13 7.80D-09 3.74D-08 98038.8
3.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1146 -760.3887053302 9.09D-13 7.81D-09 3.74D-08 98132.9
3.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1147 -760.3887053302 2.50D-12 7.83D-09 3.74D-08 98217.9
3.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1148 -760.3887053302 -3.75D-12 7.84D-09 3.74D-08 98308.6
3.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1149 -760.3887053302 8.07D-12 7.86D-09 3.74D-08 98401.0
3.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1150 -760.3887053302 -5.57D-12 7.88D-09 3.74D-08 98492.0
3.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1151 -760.3887053302 3.30D-12 7.89D-09 3.74D-08 98588.0
3.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1152 -760.3887053302 2.27D-12 7.91D-09 3.74D-08 98677.9
3.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1153 -760.3887053302 -1.82D-12 7.92D-09 3.74D-08 98768.8
3.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1154 -760.3887053302 -1.08D-11 7.94D-09 3.74D-08 98849.4
3.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1155 -760.3887053302 7.73D-12 7.96D-09 3.74D-08 98939.6
3.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1156 -760.3887053302 3.07D-12 7.97D-09 3.74D-08 99035.7
3.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1157 -760.3887053302 -8.41D-12 7.99D-09 3.74D-08 99118.7
3.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1158 -760.3887053302 1.03D-11 8.00D-09 3.74D-08 99204.0
3.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1159 -760.3887053302 -5.23D-12 8.02D-09 3.74D-08 99292.5
3.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1160 -760.3887053302 3.30D-12 8.04D-09 3.74D-08 99382.0
3.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1161 -760.3887053302 -5.46D-12 8.05D-09 3.74D-08 99471.9
3.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1162 -760.3887053302 9.21D-12 8.07D-09 3.74D-08 99558.8
3.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1163 -760.3887053302 -6.25D-12 8.09D-09 3.74D-08 99640.3
3.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1164 -760.3887053302 1.82D-12 8.10D-09 3.74D-08 99720.9
3.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1165 -760.3887053302 -1.14D-12 8.12D-09 3.74D-08 99807.5
3.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1166 -760.3887053302 -3.41D-13 8.13D-09 3.74D-08 99893.4
3.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1167 -760.3887053302 -1.02D-12 8.15D-09 3.74D-08 99980.3
3.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1168 -760.3887053302 -2.39D-12 8.17D-09 3.74D-08100066.5
3.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1169 -760.3887053302 1.14D-12 8.18D-09 3.74D-08100153.5
3.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1170 -760.3887053302 1.48D-12 8.20D-09 3.74D-08100239.4
3.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1171 -760.3887053302 6.82D-13 8.22D-09 3.74D-08100324.4
3.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1172 -760.3887053302 -5.12D-12 8.23D-09 3.74D-08100406.1
3.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1173 -760.3887053302 4.09D-12 8.25D-09 3.74D-08100494.5
3.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1174 -760.3887053302 3.41D-13 8.27D-09 3.74D-08100580.6
3.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1175 -760.3887053302 -3.98D-12 8.28D-09 3.74D-08100666.6
3.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1176 -760.3887053302 6.71D-12 8.30D-09 3.74D-08100750.4
3.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1177 -760.3887053302 -5.34D-12 8.32D-09 3.74D-08100835.3
3.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1178 -760.3887053302 -7.28D-12 8.33D-09 3.74D-08100924.0
3.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1179 -760.3887053302 6.03D-12 8.35D-09 3.74D-08101012.7
3.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1180 -760.3887053302 5.46D-12 8.37D-09 3.74D-08101094.5
3.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1181 -760.3887053302 -8.87D-12 8.39D-09 3.74D-08101180.2
3.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1182 -760.3887053302 5.46D-12 8.40D-09 3.74D-08101263.8
3.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1183 -760.3887053302 6.82D-13 8.42D-09 3.74D-08101346.0
3.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1184 -760.3887053302 -2.84D-12 8.44D-09 3.74D-08101435.7
3.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1185 -760.3887053302 4.55D-13 8.45D-09 3.74D-08101521.0
3.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1186 -760.3887053302 -3.41D-13 8.47D-09 3.74D-08101606.0
3.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1187 -760.3887053302 3.41D-13 8.49D-09 3.74D-08101689.3
3.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1188 -760.3887053302 6.93D-12 8.51D-09 3.74D-08101780.0
3.75D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1189 -760.3887053302 -2.96D-12 8.52D-09 3.74D-08101863.2
3.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1190 -760.3887053302 -6.03D-12 8.54D-09 3.74D-08101948.3
3.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1191 -760.3887053302 5.57D-12 8.56D-09 3.74D-08102036.9
3.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1192 -760.3887053302 -4.66D-12 8.58D-09 3.74D-08102126.3
3.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1193 -760.3887053302 -5.00D-12 8.59D-09 3.74D-08102217.5
3.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1194 -760.3887053302 3.98D-12 8.61D-09 3.74D-08102295.2
3.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1195 -760.3887053302 4.21D-12 8.63D-09 3.74D-08102376.6
3.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1196 -760.3887053302 0.00D+00 8.65D-09 3.74D-08102467.6
3.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1197 -760.3887053302 -4.89D-12 8.66D-09 3.74D-08102556.4
3.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1198 -760.3887053302 7.16D-12 8.68D-09 3.74D-08102634.4
3.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1199 -760.3887053302 -3.52D-12 8.70D-09 3.74D-08102723.0
3.83D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1200 -760.3887053302 1.36D-12 8.72D-09 3.74D-08102805.2
3.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1201 -760.3887053302 -5.34D-12 8.73D-09 3.74D-08102888.9
3.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1202 -760.3887053302 1.93D-12 8.75D-09 3.74D-08102972.7
3.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1203 -760.3887053302 6.59D-12 8.77D-09 3.74D-08103052.3
3.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1204 -760.3887053302 -1.19D-11 8.79D-09 3.74D-08103141.4
3.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1205 -760.3887053302 3.41D-13 8.81D-09 3.74D-08103226.7
3.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1206 -760.3887053302 1.30D-11 8.82D-09 3.74D-08103311.0
3.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1207 -760.3887053302 -1.25D-12 8.84D-09 3.74D-08103391.1
3.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1208 -760.3887053302 -5.57D-12 8.86D-09 3.74D-08103470.9
3.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1209 -760.3887053302 -3.52D-12 8.88D-09 3.74D-08103553.3
3.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1210 -760.3887053302 3.30D-12 8.90D-09 3.74D-08103639.8
3.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1211 -760.3887053302 -2.27D-13 8.91D-09 3.74D-08103723.3
3.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1212 -760.3887053302 5.12D-12 8.93D-09 3.74D-08103807.5
3.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1213 -760.3887053302 -1.15D-11 8.95D-09 3.74D-08103890.5
3.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1214 -760.3887053302 3.75D-12 8.97D-09 3.74D-08103975.8
3.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1215 -760.3887053302 -3.41D-13 8.99D-09 3.74D-08104061.4
3.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1216 -760.3887053302 2.05D-12 9.00D-09 3.74D-08104144.9
3.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1217 -760.3887053302 0.00D+00 9.02D-09 3.74D-08104230.4
3.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1218 -760.3887053302 -1.93D-12 9.04D-09 3.74D-08104316.8
3.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1219 -760.3887053302 3.87D-12 9.06D-09 3.74D-08104395.6
3.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1220 -760.3887053302 -4.66D-12 9.08D-09 3.74D-08104477.0
4.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1221 -760.3887053302 8.98D-12 9.10D-09 3.74D-08104560.5
4.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1222 -760.3887053302 -9.44D-12 9.12D-09 3.74D-08104648.2
4.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1223 -760.3887053302 6.82D-13 9.13D-09 3.74D-08104724.0
4.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1224 -760.3887053302 2.39D-12 9.15D-09 3.74D-08104806.0
4.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1225 -760.3887053302 -5.46D-12 9.17D-09 3.74D-08104894.1
4.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1226 -760.3887053302 5.46D-12 9.19D-09 3.74D-08104979.7
4.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1227 -760.3887053302 -5.34D-12 9.21D-09 3.74D-08105062.7
4.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1228 -760.3887053302 9.09D-13 9.23D-09 3.74D-08105145.9
4.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1229 -760.3887053302 1.14D-12 9.25D-09 3.74D-08105229.4
4.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1230 -760.3887053302 -1.14D-12 9.27D-09 3.74D-08105314.4
4.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1231 -760.3887053302 -7.96D-13 9.28D-09 3.74D-08105394.8
4.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1232 -760.3887053302 1.71D-12 9.30D-09 3.74D-08105479.6
4.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1233 -760.3887053302 4.32D-12 9.32D-09 3.74D-08105560.0
4.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1234 -760.3887053302 1.02D-12 9.34D-09 3.74D-08105648.4
4.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1235 -760.3887053302 -7.96D-12 9.36D-09 3.74D-08105734.3
4.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1236 -760.3887053302 1.93D-12 9.38D-09 3.74D-08105814.7
4.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1237 -760.3887053302 9.09D-13 9.40D-09 3.74D-08105898.2
4.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1238 -760.3887053302 8.30D-12 9.42D-09 3.74D-08105981.8
4.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1239 -760.3887053302 -4.89D-12 9.44D-09 3.74D-08106062.5
4.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1240 -760.3887053302 -6.03D-12 9.46D-09 3.74D-08106143.1
4.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1241 -760.3887053302 3.98D-12 9.48D-09 3.74D-08106223.9
4.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1242 -760.3887053302 2.73D-12 9.49D-09 3.74D-08106305.3
4.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1243 -760.3887053302 -2.50D-12 9.51D-09 3.74D-08106386.9
4.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1244 -760.3887053302 2.16D-12 9.53D-09 3.74D-08106470.2
4.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1245 -760.3887053302 4.55D-12 9.55D-09 3.74D-08106555.1
4.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1246 -760.3887053302 -4.89D-12 9.57D-09 3.74D-08106637.0
4.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1247 -760.3887053302 1.14D-13 9.59D-09 3.74D-08106719.7
4.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1248 -760.3887053302 -5.80D-12 9.61D-09 3.74D-08106804.5
4.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1249 -760.3887053302 4.43D-12 9.63D-09 3.74D-08106885.2
4.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1250 -760.3887053302 9.55D-12 9.65D-09 3.74D-08106966.7
4.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1251 -760.3887053302 -2.84D-12 9.67D-09 3.74D-08107048.3
4.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1252 -760.3887053302 -6.59D-12 9.69D-09 3.74D-08107138.0
4.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1253 -760.3887053302 -1.59D-12 9.71D-09 3.74D-08107215.7
4.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1254 -760.3887053302 -1.93D-12 9.73D-09 3.74D-08107298.9
4.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1255 -760.3887053302 5.46D-12 9.75D-09 3.74D-08107378.6
4.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1256 -760.3887053302 -7.28D-12 9.77D-09 3.74D-08107459.9
4.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1257 -760.3887053302 5.12D-12 9.79D-09 3.74D-08107544.8
4.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1258 -760.3887053302 3.18D-12 9.81D-09 3.74D-08107627.6
4.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1259 -760.3887053302 2.39D-12 9.83D-09 3.74D-08107711.6
4.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1260 -760.3887053302 -7.16D-12 9.85D-09 3.74D-08107795.3
4.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1261 -760.3887053302 -3.98D-12 9.87D-09 3.74D-08107879.7
4.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1262 -760.3887053302 -9.09D-13 9.89D-09 3.74D-08107961.0
4.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1263 -760.3887053302 5.91D-12 9.91D-09 3.74D-08108044.6
4.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1264 -760.3887053302 -3.41D-13 9.93D-09 3.74D-08108128.4
4.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1265 -760.3887053302 -4.55D-13 9.95D-09 3.74D-08108214.5
4.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1266 -760.3887053302 3.18D-12 9.97D-09 3.74D-08108298.2
4.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1267 -760.3887053302 -2.39D-12 9.99D-09 3.74D-08108379.9
4.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1268 -760.3887053302 5.57D-12 1.00D-08 3.74D-08108465.1
4.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1269 -760.3887053302 -4.66D-12 1.00D-08 3.74D-08108539.7
4.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1270 -760.3887053302 -2.96D-12 1.01D-08 3.74D-08108621.9
4.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1271 -760.3887053302 -1.48D-12 1.01D-08 3.74D-08108701.9
4.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1272 -760.3887053302 -1.71D-12 1.01D-08 3.74D-08108786.9
4.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1273 -760.3887053302 -1.14D-12 1.01D-08 3.74D-08108860.6
4.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1274 -760.3887053302 1.14D-13 1.01D-08 3.74D-08108940.8
4.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1275 -760.3887053302 1.93D-12 1.02D-08 3.74D-08109025.4
4.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1276 -760.3887053302 2.05D-12 1.02D-08 3.74D-08109109.1
4.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1277 -760.3887053302 3.07D-12 1.02D-08 3.74D-08109194.5
4.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1278 -760.3887053302 1.14D-13 1.02D-08 3.74D-08109275.4
4.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1279 -760.3887053302 -2.27D-12 1.02D-08 3.74D-08109356.4
4.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1280 -760.3887053302 -5.68D-13 1.03D-08 3.74D-08109439.2
4.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1281 -760.3887053302 4.55D-13 1.03D-08 3.74D-08109523.6
4.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1282 -760.3887053302 1.36D-12 1.03D-08 3.74D-08109599.2
4.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1283 -760.3887053302 1.02D-12 1.03D-08 3.74D-08109680.3
4.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1284 -760.3887053302 -2.84D-12 1.03D-08 3.74D-08109761.2
4.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1285 -760.3887053302 -4.55D-13 1.04D-08 3.74D-08109842.2
4.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1286 -760.3887053302 1.82D-12 1.04D-08 3.74D-08109927.1
4.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1287 -760.3887053302 1.25D-12 1.04D-08 3.74D-08110010.8
4.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1288 -760.3887053302 -7.96D-13 1.04D-08 3.74D-08110091.3
4.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1289 -760.3887053302 -2.16D-12 1.05D-08 3.74D-08110173.2
4.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1290 -760.3887053302 3.64D-12 1.05D-08 3.74D-08110253.4
4.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1291 -760.3887053302 1.36D-12 1.05D-08 3.74D-08110338.5
4.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1292 -760.3887053302 5.80D-12 1.05D-08 3.74D-08110414.8
4.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1293 -760.3887053302 -8.87D-12 1.05D-08 3.74D-08110505.8
4.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1294 -760.3887053302 -5.68D-12 1.06D-08 3.74D-08110591.2
4.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1295 -760.3887053302 0.00D+00 1.06D-08 3.74D-08110668.1
4.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1296 -760.3887053302 6.93D-12 1.06D-08 3.74D-08110760.9
4.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1297 -760.3887053302 -5.46D-12 1.06D-08 3.74D-08110849.9
4.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1298 -760.3887053302 -1.25D-12 1.06D-08 3.74D-08110925.6
4.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1299 -760.3887053302 -3.41D-13 1.07D-08 3.74D-08111014.0
4.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1300 -760.3887053302 -4.89D-12 1.07D-08 3.74D-08111104.2
4.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1301 -760.3887053302 8.19D-12 1.07D-08 3.74D-08111189.5
4.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1302 -760.3887053302 -2.61D-12 1.07D-08 3.74D-08111279.5
4.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1303 -760.3887053302 -7.96D-13 1.08D-08 3.74D-08111371.9
4.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1304 -760.3887053302 3.18D-12 1.08D-08 3.74D-08111460.2
4.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1305 -760.3887053302 -2.05D-12 1.08D-08 3.74D-08111546.1
4.75D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1306 -760.3887053302 -7.96D-13 1.08D-08 3.74D-08111641.8
4.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1307 -760.3887053302 -2.27D-12 1.08D-08 3.74D-08111728.7
4.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1308 -760.3887053302 2.05D-12 1.09D-08 3.74D-08111809.2
4.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1309 -760.3887053302 -1.14D-13 1.09D-08 3.74D-08111889.2
4.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1310 -760.3887053302 3.18D-12 1.09D-08 3.74D-08111971.1
4.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1311 -760.3887053302 -4.55D-12 1.09D-08 3.74D-08112051.7
4.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1312 -760.3887053302 2.27D-12 1.10D-08 3.74D-08112138.7
4.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1313 -760.3887053302 -9.32D-12 1.10D-08 3.74D-08112218.6
4.83D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1314 -760.3887053302 8.98D-12 1.10D-08 3.74D-08112300.4
4.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1315 -760.3887053302 -2.39D-12 1.10D-08 3.74D-08112376.3
4.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1316 -760.3887053302 -1.07D-11 1.10D-08 3.74D-08112461.2
4.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1317 -760.3887053302 1.65D-11 1.11D-08 3.74D-08112543.3
4.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1318 -760.3887053302 -8.53D-12 1.11D-08 3.74D-08112625.6
4.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1319 -760.3887053302 1.14D-13 1.11D-08 3.74D-08112708.0
4.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1320 -760.3887053302 -8.07D-12 1.11D-08 3.74D-08112788.4
4.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1321 -760.3887053302 1.14D-11 1.12D-08 3.74D-08112874.0
4.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1322 -760.3887053302 -1.71D-12 1.12D-08 3.74D-08112956.3
4.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1323 -760.3887053302 3.18D-12 1.12D-08 3.74D-08113037.9
4.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1324 -760.3887053302 -1.14D-12 1.12D-08 3.74D-08113116.4
4.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1325 -760.3887053302 -1.48D-12 1.13D-08 3.74D-08113196.6
4.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1326 -760.3887053302 2.27D-12 1.13D-08 3.74D-08113281.4
4.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1327 -760.3887053302 6.82D-13 1.13D-08 3.74D-08113363.0
4.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1328 -760.3887053302 -3.64D-12 1.13D-08 3.74D-08113443.2
4.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1329 -760.3887053302 -5.68D-13 1.13D-08 3.74D-08113528.0
4.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1330 -760.3887053302 3.30D-12 1.14D-08 3.74D-08113605.6
5.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1331 -760.3887053302 -1.25D-12 1.14D-08 3.74D-08113686.6
5.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1332 -760.3887053302 -3.18D-12 1.14D-08 3.74D-08113767.5
5.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1333 -760.3887053302 4.43D-12 1.14D-08 3.74D-08113848.5
5.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1334 -760.3887053302 -6.71D-12 1.15D-08 3.74D-08113927.4
5.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1335 -760.3887053302 6.37D-12 1.15D-08 3.74D-08114014.8
5.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1336 -760.3887053302 -2.16D-12 1.15D-08 3.74D-08114097.8
5.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1337 -760.3887053302 1.25D-12 1.15D-08 3.74D-08114179.9
5.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1338 -760.3887053302 -5.57D-12 1.16D-08 3.74D-08114263.5
5.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1339 -760.3887053302 4.21D-12 1.16D-08 3.74D-08114353.2
5.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1340 -760.3887053302 3.75D-12 1.16D-08 3.74D-08114433.9
5.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1341 -760.3887053302 -6.93D-12 1.16D-08 3.74D-08114514.8
5.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1342 -760.3887053302 0.00D+00 1.16D-08 3.74D-08114597.9
5.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1343 -760.3887053302 -7.96D-13 1.17D-08 3.74D-08114684.3
5.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1344 -760.3887053302 3.41D-13 1.17D-08 3.74D-08114767.3
5.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1345 -760.3887053302 -1.14D-13 1.17D-08 3.74D-08114849.7
5.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1346 -760.3887053302 3.41D-13 1.17D-08 3.74D-08114929.5
5.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1347 -760.3887053302 1.59D-12 1.18D-08 3.74D-08115009.8
5.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1348 -760.3887053302 1.22D-11 1.18D-08 3.74D-08115089.5
5.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1349 -760.3887053302 -6.93D-12 1.18D-08 3.74D-08115171.2
5.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1350 -760.3887053302 -8.41D-12 1.18D-08 3.74D-08115252.8
5.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1351 -760.3887053302 3.07D-12 1.19D-08 3.74D-08115340.7
5.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1352 -760.3887053302 -3.07D-12 1.19D-08 3.74D-08115427.2
5.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1353 -760.3887053302 -1.36D-12 1.19D-08 3.74D-08115513.2
5.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1354 -760.3887053302 6.71D-12 1.19D-08 3.74D-08115598.4
5.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1355 -760.3887053302 -6.82D-13 1.20D-08 3.74D-08115680.1
5.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1356 -760.3887053302 -1.36D-12 1.20D-08 3.74D-08115761.7
5.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1357 -760.3887053302 -1.59D-12 1.20D-08 3.74D-08115845.2
5.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1358 -760.3887053302 -1.36D-12 1.20D-08 3.74D-08115927.2
5.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1359 -760.3887053302 -7.96D-13 1.21D-08 3.74D-08116020.1
5.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1360 -760.3887053302 9.09D-13 1.21D-08 3.74D-08116111.4
5.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1361 -760.3887053302 1.93D-12 1.21D-08 3.74D-08116198.0
5.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1362 -760.3887053302 -5.57D-12 1.21D-08 3.74D-08116285.3
5.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1363 -760.3887053302 6.82D-12 1.22D-08 3.74D-08116369.3
5.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1364 -760.3887053302 -2.27D-12 1.22D-08 3.74D-08116456.1
5.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1365 -760.3887053302 2.27D-13 1.22D-08 3.74D-08116539.3
5.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1366 -760.3887053302 -2.73D-12 1.22D-08 3.74D-08116625.4
5.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1367 -760.3887053302 -1.48D-12 1.23D-08 3.74D-08116711.5
5.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1368 -760.3887053302 3.41D-12 1.23D-08 3.74D-08116795.5
5.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1369 -760.3887053302 -2.73D-12 1.23D-08 3.74D-08116875.6
5.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1370 -760.3887053302 1.48D-12 1.23D-08 3.74D-08116957.2
5.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1371 -760.3887053302 -4.77D-12 1.24D-08 3.74D-08117039.4
5.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1372 -760.3887053302 1.16D-11 1.24D-08 3.74D-08117118.9
5.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1373 -760.3887053302 -8.07D-12 1.24D-08 3.74D-08117206.7
5.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1374 -760.3887053302 7.96D-13 1.24D-08 3.74D-08117286.9
5.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1375 -760.3887053302 1.48D-12 1.25D-08 3.74D-08117369.6
5.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1376 -760.3887053302 -5.68D-12 1.25D-08 3.74D-08117448.0
5.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1377 -760.3887053302 1.82D-12 1.25D-08 3.74D-08117528.0
5.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1378 -760.3887053302 9.09D-13 1.25D-08 3.74D-08117614.6
5.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1379 -760.3887053302 3.41D-13 1.26D-08 3.74D-08117694.5
5.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1380 -760.3887053302 0.00D+00 1.26D-08 3.74D-08117774.9
5.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1381 -760.3887053302 1.02D-12 1.26D-08 3.74D-08117855.9
5.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1382 -760.3887053302 6.93D-12 1.26D-08 3.74D-08117935.7
5.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1383 -760.3887053302 -8.53D-12 1.27D-08 3.74D-08118017.4
5.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1384 -760.3887053302 -3.07D-12 1.27D-08 3.74D-08118095.3
5.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1385 -760.3887053302 7.73D-12 1.27D-08 3.74D-08118175.5
5.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1386 -760.3887053302 -3.18D-12 1.28D-08 3.74D-08118255.8
5.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1387 -760.3887053302 6.25D-12 1.28D-08 3.74D-08118336.0
5.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1388 -760.3887053302 -5.00D-12 1.28D-08 3.74D-08118416.6
5.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1389 -760.3887053302 -2.50D-12 1.28D-08 3.74D-08118496.8
5.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1390 -760.3887053302 9.09D-13 1.29D-08 3.74D-08118579.8
5.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1391 -760.3887053302 2.84D-12 1.29D-08 3.74D-08118662.9
5.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1392 -760.3887053302 -4.32D-12 1.29D-08 3.74D-08118746.0
5.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1393 -760.3887053302 4.66D-12 1.29D-08 3.74D-08118830.3
5.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1394 -760.3887053302 -2.16D-12 1.30D-08 3.74D-08118915.0
5.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1395 -760.3887053302 -6.82D-12 1.30D-08 3.74D-08118997.3
5.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1396 -760.3887053302 6.59D-12 1.30D-08 3.74D-08119080.4
5.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1397 -760.3887053302 1.82D-12 1.30D-08 3.74D-08119161.7
5.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1398 -760.3887053302 -1.14D-13 1.31D-08 3.74D-08119243.6
5.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1399 -760.3887053302 -1.07D-11 1.31D-08 3.74D-08119326.1
5.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1400 -760.3887053302 2.50D-12 1.31D-08 3.74D-08119410.2
5.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1401 -760.3887053302 2.27D-12 1.32D-08 3.74D-08119493.4
5.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1402 -760.3887053302 2.50D-12 1.32D-08 3.74D-08119581.6
5.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1403 -760.3887053302 3.07D-12 1.32D-08 3.74D-08119658.2
5.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1404 -760.3887053302 5.68D-13 1.32D-08 3.74D-08119748.3
5.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1405 -760.3887053302 -3.98D-12 1.33D-08 3.74D-08119834.6
5.83D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1406 -760.3887053302 -1.82D-12 1.33D-08 3.74D-08119909.8
5.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1407 -760.3887053302 -2.27D-12 1.33D-08 3.74D-08119992.1
5.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1408 -760.3887053302 -2.16D-12 1.33D-08 3.74D-08120075.1
5.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1409 -760.3887053302 4.32D-12 1.34D-08 3.74D-08120155.6
5.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1410 -760.3887053302 -1.16D-11 1.34D-08 3.74D-08120241.5
5.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1411 -760.3887053302 1.05D-11 1.34D-08 3.74D-08120316.7
5.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1412 -760.3887053302 3.30D-12 1.35D-08 3.74D-08120400.0
5.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1413 -760.3887053302 -4.32D-12 1.35D-08 3.74D-08120482.8
5.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1414 -760.3887053302 -2.50D-12 1.35D-08 3.74D-08120572.3
5.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1415 -760.3887053302 1.14D-12 1.35D-08 3.74D-08120662.0
5.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1416 -760.3887053302 1.25D-11 1.36D-08 3.74D-08120745.5
5.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1417 -760.3887053302 -4.77D-12 1.36D-08 3.74D-08120831.4
5.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1418 -760.3887053302 -4.32D-12 1.36D-08 3.74D-08120913.2
5.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1419 -760.3887053302 1.93D-12 1.37D-08 3.74D-08120990.8
5.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1420 -760.3887053302 -6.03D-12 1.37D-08 3.74D-08121072.8
6.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1421 -760.3887053302 -1.71D-12 1.37D-08 3.74D-08121154.8
6.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1422 -760.3887053302 1.07D-11 1.37D-08 3.74D-08121236.6
6.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1423 -760.3887053302 -1.14D-11 1.38D-08 3.74D-08121325.3
6.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1424 -760.3887053302 1.93D-12 1.38D-08 3.74D-08121410.0
6.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1425 -760.3887053302 4.21D-12 1.38D-08 3.74D-08121496.1
6.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1426 -760.3887053302 -5.68D-12 1.39D-08 3.74D-08121582.5
6.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1427 -760.3887053302 4.55D-12 1.39D-08 3.74D-08121669.7
6.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1428 -760.3887053302 -4.77D-12 1.39D-08 3.74D-08121750.4
6.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1429 -760.3887053302 -2.05D-12 1.39D-08 3.74D-08121831.0
6.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1430 -760.3887053302 2.27D-12 1.40D-08 3.74D-08121912.7
6.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1431 -760.3887053302 6.59D-12 1.40D-08 3.74D-08121997.1
6.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1432 -760.3887053302 -6.37D-12 1.40D-08 3.74D-08122081.4
6.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1433 -760.3887053302 2.50D-12 1.41D-08 3.74D-08122164.8
6.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1434 -760.3887053302 -5.57D-12 1.41D-08 3.74D-08122248.1
6.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1435 -760.3887053302 3.87D-12 1.41D-08 3.74D-08122331.5
6.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1436 -760.3887053302 4.55D-13 1.41D-08 3.74D-08122415.3
6.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1437 -760.3887053302 -4.21D-12 1.42D-08 3.74D-08122496.9
6.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1438 -760.3887053302 9.89D-12 1.42D-08 3.74D-08122580.1
6.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1439 -760.3887053302 -2.27D-12 1.42D-08 3.74D-08122662.8
6.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1440 -760.3887053302 -2.50D-12 1.43D-08 3.74D-08122742.3
6.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1441 -760.3887053302 -2.50D-12 1.43D-08 3.74D-08122829.1
6.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1442 -760.3887053302 5.23D-12 1.43D-08 3.74D-08122910.6
6.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1443 -760.3887053302 -2.16D-12 1.43D-08 3.74D-08122992.1
6.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1444 -760.3887053302 -1.51D-11 1.44D-08 3.74D-08123073.6
6.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1445 -760.3887053302 2.16D-12 1.44D-08 3.74D-08123156.8
6.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1446 -760.3887053302 2.50D-12 1.44D-08 3.74D-08123242.2
6.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1447 -760.3887053302 -3.64D-12 1.45D-08 3.74D-08123322.7
6.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1448 -760.3887053302 1.05D-11 1.45D-08 3.74D-08123404.2
6.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1449 -760.3887053302 -7.96D-12 1.45D-08 3.74D-08123487.3
6.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1450 -760.3887053302 7.16D-12 1.46D-08 3.74D-08123570.5
6.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1451 -760.3887053302 -2.05D-12 1.46D-08 3.74D-08123657.5
6.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1452 -760.3887053302 -2.96D-12 1.46D-08 3.74D-08123739.0
6.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1453 -760.3887053302 -1.14D-12 1.46D-08 3.74D-08123820.5
6.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1454 -760.3887053302 -1.82D-12 1.47D-08 3.74D-08123900.6
6.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1455 -760.3887053302 1.02D-12 1.47D-08 3.74D-08123982.1
6.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1456 -760.3887053302 -3.75D-12 1.47D-08 3.74D-08124068.5
6.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1457 -760.3887053302 1.15D-11 1.48D-08 3.74D-08124149.3
6.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1458 -760.3887053302 -3.87D-12 1.48D-08 3.74D-08124237.0
6.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1459 -760.3887053302 7.16D-12 1.48D-08 3.74D-08124315.6
6.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1460 -760.3887053302 -6.93D-12 1.49D-08 3.74D-08124395.3
6.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1461 -760.3887053302 -3.87D-12 1.49D-08 3.74D-08124478.5
6.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1462 -760.3887053302 5.23D-12 1.49D-08 3.74D-08124556.9
6.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1463 -760.3887053302 -5.57D-12 1.50D-08 3.74D-08124641.1
6.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1464 -760.3887053302 7.39D-12 1.50D-08 3.74D-08124721.8
6.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1465 -760.3887053302 -3.18D-12 1.50D-08 3.74D-08124813.7
6.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1466 -760.3887053302 -1.36D-12 1.51D-08 3.74D-08124898.0
6.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1467 -760.3887053302 -5.23D-12 1.51D-08 3.74D-08124977.9
6.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1468 -760.3887053302 4.32D-12 1.51D-08 3.74D-08125065.5
6.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1469 -760.3887053302 6.82D-13 1.51D-08 3.74D-08125150.2
6.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1470 -760.3887053302 -4.43D-12 1.52D-08 3.74D-08125232.3
6.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1471 -760.3887053302 6.82D-13 1.52D-08 3.74D-08125320.2
6.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1472 -760.3887053302 0.00D+00 1.52D-08 3.74D-08125404.6
6.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1473 -760.3887053302 3.41D-13 1.53D-08 3.74D-08125488.2
6.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1474 -760.3887053302 -2.84D-12 1.53D-08 3.74D-08125571.7
6.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1475 -760.3887053302 1.82D-12 1.53D-08 3.74D-08125654.1
6.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1476 -760.3887053302 7.96D-13 1.54D-08 3.74D-08125735.3
6.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1477 -760.3887053302 2.39D-12 1.54D-08 3.74D-08125819.7
6.75D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1478 -760.3887053302 1.02D-12 1.54D-08 3.74D-08125901.2
6.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1479 -760.3887053302 -1.05D-11 1.55D-08 3.74D-08125985.9
6.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1480 -760.3887053302 1.05D-11 1.55D-08 3.74D-08126067.8
6.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1481 -760.3887053302 -4.09D-12 1.55D-08 3.74D-08126149.6
6.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1482 -760.3887053302 -3.41D-12 1.56D-08 3.74D-08126230.4
6.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1483 -760.3887053302 -1.25D-12 1.56D-08 3.74D-08126313.7
6.83D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1484 -760.3887053302 3.87D-12 1.56D-08 3.74D-08126395.3
6.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1485 -760.3887053302 -4.89D-12 1.57D-08 3.74D-08126477.4
6.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1486 -760.3887053302 3.41D-12 1.57D-08 3.74D-08126559.5
6.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1487 -760.3887053302 3.87D-12 1.57D-08 3.74D-08126639.3
6.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1488 -760.3887053302 -2.50D-12 1.58D-08 3.74D-08126718.9
6.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1489 -760.3887053302 -4.09D-12 1.58D-08 3.74D-08126805.2
6.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1490 -760.3887053302 4.43D-12 1.58D-08 3.74D-08126888.8
6.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1491 -760.3887053302 3.07D-12 1.59D-08 3.74D-08126969.9
6.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1492 -760.3887053302 -3.52D-12 1.59D-08 3.74D-08127055.1
6.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1493 -760.3887053302 -3.41D-13 1.59D-08 3.74D-08127137.4
6.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1494 -760.3887053302 -2.50D-12 1.60D-08 3.74D-08127222.4
6.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1495 -760.3887053302 3.98D-12 1.60D-08 3.74D-08127301.1
7.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1496 -760.3887053302 -3.64D-12 1.60D-08 3.74D-08127379.8
7.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1497 -760.3887053302 -1.48D-12 1.61D-08 3.74D-08127458.5
7.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1498 -760.3887053302 1.71D-12 1.61D-08 3.74D-08127537.2
7.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1499 -760.3887053302 -5.68D-13 1.61D-08 3.74D-08127622.2
7.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1500 -760.3887053302 -1.48D-12 1.62D-08 3.74D-08127698.1
7.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1501 -760.3887053302 3.98D-12 1.62D-08 3.74D-08127780.3
7.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1502 -760.3887053302 -5.12D-12 1.62D-08 3.74D-08127862.7
7.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1503 -760.3887053302 -5.91D-12 1.63D-08 3.74D-08127942.6
7.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1504 -760.3887053302 5.34D-12 1.63D-08 3.74D-08128032.3
7.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1505 -760.3887053302 3.75D-12 1.63D-08 3.74D-08128114.4
7.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1506 -760.3887053302 4.55D-13 1.64D-08 3.74D-08128193.5
7.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1507 -760.3887053302 2.27D-13 1.64D-08 3.74D-08128272.2
7.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1508 -760.3887053302 -2.05D-12 1.64D-08 3.74D-08128350.9
7.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1509 -760.3887053302 -1.02D-12 1.65D-08 3.74D-08128437.3
7.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1510 -760.3887053302 1.14D-12 1.65D-08 3.74D-08128523.5
7.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1511 -760.3887053302 -2.73D-12 1.65D-08 3.74D-08128612.2
7.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1512 -760.3887053302 2.50D-12 1.66D-08 3.74D-08128690.4
7.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1513 -760.3887053302 1.02D-12 1.66D-08 3.74D-08128774.1
7.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1514 -760.3887053302 -5.46D-12 1.66D-08 3.74D-08128855.9
7.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1515 -760.3887053302 -2.96D-12 1.67D-08 3.74D-08128941.2
7.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1516 -760.3887053302 1.36D-12 1.67D-08 3.74D-08129027.6
7.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1517 -760.3887053302 5.12D-12 1.67D-08 3.74D-08129113.4
7.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1518 -760.3887053302 -6.25D-12 1.68D-08 3.74D-08129191.9
7.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1519 -760.3887053302 6.93D-12 1.68D-08 3.74D-08129274.0
7.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1520 -760.3887053302 -4.43D-12 1.69D-08 3.74D-08129358.7
7.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1521 -760.3887053302 -3.41D-12 1.69D-08 3.74D-08129445.2
7.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1522 -760.3887053302 -5.34D-12 1.69D-08 3.74D-08129527.8
7.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1523 -760.3887053302 7.05D-12 1.70D-08 3.74D-08129613.7
7.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1524 -760.3887053302 1.59D-12 1.70D-08 3.74D-08129695.5
7.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1525 -760.3887053302 -7.50D-12 1.70D-08 3.74D-08129779.2
7.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1526 -760.3887053302 3.75D-12 1.71D-08 3.74D-08129866.3
7.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1527 -760.3887053302 -7.73D-12 1.71D-08 3.74D-08129952.6
7.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1528 -760.3887053302 1.18D-11 1.71D-08 3.74D-08130034.6
7.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1529 -760.3887053302 6.82D-13 1.72D-08 3.74D-08130116.6
7.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1530 -760.3887053302 6.82D-13 1.72D-08 3.74D-08130204.1
7.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1531 -760.3887053302 -2.27D-12 1.72D-08 3.74D-08130286.9
7.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1532 -760.3887053302 -9.09D-13 1.73D-08 3.74D-08130369.4
7.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1533 -760.3887053302 -7.73D-12 1.73D-08 3.74D-08130456.4
7.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1534 -760.3887053302 3.98D-12 1.74D-08 3.74D-08130541.7
7.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1535 -760.3887053302 2.27D-12 1.74D-08 3.74D-08130629.2
7.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1536 -760.3887053302 -2.05D-12 1.74D-08 3.74D-08130709.7
7.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1537 -760.3887053302 9.09D-12 1.75D-08 3.74D-08130791.6
7.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1538 -760.3887053302 -9.32D-12 1.75D-08 3.74D-08130874.1
7.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1539 -760.3887053302 -1.71D-12 1.75D-08 3.74D-08130957.0
7.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1540 -760.3887053302 1.25D-12 1.76D-08 3.74D-08131037.5
7.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1541 -760.3887053302 -2.16D-12 1.76D-08 3.74D-08131122.6
7.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1542 -760.3887053302 3.18D-12 1.77D-08 3.74D-08131205.0
7.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1543 -760.3887053302 9.09D-13 1.77D-08 3.74D-08131289.0
7.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1544 -760.3887053302 -7.62D-12 1.77D-08 3.74D-08131371.7
7.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1545 -760.3887053302 6.82D-12 1.78D-08 3.74D-08131453.2
7.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1546 -760.3887053302 -6.25D-12 1.78D-08 3.74D-08131542.6
7.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1547 -760.3887053302 5.91D-12 1.78D-08 3.74D-08131627.6
7.79D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1548 -760.3887053302 -3.52D-12 1.79D-08 3.74D-08131710.6
7.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1549 -760.3887053302 -5.68D-13 1.79D-08 3.74D-08131795.3
7.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1550 -760.3887053302 1.48D-12 1.80D-08 3.74D-08131877.0
7.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1551 -760.3887053302 9.09D-13 1.80D-08 3.74D-08131954.5
7.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1552 -760.3887053302 -4.89D-12 1.80D-08 3.74D-08132037.0
7.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1553 -760.3887053302 -2.39D-12 1.81D-08 3.74D-08132126.5
7.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1554 -760.3887053302 2.73D-12 1.81D-08 3.74D-08132208.3
7.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1555 -760.3887053302 4.43D-12 1.81D-08 3.74D-08132291.3
7.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1556 -760.3887053302 3.52D-12 1.82D-08 3.74D-08132372.5
7.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1557 -760.3887053302 -1.09D-11 1.82D-08 3.74D-08132460.7
7.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1558 -760.3887053302 -4.55D-13 1.83D-08 3.74D-08132543.6
7.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1559 -760.3887053302 6.48D-12 1.83D-08 3.74D-08132627.1
7.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1560 -760.3887053302 -2.96D-12 1.83D-08 3.74D-08132708.2
8.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1561 -760.3887053302 2.73D-12 1.84D-08 3.74D-08132790.0
8.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1562 -760.3887053302 -1.02D-12 1.84D-08 3.74D-08132872.4
8.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1563 -760.3887053302 -3.87D-12 1.85D-08 3.74D-08132956.2
8.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1564 -760.3887053302 -2.39D-12 1.85D-08 3.74D-08133044.3
8.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1565 -760.3887053302 1.48D-12 1.85D-08 3.74D-08133120.6
8.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1566 -760.3887053302 -4.55D-13 1.86D-08 3.74D-08133204.5
8.10D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1567 -760.3887053302 -1.71D-12 1.86D-08 3.74D-08133289.3
8.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1568 -760.3887053302 2.39D-12 1.87D-08 3.74D-08133375.9
8.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1569 -760.3887053302 -2.27D-13 1.87D-08 3.74D-08133461.6
8.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1570 -760.3887053302 6.82D-13 1.87D-08 3.74D-08133546.0
8.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1571 -760.3887053302 -4.66D-12 1.88D-08 3.74D-08133639.6
8.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1572 -760.3887053302 7.96D-13 1.88D-08 3.74D-08133732.3
8.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1573 -760.3887053302 2.61D-12 1.89D-08 3.74D-08133816.4
8.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1574 -760.3887053302 -2.27D-13 1.89D-08 3.74D-08133900.6
8.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1575 -760.3887053302 -3.41D-12 1.89D-08 3.74D-08133983.3
8.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1576 -760.3887053302 1.25D-12 1.90D-08 3.74D-08134067.4
8.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1577 -760.3887053302 -6.93D-12 1.90D-08 3.74D-08134149.9
8.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1578 -760.3887053302 3.30D-12 1.91D-08 3.74D-08134236.6
8.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1579 -760.3887053302 1.93D-12 1.91D-08 3.74D-08134326.2
8.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1580 -760.3887053302 -4.55D-12 1.91D-08 3.74D-08134396.4
8.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1581 -760.3887053302 4.09D-12 1.92D-08 3.74D-08134471.6
8.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1582 -760.3887053302 -1.02D-12 1.92D-08 3.74D-08134558.1
8.37D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1583 -760.3887053302 5.34D-12 1.93D-08 3.74D-08134643.9
8.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1584 -760.3887053302 -8.64D-12 1.93D-08 3.74D-08134735.6
8.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1585 -760.3887053302 7.96D-12 1.94D-08 3.74D-08134822.3
8.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1586 -760.3887053302 -2.27D-13 1.94D-08 3.74D-08134909.9
8.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1587 -760.3887053302 -4.43D-12 1.94D-08 3.74D-08134992.9
8.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1588 -760.3887053302 5.68D-13 1.95D-08 3.74D-08135081.9
8.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1589 -760.3887053302 -9.09D-13 1.95D-08 3.74D-08135167.8
8.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1590 -760.3887053302 -1.02D-12 1.96D-08 3.74D-08135249.2
8.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1591 -760.3887053302 -1.48D-12 1.96D-08 3.74D-08135331.7
8.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1592 -760.3887053302 1.93D-12 1.96D-08 3.74D-08135418.0
8.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1593 -760.3887053302 3.41D-13 1.97D-08 3.74D-08135492.7
8.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1594 -760.3887053302 2.39D-12 1.97D-08 3.74D-08135582.8
8.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1595 -760.3887053302 -4.55D-12 1.98D-08 3.74D-08135668.9
8.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1596 -760.3887053302 -1.59D-12 1.98D-08 3.74D-08135753.9
8.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1597 -760.3887053302 -3.98D-12 1.99D-08 3.74D-08135839.9
8.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1598 -760.3887053302 -7.96D-13 1.99D-08 3.74D-08135924.1
8.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1599 -760.3887053302 4.09D-12 1.99D-08 3.74D-08136007.7
8.67D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1600 -760.3887053302 1.82D-12 2.00D-08 3.74D-08136103.7
8.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1601 -760.3887053302 -4.21D-12 2.00D-08 3.74D-08136183.8
8.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1602 -760.3887053302 -7.96D-13 2.01D-08 3.74D-08136275.7
8.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1603 -760.3887053302 1.93D-12 2.01D-08 3.74D-08136364.9
8.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1604 -760.3887053302 -4.43D-12 2.02D-08 3.74D-08136454.7
8.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1605 -760.3887053302 4.55D-12 2.02D-08 3.74D-08136541.0
8.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1606 -760.3887053302 1.71D-12 2.02D-08 3.74D-08136625.1
8.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1607 -760.3887053302 -3.41D-13 2.03D-08 3.74D-08136710.1
8.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1608 -760.3887053302 -6.71D-12 2.03D-08 3.74D-08136799.7
8.83D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1609 -760.3887053303 -1.71D-12 2.04D-08 3.74D-08136886.7
8.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1610 -760.3887053302 2.39D-12 2.04D-08 3.74D-08136971.4
8.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1611 -760.3887053302 -1.02D-12 2.05D-08 3.74D-08137058.7
8.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1612 -760.3887053303 -4.55D-12 2.05D-08 3.74D-08137146.2
8.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1613 -760.3887053303 2.61D-12 2.06D-08 3.74D-08137235.8
8.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1614 -760.3887053302 1.82D-12 2.06D-08 3.74D-08137318.3
8.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1615 -760.3887053302 6.37D-12 2.06D-08 3.74D-08137400.8
8.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1616 -760.3887053302 -5.12D-12 2.07D-08 3.74D-08137485.2
8.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1617 -760.3887053303 -6.14D-12 2.07D-08 3.74D-08137565.7
9.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1618 -760.3887053302 8.64D-12 2.08D-08 3.74D-08137649.7
9.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1619 -760.3887053303 -5.68D-12 2.08D-08 3.74D-08137734.5
9.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1620 -760.3887053303 -5.68D-13 2.09D-08 3.74D-08137820.6
9.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1621 -760.3887053303 -5.12D-12 2.09D-08 3.74D-08137908.5
9.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1622 -760.3887053303 4.32D-12 2.10D-08 3.74D-08138005.5
9.09D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1623 -760.3887053302 3.98D-12 2.10D-08 3.74D-08138098.1
9.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1624 -760.3887053303 -2.73D-12 2.11D-08 3.74D-08138183.1
9.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1625 -760.3887053302 2.84D-12 2.11D-08 3.74D-08138263.9
9.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1626 -760.3887053303 -6.25D-12 2.11D-08 3.74D-08138349.1
9.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1627 -760.3887053303 4.55D-13 2.12D-08 3.74D-08138436.4
9.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1628 -760.3887053303 -3.07D-12 2.12D-08 3.74D-08138522.8
9.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1629 -760.3887053303 -1.48D-12 2.13D-08 3.74D-08138611.7
9.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1630 -760.3887053303 2.96D-12 2.13D-08 3.74D-08138694.7
9.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1631 -760.3887053303 -5.91D-12 2.14D-08 3.74D-08138775.4
9.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1632 -760.3887053303 -1.71D-12 2.14D-08 3.74D-08138864.8
9.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1633 -760.3887053303 1.18D-11 2.15D-08 3.74D-08138956.5
9.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1634 -760.3887053303 1.02D-12 2.15D-08 3.74D-08139043.1
9.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1635 -760.3887053303 -1.25D-11 2.16D-08 3.74D-08139129.4
9.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1636 -760.3887053303 6.25D-12 2.16D-08 3.74D-08139217.4
9.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1637 -760.3887053303 -6.48D-12 2.17D-08 3.74D-08139303.5
9.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1638 -760.3887053303 1.26D-11 2.17D-08 3.74D-08139389.9
9.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1639 -760.3887053303 -3.41D-12 2.18D-08 3.74D-08139473.6
9.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1640 -760.3887053303 -9.55D-12 2.18D-08 3.74D-08139561.4
9.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1641 -760.3887053303 3.64D-12 2.19D-08 3.74D-08139653.6
9.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1642 -760.3887053303 1.36D-12 2.19D-08 3.74D-08139741.5
9.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1643 -760.3887053303 -3.30D-12 2.20D-08 3.74D-08139827.8
9.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1644 -760.3887053303 2.27D-13 2.20D-08 3.74D-08139914.7
9.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1645 -760.3887053303 3.07D-12 2.20D-08 3.74D-08140002.6
9.54D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1646 -760.3887053303 -4.43D-12 2.21D-08 3.74D-08140089.0
9.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1647 -760.3887053303 4.89D-12 2.21D-08 3.74D-08140175.5
9.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1648 -760.3887053303 3.07D-12 2.22D-08 3.74D-08140270.7
9.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1649 -760.3887053303 -6.93D-12 2.22D-08 3.74D-08140364.9
9.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1650 -760.3887053303 -3.64D-12 2.23D-08 3.74D-08140446.9
9.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1651 -760.3887053303 6.59D-12 2.23D-08 3.74D-08140533.2
9.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1652 -760.3887053303 -6.82D-12 2.24D-08 3.74D-08140615.3
9.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1653 -760.3887053303 -1.48D-12 2.24D-08 3.74D-08140700.2
9.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1654 -760.3887053303 3.30D-12 2.25D-08 3.74D-08140780.5
9.72D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1655 -760.3887053303 -6.82D-13 2.25D-08 3.74D-08140860.8
9.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1656 -760.3887053303 1.59D-12 2.26D-08 3.74D-08140947.4
9.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1657 -760.3887053303 -9.55D-12 2.26D-08 3.74D-08141028.4
9.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1658 -760.3887053303 7.50D-12 2.27D-08 3.74D-08141118.7
9.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1659 -760.3887053303 -4.89D-12 2.27D-08 3.74D-08141202.2
9.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1660 -760.3887053303 3.41D-12 2.28D-08 3.74D-08141285.5
9.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1661 -760.3887053303 -1.71D-12 2.28D-08 3.74D-08141373.0
9.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1662 -760.3887053303 1.18D-11 2.29D-08 3.74D-08141457.6
9.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1663 -760.3887053303 -3.87D-12 2.29D-08 3.74D-08141540.0
9.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1664 -760.3887053303 -2.96D-12 2.30D-08 3.74D-08141627.9
9.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1665 -760.3887053303 -5.57D-12 2.31D-08 3.74D-08141710.7
9.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1666 -760.3887053303 4.43D-12 2.31D-08 3.74D-08141796.7
9.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1667 -760.3887053303 -5.91D-12 2.32D-08 3.74D-08141880.2
9.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1668 -760.3887053303 -2.73D-12 2.32D-08 3.74D-08141962.3
1.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1669 -760.3887053303 1.36D-12 2.33D-08 3.74D-08142046.0
1.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1670 -760.3887053303 -2.16D-12 2.33D-08 3.74D-08142131.8
1.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1671 -760.3887053303 5.00D-12 2.34D-08 3.74D-08142214.6
1.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1672 -760.3887053303 -3.98D-12 2.34D-08 3.74D-08142299.1
1.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1673 -760.3887053303 5.68D-13 2.35D-08 3.74D-08142381.9
1.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1674 -760.3887053303 -7.39D-12 2.35D-08 3.74D-08142477.7
1.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1675 -760.3887053303 3.75D-12 2.36D-08 3.74D-08142560.4
1.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1676 -760.3887053303 -2.27D-12 2.36D-08 3.74D-08142636.7
1.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1677 -760.3887053303 6.03D-12 2.37D-08 3.74D-08142717.4
1.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1678 -760.3887053303 -5.91D-12 2.37D-08 3.74D-08142801.1
1.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1679 -760.3887053303 -5.46D-12 2.38D-08 3.74D-08142892.6
1.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1680 -760.3887053303 8.41D-12 2.38D-08 3.74D-08142980.3
1.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1681 -760.3887053303 -7.50D-12 2.39D-08 3.74D-08143075.6
1.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1682 -760.3887053303 -1.02D-12 2.39D-08 3.74D-08143159.0
1.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1683 -760.3887053303 -2.61D-12 2.40D-08 3.74D-08143256.8
1.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1684 -760.3887053303 1.03D-11 2.41D-08 3.74D-08143338.8
1.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1685 -760.3887053303 -4.89D-12 2.41D-08 3.74D-08143420.8
1.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1686 -760.3887053303 5.12D-12 2.42D-08 3.74D-08143501.1
1.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1687 -760.3887053303 -5.12D-12 2.42D-08 3.74D-08143585.6
1.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1688 -760.3887053303 3.52D-12 2.43D-08 3.74D-08143672.8
1.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1689 -760.3887053303 2.27D-12 2.43D-08 3.74D-08143752.6
1.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1690 -760.3887053303 -3.64D-12 2.44D-08 3.74D-08143839.6
1.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1691 -760.3887053303 -7.05D-12 2.44D-08 3.74D-08143931.4
1.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1692 -760.3887053303 2.05D-12 2.45D-08 3.74D-08144015.1
1.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1693 -760.3887053303 -1.36D-12 2.45D-08 3.74D-08144110.7
1.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1694 -760.3887053303 7.05D-12 2.46D-08 3.74D-08144193.8
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1695 -760.3887053303 -2.73D-12 2.47D-08 3.74D-08144282.3
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1696 -760.3887053303 -3.52D-12 2.47D-08 3.74D-08144359.9
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1697 -760.3887053303 -2.27D-12 2.48D-08 3.74D-08144444.7
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1698 -760.3887053303 -3.75D-12 2.48D-08 3.74D-08144525.6
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1699 -760.3887053303 -3.30D-12 2.49D-08 3.74D-08144602.9
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1700 -760.3887053303 4.55D-13 2.49D-08 3.74D-08144693.2
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1701 -760.3887053303 2.84D-12 2.50D-08 3.74D-08144780.2
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1702 -760.3887053303 1.59D-12 2.51D-08 3.74D-08144870.4
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1703 -760.3887053303 -9.09D-13 2.51D-08 3.74D-08144956.1
1.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1704 -760.3887053303 -1.25D-12 2.52D-08 3.74D-08145043.3
1.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1705 -760.3887053303 1.93D-12 2.52D-08 3.74D-08145124.5
1.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1706 -760.3887053303 -6.14D-12 2.53D-08 3.74D-08145210.5
1.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1707 -760.3887053303 2.73D-12 2.53D-08 3.74D-08145295.8
1.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1708 -760.3887053303 4.55D-12 2.54D-08 3.74D-08145384.2
1.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1709 -760.3887053303 -5.80D-12 2.55D-08 3.74D-08145465.4
1.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1710 -760.3887053303 -4.21D-12 2.55D-08 3.74D-08145548.9
1.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1711 -760.3887053303 3.30D-12 2.56D-08 3.74D-08145636.6
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1712 -760.3887053303 3.07D-12 2.56D-08 3.74D-08145720.6
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1713 -760.3887053303 -5.91D-12 2.57D-08 3.74D-08145808.9
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1714 -760.3887053303 -1.59D-12 2.58D-08 3.74D-08145898.8
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1715 -760.3887053303 8.30D-12 2.58D-08 3.74D-08145984.8
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1716 -760.3887053303 -4.43D-12 2.59D-08 3.74D-08146068.8
1.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1717 -760.3887053303 -5.23D-12 2.59D-08 3.74D-08146151.8
1.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1718 -760.3887053303 -4.09D-12 2.60D-08 3.74D-08146234.0
1.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1719 -760.3887053303 5.34D-12 2.61D-08 3.74D-08146321.6
1.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1720 -760.3887053303 -5.68D-12 2.61D-08 3.74D-08146405.9
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1721 -760.3887053303 1.31D-11 2.62D-08 3.74D-08146489.9
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1722 -760.3887053303 -8.64D-12 2.62D-08 3.74D-08146575.2
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1723 -760.3887053303 -2.84D-12 2.63D-08 3.74D-08146658.6
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1724 -760.3887053303 -2.27D-13 2.64D-08 3.74D-08146746.2
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1725 -760.3887053303 -1.14D-12 2.64D-08 3.74D-08146827.0
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1726 -760.3887053303 5.12D-12 2.65D-08 3.74D-08146914.6
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1727 -760.3887053303 -1.48D-12 2.65D-08 3.74D-08146999.2
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1728 -760.3887053303 -1.06D-11 2.66D-08 3.74D-08147082.2
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1729 -760.3887053303 7.62D-12 2.67D-08 3.74D-08147166.6
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1730 -760.3887053303 -3.18D-12 2.67D-08 3.74D-08147250.1
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1731 -760.3887053303 1.48D-12 2.68D-08 3.74D-08147333.1
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1732 -760.3887053303 0.00D+00 2.69D-08 3.74D-08147419.3
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1733 -760.3887053303 -1.25D-12 2.69D-08 3.74D-08147509.6
1.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1734 -760.3887053303 3.41D-12 2.70D-08 3.74D-08147594.8
1.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1735 -760.3887053303 -1.13D-11 2.70D-08 3.74D-08147674.7
1.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1736 -760.3887053303 7.39D-12 2.71D-08 3.74D-08147760.6
1.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1737 -760.3887053303 -1.36D-12 2.72D-08 3.74D-08147848.5
1.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1738 -760.3887053303 -5.12D-12 2.72D-08 3.74D-08147928.2
1.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1739 -760.3887053303 -5.68D-13 2.73D-08 3.74D-08148010.0
1.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1740 -760.3887053303 -3.41D-13 2.74D-08 3.74D-08148096.2
1.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1741 -760.3887053303 9.09D-13 2.74D-08 3.74D-08148184.2
1.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1742 -760.3887053303 -2.05D-12 2.75D-08 3.74D-08148267.5
1.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1743 -760.3887053303 2.05D-12 2.76D-08 3.74D-08148355.0
1.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1744 -760.3887053303 -6.48D-12 2.76D-08 3.74D-08148431.8
1.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1745 -760.3887053303 4.32D-12 2.77D-08 3.74D-08148514.9
1.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1746 -760.3887053303 -2.84D-12 2.78D-08 3.74D-08148598.0
1.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1747 -760.3887053303 4.55D-13 2.78D-08 3.74D-08148681.2
1.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1748 -760.3887053303 -7.16D-12 2.79D-08 3.74D-08148768.4
1.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1749 -760.3887053303 4.32D-12 2.80D-08 3.74D-08148853.4
1.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1750 -760.3887053303 7.16D-12 2.80D-08 3.74D-08148940.9
1.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1751 -760.3887053303 -4.55D-12 2.81D-08 3.74D-08149028.1
1.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1752 -760.3887053303 3.41D-13 2.81D-08 3.74D-08149114.2
1.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1753 -760.3887053303 -8.19D-12 2.82D-08 3.74D-08149202.1
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1754 -760.3887053303 7.84D-12 2.83D-08 3.74D-08149285.2
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1755 -760.3887053303 -7.50D-12 2.84D-08 3.74D-08149373.8
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1756 -760.3887053303 7.96D-13 2.84D-08 3.74D-08149458.8
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1757 -760.3887053303 -1.59D-12 2.85D-08 3.74D-08149545.2
1.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1758 -760.3887053303 0.00D+00 2.86D-08 3.74D-08149627.8
1.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1759 -760.3887053303 1.36D-12 2.86D-08 3.74D-08149705.5
1.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1760 -760.3887053303 -1.48D-12 2.87D-08 3.74D-08149792.8
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1761 -760.3887053303 5.68D-13 2.88D-08 3.74D-08149870.2
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1762 -760.3887053303 -2.39D-12 2.88D-08 3.74D-08149954.7
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1763 -760.3887053303 -5.34D-12 2.89D-08 3.74D-08150032.1
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1764 -760.3887053303 6.14D-12 2.90D-08 3.74D-08150109.4
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1765 -760.3887053303 -1.48D-12 2.90D-08 3.74D-08150186.6
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1766 -760.3887053303 -2.27D-12 2.91D-08 3.74D-08150273.8
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1767 -760.3887053303 -2.50D-12 2.92D-08 3.74D-08150352.3
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1768 -760.3887053303 -1.71D-12 2.92D-08 3.74D-08150433.2
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1769 -760.3887053303 4.89D-12 2.93D-08 3.74D-08150516.3
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1770 -760.3887053303 5.91D-12 2.94D-08 3.74D-08150599.4
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1771 -760.3887053303 -7.62D-12 2.95D-08 3.74D-08150688.3
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1772 -760.3887053303 -1.82D-12 2.95D-08 3.74D-08150769.0
1.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1773 -760.3887053303 -5.68D-13 2.96D-08 3.74D-08150851.0
1.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1774 -760.3887053303 -6.82D-13 2.97D-08 3.74D-08150930.8
1.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1775 -760.3887053303 1.36D-12 2.97D-08 3.74D-08151019.7
1.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1776 -760.3887053303 -9.55D-12 2.98D-08 3.74D-08151111.2
1.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1777 -760.3887053303 1.36D-12 2.99D-08 3.74D-08151193.4
1.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1778 -760.3887053303 -4.09D-12 3.00D-08 3.74D-08151273.7
1.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1779 -760.3887053303 7.16D-12 3.00D-08 3.74D-08151355.9
1.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1780 -760.3887053303 -1.14D-12 3.01D-08 3.74D-08151441.1
1.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1781 -760.3887053303 -6.93D-12 3.02D-08 3.74D-08151521.6
1.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1782 -760.3887053303 1.71D-12 3.03D-08 3.74D-08151607.4
1.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1783 -760.3887053304 -4.32D-12 3.03D-08 3.74D-08151696.1
1.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1784 -760.3887053303 9.89D-12 3.04D-08 3.74D-08151785.3
1.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1785 -760.3887053304 -1.10D-11 3.05D-08 3.74D-08151867.6
1.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1786 -760.3887053303 6.82D-12 3.06D-08 3.74D-08151948.9
1.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1787 -760.3887053303 4.55D-13 3.06D-08 3.74D-08152033.0
1.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1788 -760.3887053303 -3.87D-12 3.07D-08 3.74D-08152121.7
1.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1789 -760.3887053304 -5.68D-12 3.08D-08 3.74D-08152210.3
1.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1790 -760.3887053304 3.30D-12 3.09D-08 3.74D-08152292.4
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1791 -760.3887053303 4.55D-13 3.09D-08 3.74D-08152372.7
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1792 -760.3887053304 -9.55D-12 3.10D-08 3.74D-08152461.7
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1793 -760.3887053304 7.96D-12 3.11D-08 3.74D-08152550.2
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1794 -760.3887053304 -9.09D-12 3.12D-08 3.74D-08152632.3
1.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1795 -760.3887053304 7.16D-12 3.12D-08 3.74D-08152713.9
1.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1796 -760.3887053304 -1.13D-11 3.13D-08 3.74D-08152796.0
1.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1797 -760.3887053304 8.87D-12 3.14D-08 3.74D-08152882.2
1.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1798 -760.3887053304 -4.09D-12 3.15D-08 3.74D-08152970.7
1.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1799 -760.3887053304 2.05D-12 3.16D-08 3.74D-08153052.8
1.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1800 -760.3887053304 4.55D-13 3.16D-08 3.74D-08153128.6
1.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1801 -760.3887053304 6.37D-12 3.17D-08 3.74D-08153216.2
1.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1802 -760.3887053304 -1.18D-11 3.18D-08 3.74D-08153304.3
1.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1803 -760.3887053304 2.27D-12 3.19D-08 3.74D-08153389.3
1.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1804 -760.3887053304 -2.16D-12 3.20D-08 3.74D-08153476.5
1.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1805 -760.3887053304 3.41D-13 3.20D-08 3.74D-08153564.3
1.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1806 -760.3887053304 -8.41D-12 3.21D-08 3.74D-08153653.6
1.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1807 -760.3887053304 6.59D-12 3.22D-08 3.74D-08153749.8
1.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1808 -760.3887053304 -5.57D-12 3.23D-08 3.74D-08153842.8
1.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1809 -760.3887053304 3.18D-12 3.24D-08 3.74D-08153928.7
1.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1810 -760.3887053304 1.59D-12 3.24D-08 3.74D-08154010.6
1.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1811 -760.3887053304 -9.09D-13 3.25D-08 3.74D-08154094.6
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1812 -760.3887053304 -1.71D-12 3.26D-08 3.74D-08154174.9
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1813 -760.3887053304 -5.80D-12 3.27D-08 3.74D-08154258.9
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1814 -760.3887053304 5.46D-12 3.28D-08 3.74D-08154344.2
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1815 -760.3887053304 -3.41D-12 3.28D-08 3.74D-08154431.6
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1816 -760.3887053304 -6.82D-12 3.29D-08 3.74D-08154515.7
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1817 -760.3887053304 -1.36D-12 3.30D-08 3.74D-08154602.1
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1818 -760.3887053304 8.07D-12 3.31D-08 3.74D-08154689.9
1.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1819 -760.3887053304 -9.21D-12 3.32D-08 3.74D-08154778.7
1.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1820 -760.3887053304 -1.14D-12 3.33D-08 3.74D-08154859.3
1.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1821 -760.3887053304 3.41D-13 3.34D-08 3.74D-08154944.6
1.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1822 -760.3887053304 -2.16D-12 3.34D-08 3.74D-08155028.3
1.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1823 -760.3887053304 2.84D-12 3.35D-08 3.74D-08155118.9
1.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1824 -760.3887053304 -1.48D-12 3.36D-08 3.74D-08155207.4
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1825 -760.3887053304 -2.96D-12 3.37D-08 3.74D-08155293.8
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1826 -760.3887053304 2.96D-12 3.38D-08 3.74D-08155378.4
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1827 -760.3887053304 6.03D-12 3.39D-08 3.74D-08155465.8
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1828 -760.3887053304 -1.46D-11 3.40D-08 3.74D-08155548.5
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1829 -760.3887053304 -1.36D-12 3.40D-08 3.74D-08155633.3
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1830 -760.3887053304 8.07D-12 3.41D-08 3.74D-08155720.8
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1831 -760.3887053304 3.41D-12 3.42D-08 3.74D-08155810.0
1.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1832 -760.3887053304 -9.32D-12 3.43D-08 3.74D-08155900.8
1.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1833 -760.3887053304 -6.48D-12 3.44D-08 3.74D-08155986.3
1.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1834 -760.3887053304 2.73D-12 3.45D-08 3.74D-08156072.0
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1835 -760.3887053304 -2.73D-12 3.46D-08 3.74D-08156152.8
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1836 -760.3887053304 5.34D-12 3.47D-08 3.74D-08156245.5
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1837 -760.3887053304 -4.77D-12 3.48D-08 3.74D-08156333.3
1.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1838 -760.3887053304 3.41D-13 3.48D-08 3.74D-08156418.3
1.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1839 -760.3887053304 -1.93D-12 3.49D-08 3.74D-08156508.6
1.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1840 -760.3887053304 -2.96D-12 3.50D-08 3.74D-08156590.0
1.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1841 -760.3887053304 -4.55D-12 3.51D-08 3.74D-08156680.7
1.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1842 -760.3887053304 1.02D-12 3.52D-08 3.74D-08156768.9
1.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1843 -760.3887053304 3.52D-12 3.53D-08 3.74D-08156852.5
1.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1844 -760.3887053304 -5.57D-12 3.54D-08 3.74D-08156936.1
1.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1845 -760.3887053304 0.00D+00 3.55D-08 3.74D-08157017.9
1.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1846 -760.3887053304 -6.14D-12 3.56D-08 3.74D-08157099.8
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1847 -760.3887053304 -2.61D-12 3.57D-08 3.74D-08157186.5
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1848 -760.3887053304 5.46D-12 3.58D-08 3.74D-08157278.1
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1849 -760.3887053304 8.19D-12 3.59D-08 3.74D-08157359.9
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1850 -760.3887053304 -1.06D-11 3.60D-08 3.74D-08157448.7
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1851 -760.3887053304 -1.48D-12 3.61D-08 3.74D-08157538.0
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1852 -760.3887053304 4.55D-13 3.62D-08 3.74D-08157617.1
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1853 -760.3887053304 3.07D-12 3.63D-08 3.74D-08157696.4
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1854 -760.3887053304 -7.73D-12 3.63D-08 3.74D-08157778.9
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1855 -760.3887053304 -3.41D-13 3.64D-08 3.74D-08157862.6
1.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1856 -760.3887053304 -3.41D-12 3.65D-08 3.74D-08157942.5
1.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1857 -760.3887053304 2.27D-12 3.66D-08 3.74D-08158035.1
1.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1858 -760.3887053304 -7.96D-13 3.67D-08 3.74D-08158121.5
1.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1859 -760.3887053304 7.16D-12 3.68D-08 3.74D-08158204.6
1.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1860 -760.3887053304 -1.18D-11 3.69D-08 3.74D-08158288.2
1.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1861 -760.3887053304 4.66D-12 3.70D-08 3.74D-08158377.2
1.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1862 -760.3887053304 -3.18D-12 3.71D-08 3.74D-08158458.2
1.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1863 -760.3887053304 -2.27D-12 3.72D-08 3.74D-08158539.1
1.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1864 -760.3887053304 -6.25D-12 3.73D-08 3.74D-08158620.0
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1865 -760.3887053304 4.55D-13 3.74D-08 3.74D-08158711.8
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1866 -760.3887053304 3.64D-12 3.75D-08 3.74D-08158800.1
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1867 -760.3887053304 -5.80D-12 3.76D-08 3.74D-08158884.7
1.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1868 -760.3887053304 -5.12D-12 3.77D-08 3.74D-08158970.5
1.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1869 -760.3887053304 3.30D-12 3.78D-08 3.74D-08159048.7
1.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1870 -760.3887053304 1.14D-13 3.79D-08 3.74D-08159129.3
1.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1871 -760.3887053304 2.27D-12 3.80D-08 3.74D-08159215.8
1.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1872 -760.3887053304 -1.16D-11 3.82D-08 3.74D-08159299.4
1.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1873 -760.3887053304 3.75D-12 3.83D-08 3.74D-08159380.5
1.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1874 -760.3887053304 -5.46D-12 3.84D-08 3.74D-08159462.8
1.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1875 -760.3887053304 7.84D-12 3.85D-08 3.74D-08159548.0
1.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1876 -760.3887053304 -1.00D-11 3.86D-08 3.74D-08159638.6
1.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1877 -760.3887053304 4.55D-13 3.87D-08 3.74D-08159727.7
1.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1878 -760.3887053304 4.55D-13 3.88D-08 3.74D-08159809.7
1.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1879 -760.3887053304 3.52D-12 3.89D-08 3.74D-08159890.7
1.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1880 -760.3887053304 -3.87D-12 3.90D-08 3.74D-08159971.8
1.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1881 -760.3887053304 2.27D-13 3.91D-08 3.74D-08160054.7
1.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1882 -760.3887053304 3.64D-12 3.92D-08 3.74D-08160141.5
1.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1883 -760.3887053305 -7.39D-12 3.93D-08 3.74D-08160223.1
1.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1884 -760.3887053305 -1.48D-12 3.94D-08 3.74D-08160306.9
1.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1885 -760.3887053305 -9.66D-12 3.95D-08 3.74D-08160394.4
1.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1886 -760.3887053305 2.27D-12 3.96D-08 3.74D-08160479.0
1.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1887 -760.3887053305 -1.02D-12 3.98D-08 3.74D-08160565.9
1.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1888 -760.3887053305 2.50D-12 3.99D-08 3.74D-08160653.0
1.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1889 -760.3887053305 -7.16D-12 4.00D-08 3.74D-08160729.7
1.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1890 -760.3887053305 7.50D-12 4.01D-08 3.74D-08160814.6
1.62D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1891 -760.3887053305 -9.32D-12 4.02D-08 3.74D-08160901.1
1.62D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1892 -760.3887053305 -1.14D-12 4.03D-08 3.74D-08160988.3
1.63D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1893 -760.3887053305 6.82D-12 4.04D-08 3.74D-08161073.3
1.63D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1894 -760.3887053305 -1.16D-11 4.05D-08 3.74D-08161156.5
1.63D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1895 -760.3887053305 -9.09D-13 4.07D-08 3.74D-08161241.4
1.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1896 -760.3887053305 9.09D-12 4.08D-08 3.74D-08161322.5
1.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1897 -760.3887053305 -1.26D-11 4.09D-08 3.74D-08161411.8
1.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1898 -760.3887053305 6.14D-12 4.10D-08 3.74D-08161489.3
1.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1899 -760.3887053305 -6.37D-12 4.11D-08 3.74D-08161569.9
1.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1900 -760.3887053305 3.07D-12 4.12D-08 3.74D-08161659.9
1.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1901 -760.3887053305 -6.59D-12 4.14D-08 3.74D-08161743.0
1.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1902 -760.3887053305 -1.02D-12 4.15D-08 3.74D-08161824.2
1.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1903 -760.3887053305 1.48D-12 4.16D-08 3.74D-08161911.5
1.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1904 -760.3887053305 -1.71D-12 4.17D-08 3.74D-08161994.1
1.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1905 -760.3887053305 -4.77D-12 4.18D-08 3.74D-08162079.5
1.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1906 -760.3887053305 1.82D-12 4.19D-08 3.74D-08162163.9
1.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1907 -760.3887053305 1.14D-13 4.21D-08 3.74D-08162246.0
1.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1908 -760.3887053305 -7.84D-12 4.22D-08 3.74D-08162331.6
1.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1909 -760.3887053305 2.27D-12 4.23D-08 3.74D-08162415.8
1.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1910 -760.3887053305 -1.21D-11 4.24D-08 3.74D-08162494.7
1.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1911 -760.3887053305 9.66D-12 4.26D-08 3.74D-08162579.1
1.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1912 -760.3887053305 -4.09D-12 4.27D-08 3.74D-08162661.6
1.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1913 -760.3887053305 1.02D-12 4.28D-08 3.74D-08162745.6
1.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1914 -760.3887053305 -1.14D-11 4.29D-08 3.74D-08162832.5
1.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1915 -760.3887053305 1.02D-12 4.30D-08 3.74D-08162918.4
1.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1916 -760.3887053305 -4.55D-13 4.32D-08 3.74D-08162999.6
1.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1917 -760.3887053305 -3.41D-13 4.33D-08 3.74D-08163084.9
1.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1918 -760.3887053305 -1.02D-12 4.34D-08 3.74D-08163167.8
1.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1919 -760.3887053305 3.18D-12 4.36D-08 3.74D-08163256.1
1.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1920 -760.3887053305 -7.05D-12 4.37D-08 3.74D-08163343.9
1.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1921 -760.3887053305 -4.66D-12 4.38D-08 3.74D-08163428.9
1.74D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1922 -760.3887053305 -5.46D-12 4.39D-08 3.74D-08163509.7
1.74D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1923 -760.3887053305 2.50D-12 4.41D-08 3.74D-08163593.6
1.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1924 -760.3887053305 1.48D-12 4.42D-08 3.74D-08163679.7
1.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1925 -760.3887053305 -3.98D-12 4.43D-08 3.74D-08163764.9
1.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1926 -760.3887053305 -4.43D-12 4.45D-08 3.74D-08163848.5
1.76D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1927 -760.3887053305 3.41D-12 4.46D-08 3.74D-08163927.8
1.76D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1928 -760.3887053305 4.09D-12 4.47D-08 3.74D-08164011.7
1.77D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1929 -760.3887053305 -9.66D-12 4.49D-08 3.74D-08164094.6
1.77D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1930 -760.3887053305 1.02D-12 4.50D-08 3.74D-08164181.0
1.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1931 -760.3887053305 -3.75D-12 4.51D-08 3.74D-08164269.5
1.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1932 -760.3887053305 4.09D-12 4.53D-08 3.74D-08164353.0
1.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1933 -760.3887053305 -1.05D-11 4.54D-08 3.74D-08164437.3
1.79D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1934 -760.3887053305 -2.50D-12 4.55D-08 3.74D-08164518.1
1.79D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1935 -760.3887053305 -1.14D-13 4.57D-08 3.74D-08164598.5
1.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1936 -760.3887053305 -1.36D-12 4.58D-08 3.74D-08164676.6
1.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1937 -760.3887053305 0.00D+00 4.59D-08 3.74D-08164758.9
1.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1938 -760.3887053305 -3.41D-12 4.61D-08 3.74D-08164844.4
1.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1939 -760.3887053306 -4.43D-12 4.62D-08 3.74D-08164928.2
1.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1940 -760.3887053305 2.27D-12 4.63D-08 3.74D-08165009.0
1.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1941 -760.3887053306 -2.27D-12 4.65D-08 3.74D-08165095.2
1.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1942 -760.3887053306 -4.09D-12 4.66D-08 3.74D-08165180.6
1.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1943 -760.3887053306 -1.25D-12 4.68D-08 3.74D-08165264.5
1.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1944 -760.3887053306 -5.12D-12 4.69D-08 3.74D-08165350.6
1.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1945 -760.3887053306 7.96D-13 4.71D-08 3.74D-08165429.1
1.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1946 -760.3887053306 -7.28D-12 4.72D-08 3.74D-08165514.4
1.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1947 -760.3887053306 4.89D-12 4.73D-08 3.74D-08165599.8
1.85D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1948 -760.3887053306 -4.21D-12 4.75D-08 3.74D-08165688.9
1.85D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1949 -760.3887053306 -3.87D-12 4.76D-08 3.74D-08165774.1
1.86D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1950 -760.3887053306 -3.87D-12 4.78D-08 3.74D-08165854.9
1.86D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1951 -760.3887053306 3.41D-13 4.79D-08 3.74D-08165933.8
1.87D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1952 -760.3887053306 -2.39D-12 4.81D-08 3.74D-08166018.6
1.87D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1953 -760.3887053306 1.48D-12 4.82D-08 3.74D-08166102.4
1.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1954 -760.3887053306 -5.68D-12 4.84D-08 3.74D-08166184.6
1.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1955 -760.3887053306 -5.68D-13 4.85D-08 3.74D-08166268.7
1.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1956 -760.3887053306 -1.36D-12 4.87D-08 3.74D-08166354.6
1.89D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1957 -760.3887053306 4.89D-12 4.88D-08 3.74D-08166445.9
1.89D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1958 -760.3887053306 -5.23D-12 4.90D-08 3.74D-08166538.8
1.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1959 -760.3887053306 -4.43D-12 4.91D-08 3.74D-08166623.7
1.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1960 -760.3887053306 -7.96D-13 4.93D-08 3.74D-08166710.0
1.91D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1961 -760.3887053306 -1.16D-11 4.94D-08 3.74D-08166794.7
1.91D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1962 -760.3887053306 7.96D-13 4.96D-08 3.74D-08166881.4
1.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1963 -760.3887053306 3.30D-12 4.97D-08 3.74D-08166971.7
1.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1964 -760.3887053306 -6.71D-12 4.99D-08 3.74D-08167059.8
1.93D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1965 -760.3887053306 -1.14D-12 5.01D-08 3.74D-08167147.9
1.93D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1966 -760.3887053306 4.09D-12 5.02D-08 3.74D-08167231.8
1.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1967 -760.3887053306 -8.87D-12 5.04D-08 3.74D-08167316.9
1.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1968 -760.3887053306 2.39D-12 5.05D-08 3.74D-08167403.3
1.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1969 -760.3887053306 -1.02D-11 5.07D-08 3.74D-08167487.3
1.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1970 -760.3887053306 8.41D-12 5.08D-08 3.74D-08167573.6
1.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1971 -760.3887053306 -1.24D-11 5.10D-08 3.74D-08167659.9
1.96D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1972 -760.3887053306 6.25D-12 5.12D-08 3.74D-08167743.3
1.96D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1973 -760.3887053306 -4.21D-12 5.13D-08 3.74D-08167829.7
1.97D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1974 -760.3887053306 -3.87D-12 5.15D-08 3.74D-08167915.9
1.97D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1975 -760.3887053306 1.36D-12 5.17D-08 3.74D-08168001.0
1.98D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1976 -760.3887053306 -7.05D-12 5.18D-08 3.74D-08168087.7
1.98D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1977 -760.3887053306 -2.27D-12 5.20D-08 3.74D-08168176.0
1.99D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1978 -760.3887053306 6.14D-12 5.22D-08 3.74D-08168259.5
1.99D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1979 -760.3887053306 -6.71D-12 5.23D-08 3.74D-08168347.1
2.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1980 -760.3887053306 -4.66D-12 5.25D-08 3.74D-08168432.8
2.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1981 -760.3887053306 -2.27D-12 5.27D-08 3.74D-08168515.6
2.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1982 -760.3887053306 -1.07D-11 5.28D-08 3.74D-08168604.1
2.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1983 -760.3887053307 -3.41D-12 5.30D-08 3.74D-08168692.5
2.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1984 -760.3887053306 2.96D-12 5.32D-08 3.74D-08168775.6
2.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1985 -760.3887053307 -2.73D-12 5.33D-08 3.74D-08168861.7
2.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1986 -760.3887053307 -3.30D-12 5.35D-08 3.74D-08168946.7
2.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1987 -760.3887053307 -2.27D-13 5.37D-08 3.74D-08169027.6
2.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1988 -760.3887053307 2.84D-12 5.39D-08 3.74D-08169111.1
2.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1989 -760.3887053307 -9.78D-12 5.40D-08 3.74D-08169199.6
2.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1990 -760.3887053307 -7.96D-13 5.42D-08 3.74D-08169280.8
2.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1991 -760.3887053307 -2.96D-12 5.44D-08 3.74D-08169363.1
2.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1992 -760.3887053307 -7.28D-12 5.46D-08 3.74D-08169447.5
2.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1993 -760.3887053307 2.39D-12 5.48D-08 3.74D-08169532.3
2.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1994 -760.3887053307 -6.03D-12 5.49D-08 3.74D-08169618.8
2.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1995 -760.3887053307 -4.55D-12 5.51D-08 3.74D-08169707.2
2.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1996 -760.3887053307 1.48D-12 5.53D-08 3.74D-08169792.8
2.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1997 -760.3887053307 -1.82D-12 5.55D-08 3.74D-08169882.1
2.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1998 -760.3887053307 9.09D-13 5.57D-08 3.74D-08169966.9
2.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 1999 -760.3887053307 -9.78D-12 5.58D-08 3.74D-08170051.4
2.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2000 -760.3887053307 -4.77D-12 5.60D-08 3.74D-08170138.3
2.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2001 -760.3887053307 -5.57D-12 5.62D-08 3.74D-08170220.9
2.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2002 -760.3887053307 -4.09D-12 5.64D-08 3.74D-08170305.0
2.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2003 -760.3887053307 6.93D-12 5.66D-08 3.74D-08170388.1
2.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2004 -760.3887053307 -5.00D-12 5.68D-08 3.74D-08170472.6
2.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2005 -760.3887053307 -1.93D-12 5.70D-08 3.74D-08170557.0
2.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2006 -760.3887053307 -7.73D-12 5.72D-08 3.74D-08170640.5
2.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2007 -760.3887053307 9.09D-13 5.74D-08 3.74D-08170725.0
2.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2008 -760.3887053307 -9.09D-13 5.76D-08 3.74D-08170804.8
2.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2009 -760.3887053307 -2.50D-12 5.77D-08 3.74D-08170885.9
2.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2010 -760.3887053307 -9.78D-12 5.79D-08 3.74D-08170968.5
2.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2011 -760.3887053307 3.75D-12 5.81D-08 3.74D-08171051.2
2.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2012 -760.3887053307 -3.98D-12 5.83D-08 3.74D-08171132.3
2.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2013 -760.3887053307 -5.57D-12 5.85D-08 3.74D-08171217.3
2.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2014 -760.3887053307 -3.18D-12 5.87D-08 3.74D-08171303.3
2.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2015 -760.3887053307 -1.14D-12 5.89D-08 3.74D-08171390.8
2.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2016 -760.3887053307 -3.52D-12 5.91D-08 3.74D-08171474.0
2.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2017 -760.3887053307 -9.89D-12 5.93D-08 3.74D-08171556.8
2.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2018 -760.3887053307 2.50D-12 5.95D-08 3.74D-08171637.9
2.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2019 -760.3887053307 1.71D-12 5.97D-08 3.74D-08171722.4
2.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2020 -760.3887053308 -1.57D-11 5.99D-08 3.74D-08171806.6
2.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2021 -760.3887053308 5.00D-12 6.02D-08 3.74D-08171889.1
2.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2022 -760.3887053308 -1.14D-13 6.04D-08 3.74D-08171970.1
2.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2023 -760.3887053308 -6.93D-12 6.06D-08 3.74D-08172058.0
2.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2024 -760.3887053308 -1.01D-11 6.08D-08 3.74D-08172143.6
2.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2025 -760.3887053308 6.82D-13 6.10D-08 3.74D-08172225.3
2.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2026 -760.3887053308 1.14D-13 6.12D-08 3.74D-08172308.3
2.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2027 -760.3887053308 -1.31D-11 6.14D-08 3.74D-08172386.2
2.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2028 -760.3887053308 1.03D-11 6.16D-08 3.74D-08172471.1
2.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2029 -760.3887053308 -9.55D-12 6.18D-08 3.74D-08172553.0
2.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2030 -760.3887053308 1.82D-12 6.21D-08 3.74D-08172638.9
2.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2031 -760.3887053308 -7.28D-12 6.23D-08 3.74D-08172724.5
2.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2032 -760.3887053308 -6.59D-12 6.25D-08 3.74D-08172809.3
2.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2033 -760.3887053308 -3.07D-12 6.27D-08 3.74D-08172893.2
2.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2034 -760.3887053308 -8.64D-12 6.29D-08 3.74D-08172979.4
2.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2035 -760.3887053308 5.46D-12 6.32D-08 3.74D-08173064.9
2.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2036 -760.3887053308 -2.27D-12 6.34D-08 3.74D-08173144.4
2.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2037 -760.3887053308 -8.30D-12 6.36D-08 3.74D-08173226.9
2.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2038 -760.3887053308 -1.08D-11 6.38D-08 3.74D-08173314.5
2.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2039 -760.3887053308 -5.12D-12 6.41D-08 3.74D-08173403.2
2.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2040 -760.3887053308 -3.52D-12 6.43D-08 3.74D-08173491.6
2.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2041 -760.3887053308 1.02D-12 6.45D-08 3.74D-08173581.6
2.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2042 -760.3887053308 1.25D-12 6.47D-08 3.74D-08173664.5
2.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2043 -760.3887053308 -7.84D-12 6.50D-08 3.74D-08173748.1
2.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2044 -760.3887053308 -1.25D-12 6.52D-08 3.74D-08173838.0
2.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2045 -760.3887053308 -5.23D-12 6.54D-08 3.74D-08173927.9
2.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2046 -760.3887053309 -6.71D-12 6.57D-08 3.74D-08174012.3
2.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2047 -760.3887053309 -7.05D-12 6.59D-08 3.74D-08174096.1
2.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2048 -760.3887053309 -3.87D-12 6.61D-08 3.74D-08174176.7
2.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2049 -760.3887053309 3.18D-12 6.64D-08 3.74D-08174259.6
2.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2050 -760.3887053309 -8.98D-12 6.66D-08 3.74D-08174341.2
2.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2051 -760.3887053309 -2.05D-12 6.69D-08 3.74D-08174423.9
2.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2052 -760.3887053309 -5.80D-12 6.71D-08 3.74D-08174505.5
2.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2053 -760.3887053309 -4.43D-12 6.73D-08 3.74D-08174590.9
2.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2054 -760.3887053309 7.96D-13 6.76D-08 3.74D-08174677.0
2.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2055 -760.3887053309 -9.21D-12 6.78D-08 3.74D-08174762.5
2.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2056 -760.3887053309 1.93D-12 6.81D-08 3.74D-08174849.5
2.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2057 -760.3887053309 -7.39D-12 6.83D-08 3.74D-08174928.3
2.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2058 -760.3887053309 -4.09D-12 6.86D-08 3.74D-08175015.2
2.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2059 -760.3887053309 -4.09D-12 6.88D-08 3.74D-08175101.5
2.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2060 -760.3887053309 -2.27D-12 6.91D-08 3.74D-08175184.2
2.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2061 -760.3887053309 -1.18D-11 6.93D-08 3.74D-08175279.9
2.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2062 -760.3887053309 -3.30D-12 6.96D-08 3.74D-08175370.1
2.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2063 -760.3887053309 -6.37D-12 6.98D-08 3.74D-08175466.4
2.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2064 -760.3887053309 9.09D-13 7.01D-08 3.74D-08175556.4
2.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2065 -760.3887053309 -2.73D-12 7.04D-08 3.74D-08175644.9
2.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2066 -760.3887053309 -9.21D-12 7.06D-08 3.74D-08175737.4
2.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2067 -760.3887053309 -6.14D-12 7.09D-08 3.74D-08175818.9
2.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2068 -760.3887053309 -3.18D-12 7.11D-08 3.74D-08175909.3
2.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2069 -760.3887053309 1.14D-13 7.14D-08 3.74D-08175997.8
2.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2070 -760.3887053310 -1.17D-11 7.17D-08 3.74D-08176084.4
2.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2071 -760.3887053310 -3.30D-12 7.19D-08 3.74D-08176168.1
2.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2072 -760.3887053310 3.18D-12 7.22D-08 3.74D-08176264.3
2.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2073 -760.3887053310 -4.66D-12 7.25D-08 3.74D-08176350.1
2.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2074 -760.3887053310 -1.31D-11 7.27D-08 3.74D-08176436.2
2.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2075 -760.3887053310 3.75D-12 7.30D-08 3.74D-08176525.0
2.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2076 -760.3887053310 -7.84D-12 7.33D-08 3.74D-08176610.8
2.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2077 -760.3887053310 -1.30D-11 7.36D-08 3.74D-08176703.2
2.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2078 -760.3887053310 6.82D-13 7.38D-08 3.74D-08176785.2
2.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2079 -760.3887053310 -1.82D-11 7.41D-08 3.74D-08176866.3
2.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2080 -760.3887053310 1.71D-12 7.44D-08 3.74D-08176952.0
2.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2081 -760.3887053310 -1.16D-11 7.47D-08 3.74D-08177040.4
2.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2082 -760.3887053310 6.03D-12 7.50D-08 3.74D-08177134.1
2.62D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2083 -760.3887053310 -3.75D-12 7.53D-08 3.74D-08177222.6
2.63D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2084 -760.3887053310 -4.89D-12 7.55D-08 3.74D-08177303.7
2.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2085 -760.3887053310 -9.44D-12 7.58D-08 3.74D-08177394.0
2.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2086 -760.3887053310 -4.66D-12 7.61D-08 3.74D-08177476.8
2.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2087 -760.3887053310 -3.75D-12 7.64D-08 3.74D-08177568.8
2.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2088 -760.3887053310 -9.66D-12 7.67D-08 3.74D-08177656.7
2.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2089 -760.3887053311 -1.71D-12 7.70D-08 3.74D-08177748.5
2.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2090 -760.3887053311 -1.67D-11 7.73D-08 3.74D-08177836.4
2.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2091 -760.3887053311 -4.89D-12 7.76D-08 3.74D-08177927.6
2.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2092 -760.3887053311 7.96D-13 7.79D-08 3.74D-08178018.9
2.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2093 -760.3887053311 3.07D-12 7.82D-08 3.74D-08178106.1
2.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2094 -760.3887053311 -9.78D-12 7.85D-08 3.74D-08178193.9
2.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2095 -760.3887053311 -1.47D-11 7.88D-08 3.74D-08178282.8
2.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2096 -760.3887053311 -1.02D-12 7.91D-08 3.74D-08178367.3
2.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2097 -760.3887053311 -4.55D-13 7.94D-08 3.74D-08178454.9
2.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2098 -760.3887053311 -1.33D-11 7.97D-08 3.74D-08178542.6
2.74D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2099 -760.3887053311 -4.55D-12 8.00D-08 3.74D-08178624.0
2.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2100 -760.3887053311 -6.37D-12 8.03D-08 3.74D-08178707.8
2.76D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2101 -760.3887053311 -6.25D-12 8.07D-08 3.74D-08178790.5
2.77D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2102 -760.3887053311 -4.55D-12 8.10D-08 3.74D-08178875.5
2.77D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2103 -760.3887053311 -4.89D-12 8.13D-08 3.74D-08178956.1
2.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2104 -760.3887053311 -1.71D-12 8.16D-08 3.74D-08179034.7
2.79D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2105 -760.3887053311 -1.08D-11 8.19D-08 3.74D-08179113.6
2.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2106 -760.3887053312 -1.16D-11 8.22D-08 3.74D-08179197.3
2.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2107 -760.3887053312 -1.59D-12 8.26D-08 3.74D-08179281.4
2.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2108 -760.3887053312 -9.32D-12 8.29D-08 3.74D-08179365.3
2.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2109 -760.3887053312 -3.18D-12 8.32D-08 3.74D-08179453.0
2.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2110 -760.3887053312 -8.19D-12 8.35D-08 3.74D-08179535.5
2.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2111 -760.3887053312 -9.09D-12 8.39D-08 3.74D-08179621.9
2.85D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2112 -760.3887053312 -8.75D-12 8.42D-08 3.74D-08179706.9
2.86D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2113 -760.3887053312 -3.87D-12 8.45D-08 3.74D-08179790.7
2.87D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2114 -760.3887053312 -1.82D-12 8.49D-08 3.74D-08179870.5
2.87D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2115 -760.3887053312 -1.11D-11 8.52D-08 3.74D-08179952.0
2.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2116 -760.3887053312 -4.77D-12 8.56D-08 3.74D-08180034.0
2.89D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2117 -760.3887053312 -6.93D-12 8.59D-08 3.74D-08180120.6
2.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2118 -760.3887053312 -4.89D-12 8.62D-08 3.74D-08180209.4
2.91D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2119 -760.3887053312 -9.89D-12 8.66D-08 3.74D-08180288.9
2.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2120 -760.3887053312 1.25D-12 8.69D-08 3.74D-08180374.3
2.93D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2121 -760.3887053312 -8.41D-12 8.73D-08 3.74D-08180459.4
2.93D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2122 -760.3887053313 -6.71D-12 8.76D-08 3.74D-08180543.0
2.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2123 -760.3887053313 -1.39D-11 8.80D-08 3.74D-08180638.7
2.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2124 -760.3887053313 -6.14D-12 8.83D-08 3.74D-08180725.3
2.96D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2125 -760.3887053313 -1.03D-11 8.87D-08 3.74D-08180807.7
2.97D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2126 -760.3887053313 3.75D-12 8.91D-08 3.74D-08180890.6
2.98D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2127 -760.3887053313 -2.15D-11 8.94D-08 3.74D-08180971.8
2.99D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2128 -760.3887053313 -3.64D-12 8.98D-08 3.74D-08181057.2
3.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2129 -760.3887053313 1.14D-12 9.01D-08 3.74D-08181144.1
3.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2130 -760.3887053313 -2.19D-11 9.05D-08 3.74D-08181227.6
3.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2131 -760.3887053313 1.48D-12 9.09D-08 3.74D-08181310.1
3.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2132 -760.3887053313 -9.32D-12 9.13D-08 3.74D-08181399.2
3.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2133 -760.3887053313 -9.89D-12 9.16D-08 3.74D-08181488.4
3.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2134 -760.3887053313 -3.75D-12 9.20D-08 3.74D-08181574.7
3.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2135 -760.3887053314 -1.14D-11 9.24D-08 3.74D-08181663.3
3.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2136 -760.3887053314 -1.16D-11 9.28D-08 3.74D-08181747.4
3.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2137 -760.3887053314 -1.82D-12 9.31D-08 3.74D-08181829.7
3.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2138 -760.3887053314 -1.47D-11 9.35D-08 3.74D-08181916.3
3.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2139 -760.3887053314 -1.11D-11 9.39D-08 3.74D-08181998.2
3.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2140 -760.3887053314 -5.57D-12 9.43D-08 3.74D-08182081.2
3.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2141 -760.3887053314 -9.78D-12 9.47D-08 3.74D-08182165.4
3.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2142 -760.3887053314 -1.15D-11 9.51D-08 3.74D-08182257.3
3.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2143 -760.3887053314 -3.98D-12 9.55D-08 3.74D-08182343.8
3.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2144 -760.3887053314 -1.19D-11 9.59D-08 3.74D-08182424.6
3.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2145 -760.3887053314 1.02D-12 9.63D-08 3.74D-08182501.3
3.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2146 -760.3887053315 -1.03D-11 9.67D-08 3.74D-08182582.5
3.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2147 -760.3887053315 -5.23D-12 9.71D-08 3.74D-08182664.3
3.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2148 -760.3887053315 -1.48D-11 9.75D-08 3.74D-08182748.4
3.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2149 -760.3887053315 -1.15D-11 9.79D-08 3.74D-08182828.1
3.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2150 -760.3887053315 -8.64D-12 9.83D-08 3.74D-08182912.6
3.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2151 -760.3887053315 -8.30D-12 9.87D-08 3.74D-08182989.0
3.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2152 -760.3887053315 -1.42D-11 9.91D-08 3.74D-08183069.3
3.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2153 -760.3887053315 -7.50D-12 9.95D-08 3.74D-08183144.0
3.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2154 -760.3887053315 -5.57D-12 9.99D-08 3.74D-08183224.5
3.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2155 -760.3887053315 -1.16D-11 1.00D-07 3.74D-08183302.8
3.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2156 -760.3887053316 -1.40D-11 1.01D-07 3.74D-08183385.6
3.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2157 -760.3887053316 -4.43D-12 1.01D-07 3.74D-08183474.7
3.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2158 -760.3887053316 -1.10D-11 1.02D-07 3.74D-08183555.0
3.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2159 -760.3887053316 -1.09D-11 1.02D-07 3.74D-08183633.0
3.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2160 -760.3887053316 -9.09D-12 1.02D-07 3.74D-08183721.3
3.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2161 -760.3887053316 -1.75D-11 1.03D-07 3.74D-08183808.8
3.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2162 -760.3887053316 -4.89D-12 1.03D-07 3.74D-08183891.3
3.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2163 -760.3887053316 -4.89D-12 1.04D-07 3.74D-08183977.8
3.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2164 -760.3887053316 -1.44D-11 1.04D-07 3.74D-08184066.2
3.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2165 -760.3887053316 -4.89D-12 1.05D-07 3.74D-08184152.4
3.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2166 -760.3887053317 -1.41D-11 1.05D-07 3.74D-08184237.5
3.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2167 -760.3887053317 -1.39D-11 1.06D-07 3.74D-08184325.4
3.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2168 -760.3887053317 -7.39D-12 1.06D-07 3.74D-08184409.5
3.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2169 -760.3887053317 -6.25D-12 1.06D-07 3.74D-08184495.0
3.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2170 -760.3887053317 -1.16D-11 1.07D-07 3.74D-08184582.8
3.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2171 -760.3887053317 -1.64D-11 1.07D-07 3.74D-08184665.5
3.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2172 -760.3887053317 -1.23D-11 1.08D-07 3.74D-08184752.6
3.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2173 -760.3887053317 -1.25D-11 1.08D-07 3.74D-08184836.3
3.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2174 -760.3887053317 -7.16D-12 1.09D-07 3.74D-08184922.1
3.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2175 -760.3887053317 -1.14D-11 1.09D-07 3.74D-08185004.3
3.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2176 -760.3887053318 -3.07D-12 1.10D-07 3.74D-08185092.4
3.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2177 -760.3887053318 -2.51D-11 1.10D-07 3.74D-08185180.1
3.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2178 -760.3887053318 -8.75D-12 1.11D-07 3.74D-08185269.2
3.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2179 -760.3887053318 -5.46D-12 1.11D-07 3.74D-08185358.7
3.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2180 -760.3887053318 -8.64D-12 1.12D-07 3.74D-08185446.7
3.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2181 -760.3887053318 -2.26D-11 1.12D-07 3.74D-08185538.0
3.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2182 -760.3887053318 -1.07D-11 1.13D-07 3.74D-08185625.8
3.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2183 -760.3887053318 -1.43D-11 1.13D-07 3.74D-08185709.5
3.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2184 -760.3887053319 -1.15D-11 1.14D-07 3.74D-08185799.0
3.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2185 -760.3887053319 -1.21D-11 1.14D-07 3.74D-08185888.4
3.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2186 -760.3887053319 -1.39D-11 1.15D-07 3.74D-08185971.4
3.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2187 -760.3887053319 -1.17D-11 1.15D-07 3.74D-08186062.8
3.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2188 -760.3887053319 -1.93D-12 1.16D-07 3.74D-08186150.6
3.63D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2189 -760.3887053319 -2.11D-11 1.16D-07 3.74D-08186233.4
3.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2190 -760.3887053319 -1.32D-11 1.17D-07 3.74D-08186316.7
3.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2191 -760.3887053320 -1.78D-11 1.17D-07 3.74D-08186407.9
3.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2192 -760.3887053320 -1.11D-11 1.18D-07 3.74D-08186493.8
3.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2193 -760.3887053320 -9.55D-12 1.18D-07 3.74D-08186580.6
3.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2194 -760.3887053320 -1.84D-11 1.19D-07 3.74D-08186666.0
3.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2195 -760.3887053320 -1.19D-11 1.19D-07 3.74D-08186749.0
3.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2196 -760.3887053320 -8.19D-12 1.20D-07 3.74D-08186835.2
3.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2197 -760.3887053320 -2.19D-11 1.20D-07 3.74D-08186919.9
3.74D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2198 -760.3887053320 -5.12D-12 1.21D-07 3.74D-08187004.7
3.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2199 -760.3887053321 -1.74D-11 1.21D-07 3.74D-08187086.6
3.76D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2200 -760.3887053321 -1.52D-11 1.22D-07 3.74D-08187174.3
3.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2201 -760.3887053321 -9.44D-12 1.22D-07 3.74D-08187261.2
3.79D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2202 -760.3887053321 -1.88D-11 1.23D-07 3.74D-08187351.2
3.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2203 -760.3887053321 -1.63D-11 1.24D-07 3.74D-08187439.2
3.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2204 -760.3887053321 -1.92D-11 1.24D-07 3.74D-08187523.8
3.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2205 -760.3887053321 -9.78D-12 1.25D-07 3.74D-08187611.8
3.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2206 -760.3887053322 -1.83D-11 1.25D-07 3.74D-08187699.6
3.85D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2207 -760.3887053322 -6.48D-12 1.26D-07 3.74D-08187786.4
3.87D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2208 -760.3887053322 -2.24D-11 1.26D-07 3.74D-08187871.3
3.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2209 -760.3887053322 -1.48D-11 1.27D-07 3.74D-08187958.5
3.89D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2210 -760.3887053322 -1.23D-11 1.27D-07 3.74D-08188043.2
3.91D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2211 -760.3887053322 -1.65D-11 1.28D-07 3.74D-08188127.8
3.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2212 -760.3887053322 -1.47D-11 1.29D-07 3.74D-08188211.7
3.93D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2213 -760.3887053323 -2.25D-11 1.29D-07 3.74D-08188292.4
3.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2214 -760.3887053323 -3.30D-12 1.30D-07 3.74D-08188376.6
3.96D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2215 -760.3887053323 -2.23D-11 1.30D-07 3.74D-08188459.2
3.98D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2216 -760.3887053323 -2.02D-11 1.31D-07 3.74D-08188541.1
3.99D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2217 -760.3887053323 -1.07D-11 1.32D-07 3.74D-08188628.7
4.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2218 -760.3887053323 -2.11D-11 1.32D-07 3.74D-08188715.1
4.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2219 -760.3887053324 -1.83D-11 1.33D-07 3.74D-08188799.4
4.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2220 -760.3887053324 -1.94D-11 1.33D-07 3.74D-08188882.7
4.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2221 -760.3887053324 -1.03D-11 1.34D-07 3.74D-08188971.9
4.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2222 -760.3887053324 -2.10D-11 1.35D-07 3.74D-08189056.7
4.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2223 -760.3887053324 -1.34D-11 1.35D-07 3.74D-08189139.3
4.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2224 -760.3887053324 -1.64D-11 1.36D-07 3.74D-08189219.7
4.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2225 -760.3887053325 -2.51D-11 1.36D-07 3.74D-08189306.5
4.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2226 -760.3887053325 -1.90D-11 1.37D-07 3.74D-08189388.0
4.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2227 -760.3887053325 -1.64D-11 1.38D-07 3.74D-08189470.8
4.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2228 -760.3887053325 -1.06D-11 1.38D-07 3.74D-08189554.3
4.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2229 -760.3887053325 -2.68D-11 1.39D-07 3.74D-08189643.3
4.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2230 -760.3887053326 -2.47D-11 1.39D-07 3.74D-08189724.1
4.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2231 -760.3887053326 -1.43D-11 1.40D-07 3.74D-08189813.0
4.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2232 -760.3887053326 -1.76D-11 1.41D-07 3.74D-08189895.6
4.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2233 -760.3887053326 -2.46D-11 1.41D-07 3.74D-08189981.9
4.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2234 -760.3887053326 -1.50D-11 1.42D-07 3.74D-08190066.3
4.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2235 -760.3887053327 -2.43D-11 1.43D-07 3.74D-08190150.4
4.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2236 -760.3887053327 -1.01D-11 1.43D-07 3.74D-08190229.0
4.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2237 -760.3887053327 -2.81D-11 1.44D-07 3.74D-08190311.7
4.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2238 -760.3887053327 -2.17D-11 1.45D-07 3.74D-08190392.6
4.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2239 -760.3887053327 -5.80D-12 1.45D-07 3.74D-08190480.5
4.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2240 -760.3887053328 -3.22D-11 1.46D-07 3.74D-08190565.2
4.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2241 -760.3887053328 -2.05D-11 1.47D-07 3.74D-08190649.4
4.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2242 -760.3887053328 -7.73D-12 1.47D-07 3.74D-08190731.7
4.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2243 -760.3887053328 -3.06D-11 1.48D-07 3.74D-08190816.1
4.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2244 -760.3887053328 -2.57D-11 1.49D-07 3.74D-08190904.3
4.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2245 -760.3887053329 -2.08D-11 1.49D-07 3.74D-08190988.4
4.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2246 -760.3887053329 -2.21D-11 1.50D-07 3.74D-08191074.9
4.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2247 -760.3887053329 -1.35D-11 1.51D-07 3.74D-08191162.8
4.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2248 -760.3887053329 -2.57D-11 1.52D-07 3.74D-08191248.8
4.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2249 -760.3887053330 -2.14D-11 1.52D-07 3.74D-08191337.0
4.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2250 -760.3887053330 -2.00D-11 1.53D-07 3.74D-08191422.4
4.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2251 -760.3887053330 -2.35D-11 1.54D-07 3.74D-08191497.8
4.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2252 -760.3887053330 -2.83D-11 1.54D-07 3.74D-08191583.6
4.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2253 -760.3887053330 -2.34D-11 1.55D-07 3.74D-08191672.6
4.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2254 -760.3887053331 -1.96D-11 1.56D-07 3.74D-08191761.3
4.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2255 -760.3887053331 -2.99D-11 1.57D-07 3.74D-08191847.3
4.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2256 -760.3887053331 -1.02D-11 1.57D-07 3.74D-08191930.3
4.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2257 -760.3887053331 -3.54D-11 1.58D-07 3.74D-08192018.1
4.63D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2258 -760.3887053332 -2.03D-11 1.59D-07 3.74D-08192103.8
4.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2259 -760.3887053332 -2.90D-11 1.60D-07 3.74D-08192191.9
4.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2260 -760.3887053332 -2.24D-11 1.60D-07 3.74D-08192274.8
4.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2261 -760.3887053332 -2.76D-11 1.61D-07 3.74D-08192363.4
4.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2262 -760.3887053333 -2.52D-11 1.62D-07 3.74D-08192450.9
4.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2263 -760.3887053333 -2.50D-11 1.63D-07 3.74D-08192534.6
4.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2264 -760.3887053333 -2.72D-11 1.63D-07 3.74D-08192616.4
4.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2265 -760.3887053333 -1.49D-11 1.64D-07 3.74D-08192699.2
4.77D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2266 -760.3887053334 -3.62D-11 1.65D-07 3.74D-08192779.8
4.79D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2267 -760.3887053334 -2.31D-11 1.66D-07 3.74D-08192864.6
4.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2268 -760.3887053334 -2.84D-11 1.66D-07 3.74D-08192953.3
4.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2269 -760.3887053334 -1.85D-11 1.67D-07 3.74D-08193044.0
4.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2270 -760.3887053335 -4.14D-11 1.68D-07 3.74D-08193126.8
4.86D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2271 -760.3887053335 -2.19D-11 1.69D-07 3.74D-08193211.3
4.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2272 -760.3887053335 -2.73D-11 1.70D-07 3.74D-08193297.3
4.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2273 -760.3887053336 -2.79D-11 1.70D-07 3.74D-08193379.9
4.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2274 -760.3887053336 -3.08D-11 1.71D-07 3.74D-08193466.8
4.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2275 -760.3887053336 -2.63D-11 1.72D-07 3.74D-08193553.7
4.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2276 -760.3887053336 -2.80D-11 1.73D-07 3.74D-08193641.8
4.97D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2277 -760.3887053337 -3.31D-11 1.74D-07 3.74D-08193727.5
4.99D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2278 -760.3887053337 -2.69D-11 1.75D-07 3.74D-08193809.2
5.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2279 -760.3887053337 -3.34D-11 1.75D-07 3.74D-08193895.0
5.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2280 -760.3887053338 -2.72D-11 1.76D-07 3.74D-08193981.3
5.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2281 -760.3887053338 -2.84D-11 1.77D-07 3.74D-08194064.1
5.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2282 -760.3887053338 -3.32D-11 1.78D-07 3.74D-08194149.0
5.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2283 -760.3887053339 -3.31D-11 1.79D-07 3.74D-08194234.9
5.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2284 -760.3887053339 -3.23D-11 1.80D-07 3.74D-08194317.1
5.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2285 -760.3887053339 -2.97D-11 1.81D-07 3.74D-08194400.6
5.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2286 -760.3887053339 -2.86D-11 1.81D-07 3.74D-08194487.1
5.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2287 -760.3887053340 -4.01D-11 1.82D-07 3.74D-08194570.6
5.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2288 -760.3887053340 -2.89D-11 1.83D-07 3.74D-08194653.1
5.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2289 -760.3887053341 -3.19D-11 1.84D-07 3.74D-08194740.8
5.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2290 -760.3887053341 -3.30D-11 1.85D-07 3.74D-08194826.3
5.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2291 -760.3887053341 -3.35D-11 1.86D-07 3.74D-08194911.3
5.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2292 -760.3887053342 -3.56D-11 1.87D-07 3.74D-08194999.6
5.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2293 -760.3887053342 -3.55D-11 1.88D-07 3.74D-08195088.9
5.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2294 -760.3887053342 -3.35D-11 1.88D-07 3.74D-08195174.0
5.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2295 -760.3887053343 -3.19D-11 1.89D-07 3.74D-08195260.8
5.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2296 -760.3887053343 -3.19D-11 1.90D-07 3.74D-08195350.2
5.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2297 -760.3887053343 -4.37D-11 1.91D-07 3.74D-08195436.7
5.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2298 -760.3887053344 -3.16D-11 1.92D-07 3.74D-08195517.4
5.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2299 -760.3887053344 -4.07D-11 1.93D-07 3.74D-08195604.1
5.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2300 -760.3887053344 -3.13D-11 1.94D-07 3.74D-08195692.6
5.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2301 -760.3887053345 -4.08D-11 1.95D-07 3.74D-08195777.1
5.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2302 -760.3887053345 -3.12D-11 1.96D-07 3.74D-08195861.9
5.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2303 -760.3887053345 -4.06D-11 1.97D-07 3.74D-08195955.6
5.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2304 -760.3887053346 -3.41D-11 1.98D-07 3.74D-08196037.2
5.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2305 -760.3887053346 -3.88D-11 1.99D-07 3.74D-08196123.2
5.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2306 -760.3887053347 -4.06D-11 2.00D-07 3.74D-08196205.1
5.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2307 -760.3887053347 -3.87D-11 2.01D-07 3.74D-08196287.1
5.62D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2308 -760.3887053347 -3.60D-11 2.02D-07 3.74D-08196369.9
5.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2309 -760.3887053348 -4.22D-11 2.03D-07 3.74D-08196452.2
5.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2310 -760.3887053348 -4.33D-11 2.04D-07 3.74D-08196532.5
5.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2311 -760.3887053349 -4.18D-11 2.05D-07 3.74D-08196620.8
5.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2312 -760.3887053349 -4.01D-11 2.06D-07 3.74D-08196696.6
5.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2313 -760.3887053349 -3.97D-11 2.07D-07 3.74D-08196773.6
5.76D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2314 -760.3887053350 -4.09D-11 2.08D-07 3.74D-08196855.8
5.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2315 -760.3887053350 -4.05D-11 2.09D-07 3.74D-08196938.1
5.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2316 -760.3887053351 -4.76D-11 2.10D-07 3.74D-08197020.0
5.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2317 -760.3887053351 -3.83D-11 2.11D-07 3.74D-08197102.5
5.85D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2318 -760.3887053352 -4.57D-11 2.12D-07 3.74D-08197190.8
5.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2319 -760.3887053352 -4.45D-11 2.13D-07 3.74D-08197278.3
5.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2320 -760.3887053352 -4.57D-11 2.14D-07 3.74D-08197361.3
5.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2321 -760.3887053353 -4.10D-11 2.15D-07 3.74D-08197446.3
5.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2322 -760.3887053353 -5.01D-11 2.16D-07 3.74D-08197534.4
5.97D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2323 -760.3887053354 -4.97D-11 2.17D-07 3.74D-08197618.3
6.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2324 -760.3887053354 -4.27D-11 2.18D-07 3.74D-08197700.8
6.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2325 -760.3887053355 -4.98D-11 2.19D-07 3.74D-08197785.8
6.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2326 -760.3887053355 -4.29D-11 2.20D-07 3.74D-08197871.6
6.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2327 -760.3887053356 -5.10D-11 2.21D-07 3.74D-08197956.4
6.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2328 -760.3887053356 -4.42D-11 2.23D-07 3.74D-08198040.0
6.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2329 -760.3887053357 -5.22D-11 2.24D-07 3.74D-08198126.0
6.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2330 -760.3887053357 -4.74D-11 2.25D-07 3.74D-08198213.0
6.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2331 -760.3887053358 -4.63D-11 2.26D-07 3.74D-08198296.8
6.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2332 -760.3887053358 -5.08D-11 2.27D-07 3.74D-08198379.0
6.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2333 -760.3887053359 -5.76D-11 2.28D-07 3.74D-08198465.8
6.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2334 -760.3887053359 -5.16D-11 2.29D-07 3.74D-08198551.7
6.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2335 -760.3887053360 -5.04D-11 2.30D-07 3.74D-08198638.8
6.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2336 -760.3887053360 -4.80D-11 2.32D-07 3.74D-08198723.6
6.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2337 -760.3887053361 -5.78D-11 2.33D-07 3.74D-08198803.7
6.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2338 -760.3887053361 -4.97D-11 2.34D-07 3.74D-08198888.0
6.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2339 -760.3887053362 -5.53D-11 2.35D-07 3.74D-08198971.7
6.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2340 -760.3887053362 -5.25D-11 2.36D-07 3.74D-08199049.4
6.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2341 -760.3887053363 -5.67D-11 2.37D-07 3.74D-08199135.4
6.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2342 -760.3887053363 -4.93D-11 2.39D-07 3.74D-08199223.2
6.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2343 -760.3887053364 -5.72D-11 2.40D-07 3.74D-08199306.7
6.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2344 -760.3887053365 -5.88D-11 2.41D-07 3.74D-08199394.3
6.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2345 -760.3887053365 -5.96D-11 2.42D-07 3.74D-08199478.7
6.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2346 -760.3887053366 -5.96D-11 2.43D-07 3.74D-08199565.5
6.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2347 -760.3887053366 -5.91D-11 2.45D-07 3.74D-08199648.7
6.63D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2348 -760.3887053367 -5.25D-11 2.46D-07 3.74D-08199733.0
6.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2349 -760.3887053367 -6.20D-11 2.47D-07 3.74D-08199821.0
6.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2350 -760.3887053368 -6.37D-11 2.48D-07 3.74D-08199903.4
6.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2351 -760.3887053369 -6.43D-11 2.50D-07 3.74D-08199988.2
6.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2352 -760.3887053369 -5.16D-11 2.51D-07 3.74D-08200076.1
6.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2353 -760.3887053370 -6.76D-11 2.52D-07 3.74D-08200158.6
6.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2354 -760.3887053371 -6.10D-11 2.53D-07 3.74D-08200244.4
6.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2355 -760.3887053371 -6.40D-11 2.55D-07 3.74D-08200328.9
6.86D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2356 -760.3887049515 3.86D-07 4.84D-05 3.74D-08200412.5
1.30D-06 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2357 -760.3887055684 -6.17D-07 8.47D-07 3.74D-08200498.4
2.38D-08 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2358 -760.3887053747 1.94D-07 8.27D-07 3.74D-08200582.9
2.20D-08 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2359 -760.3887053918 -1.71D-08 1.11D-07 3.74D-08200665.4
2.52D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2360 -760.3887053437 4.82D-08 3.35D-08 3.74D-08200751.4
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2361 -760.3887053592 -1.56D-08 5.67D-08 3.74D-08200837.4
2.41D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2362 -760.3887053170 4.22D-08 6.01D-08 3.74D-08200920.5
2.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2363 -760.3887053361 -1.91D-08 7.55D-08 3.74D-08201004.9
3.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2364 -760.3887053473 -1.12D-08 9.72D-08 3.74D-08201088.7
4.26D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2365 -760.3887053096 3.78D-08 7.20D-08 3.74D-08201174.1
3.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2366 -760.3887053210 -1.15D-08 1.58D-07 3.74D-08201258.6
6.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2367 -760.3887053557 -3.47D-08 5.62D-08 3.74D-08201341.2
2.43D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2368 -760.3887053170 3.87D-08 6.31D-08 3.74D-08201428.3
2.75D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2369 -760.3887053280 -1.10D-08 1.48D-07 3.74D-08201514.9
6.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2370 -760.3887053511 -2.31D-08 4.61D-08 3.74D-08201597.1
2.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2371 -760.3887053352 1.58D-08 2.77D-08 3.74D-08201682.0
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2372 -760.3887053388 -3.59D-09 4.69D-08 3.74D-08201765.1
2.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2373 -760.3887053274 1.14D-08 4.13D-08 3.74D-08201850.6
1.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2374 -760.3887053370 -9.54D-09 5.60D-08 3.74D-08201932.2
2.50D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2375 -760.3887053319 5.09D-09 1.52D-08 3.74D-08202015.9
6.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2376 -760.3887053337 -1.85D-09 4.99D-08 3.74D-08202099.0
2.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2377 -760.3887053305 3.26D-09 1.88D-08 3.74D-08202183.2
8.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2378 -760.3887053324 -1.93D-09 5.62D-08 3.74D-08202265.5
2.50D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2379 -760.3887053311 1.26D-09 1.07D-08 3.74D-08202346.8
4.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2380 -760.3887053319 -7.54D-10 5.63D-08 3.74D-08202430.8
2.48D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2381 -760.3887053308 1.12D-09 3.47D-08 3.74D-08202514.5
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2382 -760.3887053311 -3.06D-10 5.12D-08 3.74D-08202599.5
2.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2383 -760.3887053311 -4.04D-11 2.06D-08 3.74D-08202683.0
9.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2384 -760.3887053313 -1.53D-10 4.73D-08 3.74D-08202765.7
2.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2385 -760.3887053309 3.22D-10 1.95D-08 3.74D-08202846.9
8.57D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2386 -760.3887053307 2.09D-10 5.66D-08 3.74D-08202927.9
2.52D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2387 -760.3887053310 -2.35D-10 1.06D-08 3.74D-08203011.7
4.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2388 -760.3887053311 -1.38D-10 5.67D-08 3.74D-08203093.2
2.50D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2389 -760.3887053310 7.38D-11 3.46D-08 3.74D-08203177.0
1.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2390 -760.3887053306 4.66D-10 5.17D-08 3.74D-08203261.3
2.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2391 -760.3887053310 -4.58D-10 2.06D-08 3.74D-08203345.2
9.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2392 -760.3887053311 -3.52D-11 4.72D-08 3.74D-08203429.1
2.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2393 -760.3887053310 7.23D-11 1.73D-08 3.74D-08203511.5
7.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2394 -760.3887053306 3.99D-10 5.70D-08 3.74D-08203590.5
2.53D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2395 -760.3887053310 -3.76D-10 9.43D-09 3.74D-08203675.6
4.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2396 -760.3887053310 -7.08D-11 5.71D-08 3.74D-08203759.3
2.51D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2397 -760.3887053311 -3.14D-11 3.11D-08 3.74D-08203840.5
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2398 -760.3887053305 5.33D-10 5.72D-08 3.74D-08203921.1
2.55D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2399 -760.3887053310 -4.71D-10 1.48D-08 3.74D-08204006.7
6.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2400 -760.3887053310 -1.53D-11 5.73D-08 3.74D-08204088.5
2.52D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2401 -760.3887053311 -1.19D-10 5.33D-08 3.74D-08204168.5
2.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2402 -760.3887053305 6.69D-10 4.88D-08 3.74D-08204252.5
2.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2403 -760.3887053311 -5.88D-10 2.60D-08 3.74D-08204338.0
1.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2404 -760.3887053310 3.08D-11 4.79D-08 3.74D-08204416.5
2.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2405 -760.3887053311 -2.92D-11 3.29D-08 3.74D-08204499.7
1.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2406 -760.3887053306 5.07D-10 5.75D-08 3.74D-08204582.4
2.57D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2407 -760.3887053310 -4.44D-10 1.41D-08 3.74D-08204666.4
6.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2408 -760.3887053310 -3.65D-11 5.76D-08 3.74D-08204746.7
2.53D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2409 -760.3887053311 -1.03D-10 4.94D-08 3.74D-08204827.1
2.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2410 -760.3887053305 6.48D-10 4.90D-08 3.74D-08204906.3
2.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2411 -760.3887053311 -5.68D-10 2.56D-08 3.74D-08204986.7
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2412 -760.3887053310 1.30D-11 4.85D-08 3.74D-08205066.1
2.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2413 -760.3887053311 -1.89D-11 3.29D-08 3.74D-08205148.2
1.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2414 -760.3887053305 5.19D-10 5.79D-08 3.74D-08205229.6
2.58D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2415 -760.3887053310 -4.69D-10 1.45D-08 3.74D-08205315.6
6.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2416 -760.3887053310 -2.25D-11 5.80D-08 3.74D-08205398.9
2.55D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2417 -760.3887053312 -1.22D-10 5.12D-08 3.74D-08205485.9
2.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2418 -760.3887053305 6.75D-10 4.97D-08 3.74D-08205567.7
2.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2419 -760.3887053311 -5.86D-10 2.56D-08 3.74D-08205650.0
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2420 -760.3887053311 1.60D-11 4.87D-08 3.74D-08205731.8
2.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2421 -760.3887053311 -3.17D-11 3.21D-08 3.74D-08205813.6
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2422 -760.3887053306 5.24D-10 5.82D-08 3.74D-08205895.5
2.60D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2423 -760.3887053310 -4.60D-10 1.42D-08 3.74D-08205977.3
6.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2424 -760.3887053310 -2.75D-11 5.84D-08 3.74D-08206067.0
2.56D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2425 -760.3887053312 -1.16D-10 5.00D-08 3.74D-08206148.8
2.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2426 -760.3887053305 6.64D-10 4.99D-08 3.74D-08206229.5
2.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2427 -760.3887053311 -5.82D-10 2.58D-08 3.74D-08206315.5
1.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2428 -760.3887053311 1.34D-11 4.91D-08 3.74D-08206404.5
2.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2429 -760.3887053311 -2.33D-11 3.23D-08 3.74D-08206486.3
1.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2430 -760.3887053306 5.24D-10 5.86D-08 3.74D-08206567.0
2.61D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2431 -760.3887053310 -4.56D-10 1.41D-08 3.74D-08206648.9
6.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2432 -760.3887053311 -3.51D-11 5.87D-08 3.74D-08206729.1
2.58D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2433 -760.3887053312 -1.15D-10 4.82D-08 3.74D-08206811.0
2.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2434 -760.3887053305 6.59D-10 5.06D-08 3.74D-08206892.0
2.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2435 -760.3887053311 -5.76D-10 2.53D-08 3.74D-08206970.2
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2436 -760.3887053311 1.74D-11 4.90D-08 3.74D-08207051.2
2.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2437 -760.3887053311 -1.86D-11 2.83D-08 3.74D-08207130.4
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2438 -760.3887053306 5.06D-10 5.90D-08 3.74D-08207217.3
2.63D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2439 -760.3887053310 -4.45D-10 1.31D-08 3.74D-08207303.1
5.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2440 -760.3887053311 -4.62D-11 5.91D-08 3.74D-08207382.7
2.60D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2441 -760.3887053312 -8.23D-11 4.35D-08 3.74D-08207465.3
1.91D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2442 -760.3887053305 6.29D-10 5.19D-08 3.74D-08207547.0
2.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2443 -760.3887053311 -5.56D-10 2.42D-08 3.74D-08207631.9
1.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2444 -760.3887053311 -1.08D-11 4.93D-08 3.74D-08207714.3
2.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2445 -760.3887053311 1.07D-11 2.50D-08 3.74D-08207802.0
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2446 -760.3887053306 4.89D-10 5.94D-08 3.74D-08207885.8
2.64D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2447 -760.3887053310 -4.47D-10 1.21D-08 3.74D-08207966.9
5.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2448 -760.3887053311 -4.45D-11 5.95D-08 3.74D-08208051.5
2.62D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2449 -760.3887053312 -6.81D-11 3.96D-08 3.74D-08208134.0
1.74D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2450 -760.3887053306 6.08D-10 5.28D-08 3.74D-08208208.3
2.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2451 -760.3887053311 -5.53D-10 2.33D-08 3.74D-08208290.0
1.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2452 -760.3887053311 -1.71D-11 4.92D-08 3.74D-08208374.2
2.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2453 -760.3887053311 3.42D-11 1.92D-08 3.74D-08208458.8
8.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2454 -760.3887053306 4.58D-10 5.98D-08 3.74D-08208540.4
2.65D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2455 -760.3887053311 -4.21D-10 9.93D-09 3.74D-08208623.0
4.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2456 -760.3887053311 -7.22D-11 5.99D-08 3.74D-08208709.0
2.63D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2457 -760.3887053311 -2.47D-11 3.25D-08 3.74D-08208790.7
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2458 -760.3887053306 5.65D-10 5.48D-08 3.74D-08208873.3
2.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2459 -760.3887053311 -5.13D-10 2.08D-08 3.74D-08208956.1
9.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2460 -760.3887053311 -4.35D-11 4.95D-08 3.74D-08209039.6
2.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2461 -760.3887053311 5.80D-11 1.44D-08 3.74D-08209122.3
6.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2462 -760.3887053307 4.19D-10 6.02D-08 3.74D-08209205.3
2.67D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2463 -760.3887053311 -3.94D-10 7.96D-09 3.74D-08209284.2
3.52D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2464 -760.3887053311 -8.62D-11 6.04D-08 3.74D-08209365.9
2.66D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2465 -760.3887053311 -3.52D-12 2.65D-08 3.74D-08209446.4
1.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2466 -760.3887053306 5.32D-10 6.04D-08 3.74D-08209528.3
2.69D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2467 -760.3887053311 -4.65D-10 1.38D-08 3.74D-08209612.9
6.12D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2468 -760.3887053311 -4.21D-11 6.06D-08 3.74D-08209697.2
2.66D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2469 -760.3887053312 -9.39D-11 4.60D-08 3.74D-08209780.2
2.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2470 -760.3887053306 6.50D-10 5.23D-08 3.74D-08209862.5
2.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2471 -760.3887053311 -5.80D-10 2.56D-08 3.74D-08209947.1
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2472 -760.3887053311 7.16D-12 5.07D-08 3.74D-08210028.3
2.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2473 -760.3887053311 -8.64D-12 2.77D-08 3.74D-08210112.0
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2474 -760.3887053306 5.12D-10 6.08D-08 3.74D-08210193.9
2.71D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2475 -760.3887053311 -4.62D-10 1.31D-08 3.74D-08210285.4
5.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2476 -760.3887053311 -4.63D-11 6.10D-08 3.74D-08210367.7
2.68D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2477 -760.3887053312 -7.47D-11 4.24D-08 3.74D-08210450.8
1.86D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2478 -760.3887053306 6.37D-10 5.36D-08 3.74D-08210531.1
2.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2479 -760.3887053311 -5.60D-10 2.44D-08 3.74D-08210616.2
1.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2480 -760.3887053312 -1.52D-11 5.09D-08 3.74D-08210697.2
2.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2481 -760.3887053311 9.55D-12 2.41D-08 3.74D-08210785.1
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2482 -760.3887053307 4.94D-10 6.12D-08 3.74D-08210869.0
2.72D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2483 -760.3887053311 -4.41D-10 1.21D-08 3.74D-08210951.5
5.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2484 -760.3887053312 -6.68D-11 6.14D-08 3.74D-08211036.5
2.70D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2485 -760.3887053312 -5.85D-11 3.89D-08 3.74D-08211120.2
1.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2486 -760.3887053306 6.24D-10 5.44D-08 3.74D-08211202.6
2.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2487 -760.3887053312 -5.58D-10 2.37D-08 3.74D-08211289.2
1.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2488 -760.3887053312 -1.92D-11 5.08D-08 3.74D-08211373.0
2.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2489 -760.3887053311 3.46D-11 1.95D-08 3.74D-08211455.2
8.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2490 -760.3887053307 4.70D-10 6.17D-08 3.74D-08211537.7
2.74D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2491 -760.3887053311 -4.35D-10 1.01D-08 3.74D-08211623.4
4.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2492 -760.3887053312 -8.21D-11 6.18D-08 3.74D-08211705.6
2.72D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2493 -760.3887053312 -2.58D-11 3.20D-08 3.74D-08211792.2
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2494 -760.3887053306 5.85D-10 5.55D-08 3.74D-08211874.6
2.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2495 -760.3887053312 -5.29D-10 2.18D-08 3.74D-08211960.3
9.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2496 -760.3887053312 -4.22D-11 5.10D-08 3.74D-08212040.1
2.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2497 -760.3887053311 6.08D-11 1.36D-08 3.74D-08212130.9
5.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2498 -760.3887053307 4.44D-10 6.21D-08 3.74D-08212212.1
2.75D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2499 -760.3887053311 -4.16D-10 7.19D-09 3.74D-08212294.7
3.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2500 -760.3887053312 -9.62D-11 6.23D-08 3.74D-08212379.7
2.74D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2501 -760.3887053312 6.03D-12 2.45D-08 3.74D-08212464.0
1.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2502 -760.3887053307 5.40D-10 6.24D-08 3.74D-08212546.0
2.77D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2503 -760.3887053311 -4.78D-10 1.32D-08 3.74D-08212632.9
5.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2504 -760.3887053312 -5.24D-11 6.25D-08 3.74D-08212718.4
2.74D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2505 -760.3887053313 -8.42D-11 4.30D-08 3.74D-08212804.1
1.89D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2506 -760.3887053306 6.64D-10 5.48D-08 3.74D-08212890.3
2.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2507 -760.3887053312 -5.88D-10 2.51D-08 3.74D-08212974.8
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2508 -760.3887053312 -4.55D-12 5.20D-08 3.74D-08213063.2
2.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2509 -760.3887053312 1.44D-11 2.36D-08 3.74D-08213149.6
1.03D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2510 -760.3887053307 5.01D-10 6.28D-08 3.74D-08213234.5
2.79D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2511 -760.3887053311 -4.57D-10 1.19D-08 3.74D-08213318.4
5.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2512 -760.3887053312 -5.75D-11 6.30D-08 3.74D-08213407.1
2.76D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2513 -760.3887053313 -6.73D-11 3.84D-08 3.74D-08213496.1
1.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2514 -760.3887053306 6.32D-10 5.55D-08 3.74D-08213588.1
2.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2515 -760.3887053312 -5.67D-10 2.42D-08 3.74D-08213675.0
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2516 -760.3887053312 -2.02D-11 5.21D-08 3.74D-08213759.6
2.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2517 -760.3887053312 3.22D-11 1.89D-08 3.74D-08213844.0
8.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2518 -760.3887053307 4.92D-10 6.33D-08 3.74D-08213930.0
2.80D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2519 -760.3887053311 -4.47D-10 9.61D-09 3.74D-08214013.0
4.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2520 -760.3887053312 -8.36D-11 6.34D-08 3.74D-08214100.4
2.78D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2521 -760.3887053313 -2.58D-11 3.08D-08 3.74D-08214186.4
1.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2522 -760.3887053307 5.86D-10 6.35D-08 3.74D-08214269.9
2.83D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2523 -760.3887053312 -5.14D-10 1.53D-08 3.74D-08214357.2
6.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2524 -760.3887053312 -2.85D-11 6.36D-08 3.74D-08214437.5
2.79D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2525 -760.3887053313 -1.22D-10 5.13D-08 3.74D-08214518.4
2.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2526 -760.3887053306 7.20D-10 5.46D-08 3.74D-08214607.6
2.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2527 -760.3887053312 -6.34D-10 2.74D-08 3.74D-08214694.2
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2528 -760.3887053312 1.40D-11 5.35D-08 3.74D-08214777.3
2.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2529 -760.3887053313 -2.66D-11 3.18D-08 3.74D-08214860.6
1.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2530 -760.3887053307 5.75D-10 6.39D-08 3.74D-08214944.0
2.84D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2531 -760.3887053312 -5.00D-10 1.46D-08 3.74D-08215035.7
6.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2532 -760.3887053312 -3.08D-11 6.41D-08 3.74D-08215123.2
2.81D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2533 -760.3887053313 -1.21D-10 4.85D-08 3.74D-08215206.9
2.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2534 -760.3887053306 7.07D-10 5.56D-08 3.74D-08215294.9
2.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2535 -760.3887053313 -6.22D-10 2.68D-08 3.74D-08215378.8
1.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2536 -760.3887053312 5.46D-12 5.35D-08 3.74D-08215465.0
2.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2537 -760.3887053312 -4.55D-12 2.77D-08 3.74D-08215548.0
1.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2538 -760.3887053307 5.37D-10 6.43D-08 3.74D-08215633.1
2.86D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2539 -760.3887053312 -4.80D-10 1.30D-08 3.74D-08215716.8
5.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2540 -760.3887053312 -5.09D-11 6.45D-08 3.74D-08215804.1
2.83D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2541 -760.3887053313 -8.07D-11 4.11D-08 3.74D-08215891.0
1.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2542 -760.3887053307 6.71D-10 5.68D-08 3.74D-08215973.5
2.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2543 -760.3887053312 -5.92D-10 2.52D-08 3.74D-08216062.1
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2544 -760.3887053313 -2.11D-11 5.35D-08 3.74D-08216146.6
2.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2545 -760.3887053312 2.21D-11 2.12D-08 3.74D-08216229.0
9.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2546 -760.3887053307 5.10D-10 6.48D-08 3.74D-08216313.7
2.87D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2547 -760.3887053312 -4.64D-10 1.07D-08 3.74D-08216400.6
4.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2548 -760.3887053313 -7.09D-11 6.49D-08 3.74D-08216482.5
2.85D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2549 -760.3887053313 -4.02D-11 3.37D-08 3.74D-08216565.1
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2550 -760.3887053307 6.21D-10 5.90D-08 3.74D-08216646.2
2.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2551 -760.3887053313 -5.64D-10 2.22D-08 3.74D-08216730.3
9.86D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2552 -760.3887053313 -4.14D-11 5.36D-08 3.74D-08216824.2
2.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2553 -760.3887053312 6.95D-11 1.34D-08 3.74D-08216913.7
5.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2554 -760.3887053308 4.59D-10 6.53D-08 3.74D-08216997.0
2.89D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2555 -760.3887053312 -4.29D-10 7.13D-09 3.74D-08217083.3
3.14D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2556 -760.3887053313 -1.08D-10 6.54D-08 3.74D-08217172.9
2.87D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2557 -760.3887053313 8.07D-12 2.48D-08 3.74D-08217265.1
1.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2558 -760.3887053307 5.62D-10 6.55D-08 3.74D-08217354.3
2.91D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2559 -760.3887053312 -4.95D-10 1.33D-08 3.74D-08217438.6
5.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2560 -760.3887053313 -5.59D-11 6.57D-08 3.74D-08217519.8
2.88D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2561 -760.3887053314 -7.55D-11 4.17D-08 3.74D-08217609.1
1.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2562 -760.3887053307 6.75D-10 5.74D-08 3.74D-08217683.4
2.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2563 -760.3887053313 -6.06D-10 2.57D-08 3.74D-08217775.4
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2564 -760.3887053313 -1.33D-11 5.44D-08 3.74D-08217862.8
2.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2565 -760.3887053313 2.36D-11 2.10D-08 3.74D-08217948.8
9.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2566 -760.3887053308 5.20D-10 6.60D-08 3.74D-08218030.9
2.92D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2567 -760.3887053312 -4.70D-10 1.07D-08 3.74D-08218113.7
4.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2568 -760.3887053313 -7.91D-11 6.61D-08 3.74D-08218198.6
2.90D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2569 -760.3887053313 -3.66D-11 3.36D-08 3.74D-08218283.7
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2570 -760.3887053307 6.30D-10 5.91D-08 3.74D-08218373.3
2.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2571 -760.3887053313 -5.67D-10 2.34D-08 3.74D-08218454.4
1.04D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2572 -760.3887053313 -5.41D-11 5.42D-08 3.74D-08218535.6
2.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2573 -760.3887053313 7.25D-11 1.36D-08 3.74D-08218620.7
5.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2574 -760.3887053308 4.76D-10 6.65D-08 3.74D-08218703.9
2.94D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2575 -760.3887053312 -4.48D-10 7.20D-09 3.74D-08218795.2
3.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2576 -760.3887053313 -1.03D-10 6.66D-08 3.74D-08218877.7
2.92D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2577 -760.3887053313 3.30D-12 2.45D-08 3.74D-08218965.6
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2578 -760.3887053308 5.71D-10 6.67D-08 3.74D-08219047.8
2.96D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2579 -760.3887053313 -4.99D-10 1.33D-08 3.74D-08219136.1
5.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2580 -760.3887053313 -5.46D-11 6.69D-08 3.74D-08219225.3
2.93D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2581 -760.3887053314 -8.61D-11 4.20D-08 3.74D-08219309.2
1.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2582 -760.3887053307 6.91D-10 5.88D-08 3.74D-08219401.7
2.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2583 -760.3887053313 -6.18D-10 2.59D-08 3.74D-08219486.7
1.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2584 -760.3887053314 -2.32D-11 5.56D-08 3.74D-08219575.8
2.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2585 -760.3887053313 3.41D-11 2.21D-08 3.74D-08219659.7
9.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2586 -760.3887053308 5.27D-10 6.72D-08 3.74D-08219748.3
2.98D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2587 -760.3887053313 -4.79D-10 1.12D-08 3.74D-08219837.0
4.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2588 -760.3887053313 -7.66D-11 6.74D-08 3.74D-08219924.4
2.95D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2589 -760.3887053314 -4.41D-11 3.49D-08 3.74D-08220011.0
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2590 -760.3887053307 6.48D-10 5.98D-08 3.74D-08220093.8
2.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2591 -760.3887053313 -5.79D-10 2.43D-08 3.74D-08220180.9
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2592 -760.3887053314 -4.74D-11 5.57D-08 3.74D-08220264.1
2.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2593 -760.3887053313 5.43D-11 1.64D-08 3.74D-08220353.0
7.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2594 -760.3887053308 5.05D-10 6.77D-08 3.74D-08220438.4
2.99D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2595 -760.3887053313 -4.65D-10 8.86D-09 3.74D-08220521.5
3.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2596 -760.3887053314 -9.64D-11 6.79D-08 3.74D-08220603.8
2.98D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2597 -760.3887053314 -1.25D-11 2.88D-08 3.74D-08220689.0
1.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2598 -760.3887053308 6.06D-10 6.80D-08 3.74D-08220774.7
3.02D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2599 -760.3887053313 -5.29D-10 1.47D-08 3.74D-08220859.7
6.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2600 -760.3887053314 -4.33D-11 6.81D-08 3.74D-08220942.2
2.98D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2601 -760.3887053315 -1.08D-10 4.69D-08 3.74D-08221030.6
2.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2602 -760.3887053307 7.36D-10 5.91D-08 3.74D-08221111.9
2.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2603 -760.3887053314 -6.47D-10 2.78D-08 3.74D-08221196.3
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2604 -760.3887053314 -6.14D-12 5.70D-08 3.74D-08221278.6
2.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2605 -760.3887053314 -2.73D-12 2.81D-08 3.74D-08221360.0
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2606 -760.3887053308 5.93D-10 6.84D-08 3.74D-08221443.6
3.03D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2607 -760.3887053313 -5.34D-10 1.35D-08 3.74D-08221528.0
5.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2608 -760.3887053314 -5.33D-11 6.86D-08 3.74D-08221613.3
3.00D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2609 -760.3887053315 -8.70D-11 4.21D-08 3.74D-08221703.7
1.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2610 -760.3887053308 7.11D-10 5.95D-08 3.74D-08221788.2
2.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2611 -760.3887053314 -6.29D-10 2.70D-08 3.74D-08221873.8
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2612 -760.3887053314 -1.80D-11 5.68D-08 3.74D-08221960.3
2.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2613 -760.3887053314 3.31D-11 2.17D-08 3.74D-08222043.1
9.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2614 -760.3887053308 5.36D-10 6.89D-08 3.74D-08222127.1
3.05D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2615 -760.3887053313 -4.95D-10 1.09D-08 3.74D-08222215.3
4.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2616 -760.3887053314 -8.34D-11 6.91D-08 3.74D-08222302.9
3.03D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2617 -760.3887053314 -3.47D-11 3.38D-08 3.74D-08222384.9
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2618 -760.3887053308 6.57D-10 6.20D-08 3.74D-08222467.4
2.77D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2619 -760.3887053314 -5.92D-10 2.38D-08 3.74D-08222554.5
1.05D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2620 -760.3887053314 -5.63D-11 5.70D-08 3.74D-08222638.5
2.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2621 -760.3887053314 6.54D-11 1.38D-08 3.74D-08222724.6
6.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2622 -760.3887053309 5.02D-10 6.95D-08 3.74D-08222811.4
3.06D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2623 -760.3887053313 -4.60D-10 7.20D-09 3.74D-08222897.7
3.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2624 -760.3887053314 -1.11D-10 6.96D-08 3.74D-08222979.9
3.05D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2625 -760.3887053314 1.17D-11 2.50D-08 3.74D-08223063.5
1.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2626 -760.3887053308 5.99D-10 6.97D-08 3.74D-08223146.5
3.09D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2627 -760.3887053314 -5.37D-10 1.35D-08 3.74D-08223233.4
5.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2628 -760.3887053314 -5.16D-11 6.99D-08 3.74D-08223316.0
3.06D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2629 -760.3887053315 -9.06D-11 4.21D-08 3.74D-08223402.7
1.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2630 -760.3887053308 7.20D-10 6.08D-08 3.74D-08223486.2
2.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2631 -760.3887053314 -6.46D-10 2.73D-08 3.74D-08223571.8
1.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2632 -760.3887053314 -1.64D-11 5.79D-08 3.74D-08223652.2
2.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2633 -760.3887053314 2.73D-11 2.23D-08 3.74D-08223733.4
9.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2634 -760.3887053309 5.68D-10 7.02D-08 3.74D-08223819.8
3.10D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2635 -760.3887053314 -5.15D-10 1.13D-08 3.74D-08223899.4
4.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2636 -760.3887053315 -8.36D-11 7.04D-08 3.74D-08223987.7
3.08D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2637 -760.3887053315 -3.83D-11 3.50D-08 3.74D-08224074.8
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2638 -760.3887053308 6.80D-10 6.25D-08 3.74D-08224161.1
2.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2639 -760.3887053314 -6.13D-10 2.50D-08 3.74D-08224249.3
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2640 -760.3887053315 -5.14D-11 5.80D-08 3.74D-08224335.0
2.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2641 -760.3887053314 6.53D-11 1.46D-08 3.74D-08224420.3
6.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2642 -760.3887053309 5.15D-10 7.08D-08 3.74D-08224507.7
3.12D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2643 -760.3887053314 -4.77D-10 7.54D-09 3.74D-08224588.9
3.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2644 -760.3887053315 -1.10D-10 7.10D-08 3.74D-08224675.1
3.11D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2645 -760.3887053315 5.68D-12 2.58D-08 3.74D-08224763.6
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2646 -760.3887053309 6.19D-10 7.11D-08 3.74D-08224850.7
3.14D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2647 -760.3887053314 -5.43D-10 1.37D-08 3.74D-08224937.0
6.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2648 -760.3887053315 -6.70D-11 7.12D-08 3.74D-08225024.9
3.11D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2649 -760.3887053316 -8.74D-11 4.28D-08 3.74D-08225109.4
1.87D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2650 -760.3887053308 7.47D-10 6.24D-08 3.74D-08225195.8
2.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2651 -760.3887053315 -6.60D-10 2.75D-08 3.74D-08225272.2
1.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2652 -760.3887053315 -2.02D-11 5.93D-08 3.74D-08225352.6
2.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2653 -760.3887053315 2.36D-11 2.27D-08 3.74D-08225438.5
9.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2654 -760.3887053309 5.70D-10 7.16D-08 3.74D-08225523.3
3.16D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2655 -760.3887053314 -5.11D-10 1.15D-08 3.74D-08225603.8
5.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2656 -760.3887053315 -8.29D-11 7.18D-08 3.74D-08225679.8
3.14D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2657 -760.3887053315 -4.93D-11 3.57D-08 3.74D-08225764.7
1.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2658 -760.3887053308 6.94D-10 6.37D-08 3.74D-08225849.5
2.85D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2659 -760.3887053315 -6.23D-10 2.54D-08 3.74D-08225930.0
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2660 -760.3887053315 -4.83D-11 5.93D-08 3.74D-08226021.3
2.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2661 -760.3887053315 6.16D-11 1.59D-08 3.74D-08226105.9
6.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2662 -760.3887053309 5.33D-10 7.21D-08 3.74D-08226190.6
3.18D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2663 -760.3887053314 -4.95D-10 8.39D-09 3.74D-08226279.1
3.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2664 -760.3887053315 -1.07D-10 7.23D-08 3.74D-08226363.9
3.16D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2665 -760.3887053315 -6.93D-12 2.79D-08 3.74D-08226444.5
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2666 -760.3887053309 6.44D-10 7.24D-08 3.74D-08226522.0
3.20D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2667 -760.3887053315 -5.65D-10 1.47D-08 3.74D-08226605.7
6.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2668 -760.3887053315 -4.98D-11 7.26D-08 3.74D-08226688.3
3.17D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2669 -760.3887053316 -1.08D-10 4.62D-08 3.74D-08226768.8
2.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2670 -760.3887053308 7.84D-10 6.30D-08 3.74D-08226852.3
2.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2671 -760.3887053315 -6.92D-10 2.88D-08 3.74D-08226936.0
1.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2672 -760.3887053315 -6.71D-12 6.04D-08 3.74D-08227021.6
2.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2673 -760.3887053315 5.91D-12 2.46D-08 3.74D-08227104.6
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2674 -760.3887053309 5.96D-10 7.29D-08 3.74D-08227186.7
3.22D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2675 -760.3887053315 -5.31D-10 1.20D-08 3.74D-08227270.7
5.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2676 -760.3887053315 -8.27D-11 7.31D-08 3.74D-08227350.9
3.19D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2677 -760.3887053316 -6.14D-11 3.70D-08 3.74D-08227437.1
1.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2678 -760.3887053309 7.22D-10 6.48D-08 3.74D-08227521.3
2.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2679 -760.3887053315 -6.42D-10 2.61D-08 3.74D-08227604.3
1.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2680 -760.3887053316 -5.15D-11 6.02D-08 3.74D-08227684.5
2.64D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2681 -760.3887053315 7.23D-11 1.53D-08 3.74D-08227768.2
6.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2682 -760.3887053310 5.38D-10 7.35D-08 3.74D-08227853.3
3.23D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2683 -760.3887053315 -4.96D-10 7.59D-09 3.74D-08227935.1
3.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2684 -760.3887053316 -1.09D-10 7.37D-08 3.74D-08228020.4
3.22D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2685 -760.3887053316 3.64D-12 2.57D-08 3.74D-08228105.2
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2686 -760.3887053309 6.39D-10 7.38D-08 3.74D-08228187.1
3.26D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2687 -760.3887053315 -5.66D-10 1.37D-08 3.74D-08228273.4
6.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2688 -760.3887053316 -7.16D-11 7.40D-08 3.74D-08228359.6
3.23D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2689 -760.3887053316 -7.37D-11 4.21D-08 3.74D-08228441.3
1.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2690 -760.3887053309 7.57D-10 6.43D-08 3.74D-08228525.5
2.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2691 -760.3887053316 -6.77D-10 2.84D-08 3.74D-08228616.3
1.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2692 -760.3887053316 -2.77D-11 6.12D-08 3.74D-08228706.5
2.68D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2693 -760.3887053315 3.24D-11 2.10D-08 3.74D-08228789.1
9.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2694 -760.3887053310 5.93D-10 7.43D-08 3.74D-08228874.4
3.27D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2695 -760.3887053315 -5.36D-10 1.06D-08 3.74D-08228958.8
4.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2696 -760.3887053316 -1.02D-10 7.45D-08 3.74D-08229047.7
3.25D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2697 -760.3887053316 -3.27D-11 3.29D-08 3.74D-08229132.7
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2698 -760.3887053309 7.06D-10 6.64D-08 3.74D-08229221.2
2.96D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2699 -760.3887053316 -6.35D-10 2.51D-08 3.74D-08229303.0
1.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2700 -760.3887053316 -6.45D-11 6.16D-08 3.74D-08229388.3
2.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2701 -760.3887053315 8.06D-11 1.35D-08 3.74D-08229467.7
5.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2702 -760.3887053310 5.37D-10 7.49D-08 3.74D-08229550.6
3.29D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2703 -760.3887053315 -5.03D-10 6.86D-09 3.74D-08229638.6
3.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2704 -760.3887053316 -1.17D-10 7.51D-08 3.74D-08229727.7
3.28D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2705 -760.3887053316 1.03D-11 2.45D-08 3.74D-08229819.4
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2706 -760.3887053310 6.40D-10 7.52D-08 3.74D-08229903.5
3.32D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2707 -760.3887053315 -5.61D-10 1.33D-08 3.74D-08229999.1
5.83D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2708 -760.3887053316 -7.73D-11 7.54D-08 3.74D-08230087.9
3.29D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2709 -760.3887053317 -7.84D-11 4.05D-08 3.74D-08230176.8
1.76D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2710 -760.3887053309 7.63D-10 6.56D-08 3.74D-08230260.6
2.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2711 -760.3887053316 -6.78D-10 2.84D-08 3.74D-08230349.1
1.25D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2712 -760.3887053316 -3.15D-11 6.19D-08 3.74D-08230428.6
2.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2713 -760.3887053316 5.33D-11 1.78D-08 3.74D-08230521.0
7.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2714 -760.3887053310 5.68D-10 7.58D-08 3.74D-08230607.1
3.33D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2715 -760.3887053315 -5.22D-10 9.00D-09 3.74D-08230694.7
3.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2716 -760.3887053316 -1.10D-10 7.60D-08 3.74D-08230780.5
3.31D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2717 -760.3887053317 -1.06D-11 2.92D-08 3.74D-08230864.8
1.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2718 -760.3887053310 6.89D-10 6.80D-08 3.74D-08230946.5
3.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2719 -760.3887053316 -6.29D-10 2.42D-08 3.74D-08231029.3
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2720 -760.3887053317 -8.08D-11 6.22D-08 3.74D-08231113.4
2.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2721 -760.3887053316 1.11D-10 8.79D-09 3.74D-08231198.9
3.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2722 -760.3887053311 5.17D-10 7.64D-08 3.74D-08231281.2
3.35D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2723 -760.3887053315 -4.84D-10 3.68D-09 3.74D-08231359.1
1.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2724 -760.3887053317 -1.63D-10 7.66D-08 3.74D-08231445.4
3.34D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2725 -760.3887053316 5.60D-11 1.89D-08 3.74D-08231531.9
8.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2726 -760.3887053310 6.16D-10 7.67D-08 3.74D-08231613.4
3.37D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2727 -760.3887053316 -5.53D-10 1.08D-08 3.74D-08231694.7
4.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2728 -760.3887053317 -8.81D-11 7.69D-08 3.74D-08231781.2
3.35D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2729 -760.3887053317 -4.25D-11 3.40D-08 3.74D-08231867.5
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2730 -760.3887053310 7.29D-10 6.88D-08 3.74D-08231947.0
3.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2731 -760.3887053316 -6.54D-10 2.57D-08 3.74D-08232028.1
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2732 -760.3887053317 -7.13D-11 6.37D-08 3.74D-08232109.0
2.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2733 -760.3887053316 8.56D-11 1.36D-08 3.74D-08232189.9
5.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2734 -760.3887053311 5.63D-10 7.73D-08 3.74D-08232276.1
3.39D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2735 -760.3887053316 -5.28D-10 6.67D-09 3.74D-08232356.4
2.92D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2736 -760.3887053317 -1.33D-10 7.75D-08 3.74D-08232440.4
3.38D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2737 -760.3887053317 3.04D-11 2.43D-08 3.74D-08232525.8
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2738 -760.3887053310 6.54D-10 7.76D-08 3.74D-08232605.9
3.42D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2739 -760.3887053316 -5.74D-10 1.32D-08 3.74D-08232692.0
5.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2740 -760.3887053317 -7.94D-11 7.78D-08 3.74D-08232771.9
3.39D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2741 -760.3887053318 -8.20D-11 4.01D-08 3.74D-08232856.6
1.74D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2742 -760.3887053310 7.83D-10 6.86D-08 3.74D-08232941.8
3.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2743 -760.3887053317 -6.93D-10 2.82D-08 3.74D-08233025.5
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2744 -760.3887053317 -5.01D-11 6.43D-08 3.74D-08233107.8
2.81D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2745 -760.3887053317 5.58D-11 1.74D-08 3.74D-08233191.3
7.56D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2746 -760.3887053311 5.97D-10 7.82D-08 3.74D-08233274.8
3.43D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2747 -760.3887053316 -5.42D-10 8.55D-09 3.74D-08233358.0
3.74D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2748 -760.3887053317 -1.16D-10 7.84D-08 3.74D-08233441.9
3.41D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2749 -760.3887053317 -1.01D-11 2.81D-08 3.74D-08233526.5
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2750 -760.3887053310 7.06D-10 7.85D-08 3.74D-08233614.7
3.46D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2751 -760.3887053317 -6.13D-10 1.46D-08 3.74D-08233698.6
6.40D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2752 -760.3887053317 -6.65D-11 7.87D-08 3.74D-08233784.1
3.42D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2753 -760.3887053318 -9.78D-11 4.37D-08 3.74D-08233869.6
1.90D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2754 -760.3887053310 8.16D-10 6.88D-08 3.74D-08233953.8
3.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2755 -760.3887053317 -7.13D-10 2.95D-08 3.74D-08234034.2
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2756 -760.3887053317 -3.55D-11 6.54D-08 3.74D-08234123.3
2.85D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2757 -760.3887053317 4.07D-11 2.14D-08 3.74D-08234205.4
9.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2758 -760.3887053311 6.22D-10 7.91D-08 3.74D-08234289.2
3.47D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2759 -760.3887053317 -5.77D-10 1.06D-08 3.74D-08234372.8
4.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2760 -760.3887053318 -9.35D-11 7.93D-08 3.74D-08234452.9
3.45D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2761 -760.3887053318 -3.92D-11 3.30D-08 3.74D-08234539.3
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2762 -760.3887053310 7.52D-10 7.06D-08 3.74D-08234626.2
3.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2763 -760.3887053317 -6.70D-10 2.64D-08 3.74D-08234713.6
1.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2764 -760.3887053318 -7.65D-11 6.51D-08 3.74D-08234793.2
2.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2765 -760.3887053317 1.00D-10 1.12D-08 3.74D-08234875.2
4.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2766 -760.3887053311 5.56D-10 7.98D-08 3.74D-08234953.1
3.49D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2767 -760.3887053317 -5.27D-10 5.07D-09 3.74D-08235033.4
2.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2768 -760.3887053318 -1.41D-10 7.99D-08 3.74D-08235111.4
3.48D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2769 -760.3887053318 2.72D-11 2.18D-08 3.74D-08235201.1
9.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2770 -760.3887053311 6.71D-10 8.01D-08 3.74D-08235285.4
3.51D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2771 -760.3887053317 -5.88D-10 1.20D-08 3.74D-08235367.6
5.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2772 -760.3887053318 -9.12D-11 8.03D-08 3.74D-08235450.4
3.49D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2773 -760.3887053318 -5.71D-11 3.66D-08 3.74D-08235537.0
1.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2774 -760.3887053311 7.84D-10 7.09D-08 3.74D-08235619.3
3.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2775 -760.3887053318 -7.07D-10 2.79D-08 3.74D-08235704.6
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2776 -760.3887053318 -5.55D-11 6.60D-08 3.74D-08235790.0
2.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2777 -760.3887053317 7.75D-11 1.40D-08 3.74D-08235874.9
6.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2778 -760.3887053312 5.84D-10 8.07D-08 3.74D-08235961.2
3.53D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2779 -760.3887053317 -5.43D-10 6.53D-09 3.74D-08236042.7
2.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2780 -760.3887053318 -1.30D-10 8.09D-08 3.74D-08236139.0
3.52D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2781 -760.3887053318 1.52D-11 2.44D-08 3.74D-08236223.6
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2782 -760.3887053311 6.89D-10 8.10D-08 3.74D-08236305.9
3.56D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2783 -760.3887053317 -6.15D-10 1.32D-08 3.74D-08236390.4
5.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2784 -760.3887053318 -8.01D-11 8.13D-08 3.74D-08236475.0
3.53D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2785 -760.3887053319 -7.29D-11 3.94D-08 3.74D-08236557.3
1.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2786 -760.3887053311 8.17D-10 7.12D-08 3.74D-08236644.2
3.17D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2787 -760.3887053318 -7.27D-10 2.92D-08 3.74D-08236728.8
1.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2788 -760.3887053319 -5.49D-11 6.70D-08 3.74D-08236816.6
2.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2789 -760.3887053318 6.29D-11 1.69D-08 3.74D-08236901.4
7.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2790 -760.3887053312 6.27D-10 8.17D-08 3.74D-08236983.5
3.57D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2791 -760.3887053317 -5.71D-10 8.27D-09 3.74D-08237063.1
3.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2792 -760.3887053319 -1.20D-10 8.19D-08 3.74D-08237145.5
3.56D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2793 -760.3887053319 -7.50D-12 2.79D-08 3.74D-08237229.2
1.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2794 -760.3887053311 7.38D-10 7.37D-08 3.74D-08237310.8
3.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2795 -760.3887053318 -6.75D-10 2.46D-08 3.74D-08237391.0
1.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2796 -760.3887053319 -9.37D-11 6.70D-08 3.74D-08237477.9
2.92D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2797 -760.3887053318 1.28D-10 6.66D-09 3.74D-08237570.9
2.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2798 -760.3887053312 5.47D-10 8.24D-08 3.74D-08237655.8
3.59D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2799 -760.3887053317 -5.25D-10 1.74D-09 3.74D-08237746.7
7.59D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2800 -760.3887053319 -1.65D-10 8.26D-08 3.74D-08237838.2
3.59D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2801 -760.3887053318 6.90D-11 1.66D-08 3.74D-08237923.0
7.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2802 -760.3887053312 6.48D-10 8.27D-08 3.74D-08238004.2
3.62D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2803 -760.3887053318 -5.79D-10 9.25D-09 3.74D-08238090.5
4.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2804 -760.3887053319 -1.24D-10 8.29D-08 3.74D-08238177.2
3.60D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2805 -760.3887053319 -1.82D-11 3.01D-08 3.74D-08238262.6
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2806 -760.3887053311 7.73D-10 7.44D-08 3.74D-08238348.3
3.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2807 -760.3887053318 -6.96D-10 2.57D-08 3.74D-08238439.3
1.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2808 -760.3887053319 -9.08D-11 6.78D-08 3.74D-08238525.2
2.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2809 -760.3887053318 1.19D-10 7.96D-09 3.74D-08238607.1
3.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2810 -760.3887053312 5.63D-10 8.34D-08 3.74D-08238692.1
3.64D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2811 -760.3887053318 -5.38D-10 2.77D-09 3.74D-08238783.7
1.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2812 -760.3887053320 -1.67D-10 8.36D-08 3.74D-08238868.1
3.63D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2813 -760.3887053319 7.06D-11 1.82D-08 3.74D-08238954.9
7.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2814 -760.3887053312 6.61D-10 8.37D-08 3.74D-08239039.0
3.66D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2815 -760.3887053318 -5.96D-10 9.97D-09 3.74D-08239119.3
4.35D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2816 -760.3887053319 -1.09D-10 8.40D-08 3.74D-08239210.0
3.64D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2817 -760.3887053320 -3.21D-11 3.15D-08 3.74D-08239295.4
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2818 -760.3887053312 7.88D-10 7.42D-08 3.74D-08239382.7
3.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2819 -760.3887053319 -7.15D-10 2.74D-08 3.74D-08239469.9
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2820 -760.3887053320 -7.87D-11 6.81D-08 3.74D-08239555.7
2.96D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2821 -760.3887053319 1.10D-10 8.35D-09 3.74D-08239642.4
3.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2822 -760.3887053313 5.87D-10 8.44D-08 3.74D-08239721.1
3.68D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2823 -760.3887053318 -5.50D-10 2.61D-09 3.74D-08239805.7
1.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2824 -760.3887053320 -1.75D-10 8.46D-08 3.74D-08239894.1
3.67D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2825 -760.3887053319 7.42D-11 1.78D-08 3.74D-08239983.5
7.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2826 -760.3887053312 6.71D-10 8.48D-08 3.74D-08240067.2
3.70D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2827 -760.3887053319 -6.09D-10 9.65D-09 3.74D-08240156.2
4.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2828 -760.3887053320 -1.18D-10 8.50D-08 3.74D-08240240.2
3.68D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2829 -760.3887053320 -1.17D-11 3.06D-08 3.74D-08240322.6
1.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2830 -760.3887053312 7.81D-10 7.53D-08 3.74D-08240411.7
3.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2831 -760.3887053319 -7.10D-10 2.71D-08 3.74D-08240497.2
1.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2832 -760.3887053320 -9.47D-11 6.90D-08 3.74D-08240583.0
3.00D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2833 -760.3887053319 1.23D-10 7.44D-09 3.74D-08240669.0
3.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2834 -760.3887053313 5.83D-10 8.55D-08 3.74D-08240754.9
3.72D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2835 -760.3887053319 -5.59D-10 1.79D-09 3.74D-08240838.2
7.79D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2836 -760.3887053320 -1.73D-10 8.57D-08 3.74D-08240920.1
3.72D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2837 -760.3887053319 9.00D-11 1.69D-08 3.74D-08241004.9
7.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2838 -760.3887053313 6.66D-10 8.59D-08 3.74D-08241090.5
3.75D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2839 -760.3887053319 -6.20D-10 9.27D-09 3.74D-08241175.5
4.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2840 -760.3887053320 -1.12D-10 8.61D-08 3.74D-08241266.4
3.73D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2841 -760.3887053320 -1.42D-11 3.00D-08 3.74D-08241354.4
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2842 -760.3887053312 7.83D-10 7.74D-08 3.74D-08241442.8
3.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2843 -760.3887053320 -7.15D-10 2.59D-08 3.74D-08241531.2
1.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2844 -760.3887053321 -9.99D-11 7.06D-08 3.74D-08241622.0
3.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2845 -760.3887053319 1.36D-10 7.09D-09 3.74D-08241708.8
3.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2846 -760.3887053313 5.96D-10 8.66D-08 3.74D-08241792.9
3.76D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2847 -760.3887053319 -5.69D-10 1.42D-09 3.74D-08241873.9
6.16D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2848 -760.3887053321 -1.78D-10 8.68D-08 3.74D-08241958.6
3.76D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2849 -760.3887053320 8.72D-11 1.62D-08 3.74D-08242046.7
7.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2850 -760.3887053313 6.76D-10 8.70D-08 3.74D-08242139.1
3.79D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2851 -760.3887053319 -6.17D-10 8.49D-09 3.74D-08242227.4
3.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2852 -760.3887053320 -1.23D-10 8.72D-08 3.74D-08242311.1
3.77D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2853 -760.3887053321 -1.51D-11 2.82D-08 3.74D-08242399.1
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2854 -760.3887053313 7.97D-10 7.85D-08 3.74D-08242489.8
3.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2855 -760.3887053320 -7.28D-10 2.55D-08 3.74D-08242569.8
1.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2856 -760.3887053321 -1.10D-10 7.09D-08 3.74D-08242656.5
3.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2857 -760.3887053319 1.58D-10 4.63D-09 3.74D-08242744.7
2.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2858 -760.3887053314 5.72D-10 8.77D-08 3.74D-08242833.2
3.81D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2859 -760.3887053319 -5.51D-10 4.51D-10 3.74D-08242923.1
1.95D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2860 -760.3887053321 -1.94D-10 8.79D-08 3.74D-08243009.9
3.81D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2861 -760.3887053320 1.09D-10 1.39D-08 3.74D-08243099.0
5.99D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2862 -760.3887053313 6.64D-10 8.81D-08 3.74D-08243190.6
3.83D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2863 -760.3887053320 -6.18D-10 7.05D-09 3.74D-08243279.0
3.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2864 -760.3887053321 -1.41D-10 8.83D-08 3.74D-08243364.3
3.82D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2865 -760.3887053321 1.49D-11 2.55D-08 3.74D-08243453.4
1.10D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2866 -760.3887053313 7.65D-10 8.84D-08 3.74D-08243544.4
3.86D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2867 -760.3887053320 -6.67D-10 1.35D-08 3.74D-08243634.4
5.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2868 -760.3887053321 -9.88D-11 8.87D-08 3.74D-08243723.9
3.82D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2869 -760.3887053322 -8.13D-11 3.99D-08 3.74D-08243799.0
1.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2870 -760.3887053313 8.99D-10 7.74D-08 3.74D-08243875.5
3.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2871 -760.3887053321 -8.02D-10 3.14D-08 3.74D-08243958.8
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2872 -760.3887053321 -5.13D-11 7.28D-08 3.74D-08244044.5
3.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2873 -760.3887053320 7.79D-11 1.55D-08 3.74D-08244128.5
6.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2874 -760.3887053314 6.70D-10 8.92D-08 3.74D-08244216.9
3.87D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2875 -760.3887053320 -6.21D-10 6.85D-09 3.74D-08244300.2
2.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2876 -760.3887053321 -1.46D-10 8.94D-08 3.74D-08244389.2
3.86D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2877 -760.3887053321 2.15D-11 2.52D-08 3.74D-08244475.7
1.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2878 -760.3887053314 7.70D-10 8.95D-08 3.74D-08244566.9
3.90D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2879 -760.3887053320 -6.84D-10 1.35D-08 3.74D-08244650.4
5.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2880 -760.3887053321 -9.35D-11 8.98D-08 3.74D-08244738.9
3.87D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2881 -760.3887053322 -7.25D-11 4.00D-08 3.74D-08244828.7
1.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2882 -760.3887053313 8.94D-10 7.82D-08 3.74D-08244914.3
3.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2883 -760.3887053321 -7.99D-10 3.17D-08 3.74D-08245003.7
1.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2884 -760.3887053322 -6.47D-11 7.35D-08 3.74D-08245091.9
3.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2885 -760.3887053321 8.98D-11 1.47D-08 3.74D-08245175.6
6.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2886 -760.3887053314 6.69D-10 9.03D-08 3.74D-08245264.6
3.92D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2887 -760.3887053321 -6.34D-10 6.30D-09 3.74D-08245356.6
2.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2888 -760.3887053322 -1.39D-10 9.05D-08 3.74D-08245440.5
3.90D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2889 -760.3887053322 2.57D-11 2.46D-08 3.74D-08245516.4
1.06D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2890 -760.3887053314 7.78D-10 9.07D-08 3.74D-08245592.6
3.94D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2891 -760.3887053321 -6.87D-10 1.30D-08 3.74D-08245683.7
5.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2892 -760.3887053322 -1.10D-10 9.09D-08 3.74D-08245770.2
3.91D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2893 -760.3887053323 -7.12D-11 3.86D-08 3.74D-08245848.8
1.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2894 -760.3887053313 9.14D-10 7.95D-08 3.74D-08245936.3
3.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2895 -760.3887053322 -8.16D-10 3.14D-08 3.74D-08246023.4
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2896 -760.3887053322 -6.42D-11 7.43D-08 3.74D-08246113.6
3.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2897 -760.3887053321 9.79D-11 1.30D-08 3.74D-08246199.2
5.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2898 -760.3887053314 6.73D-10 9.14D-08 3.74D-08246283.7
3.96D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2899 -760.3887053321 -6.33D-10 5.00D-09 3.74D-08246370.7
2.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2900 -760.3887053322 -1.66D-10 9.16D-08 3.74D-08246460.9
3.95D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2901 -760.3887053322 4.98D-11 2.23D-08 3.74D-08246554.2
9.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2902 -760.3887053314 7.71D-10 9.18D-08 3.74D-08246648.9
3.99D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2903 -760.3887053321 -6.91D-10 1.18D-08 3.74D-08246742.9
5.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2904 -760.3887053322 -1.16D-10 9.21D-08 3.74D-08246831.6
3.96D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2905 -760.3887053323 -4.05D-11 3.57D-08 3.74D-08246918.4
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2906 -760.3887053314 8.88D-10 8.13D-08 3.74D-08247000.3
3.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2907 -760.3887053322 -8.02D-10 3.03D-08 3.74D-08247086.1
1.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2908 -760.3887053323 -9.06D-11 7.49D-08 3.74D-08247178.3
3.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2909 -760.3887053322 1.29D-10 9.33D-09 3.74D-08247264.3
4.00D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2910 -760.3887053315 6.50D-10 9.26D-08 3.74D-08247350.2
4.01D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2911 -760.3887053321 -6.17D-10 2.50D-09 3.74D-08247434.0
1.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2912 -760.3887053323 -1.84D-10 9.28D-08 3.74D-08247518.3
4.00D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2913 -760.3887053322 7.41D-11 1.87D-08 3.74D-08247605.0
8.04D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2914 -760.3887053315 7.59D-10 9.30D-08 3.74D-08247681.8
4.03D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2915 -760.3887053322 -6.85D-10 9.79D-09 3.74D-08247766.1
4.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2916 -760.3887053323 -1.30D-10 9.32D-08 3.74D-08247850.0
4.01D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2917 -760.3887053323 -1.75D-11 3.13D-08 3.74D-08247932.1
1.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2918 -760.3887053314 8.71D-10 8.33D-08 3.74D-08248016.3
3.65D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2919 -760.3887053322 -7.90D-10 2.82D-08 3.74D-08248102.7
1.22D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2920 -760.3887053323 -1.08D-10 7.63D-08 3.74D-08248193.7
3.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2921 -760.3887053322 1.51D-10 6.79D-09 3.74D-08248278.1
2.91D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2922 -760.3887053315 6.29D-10 9.38D-08 3.74D-08248358.7
4.05D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2923 -760.3887053322 -6.20D-10 5.65D-10 3.74D-08248439.7
2.43D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2924 -760.3887053324 -1.83D-10 9.40D-08 3.74D-08248523.8
4.05D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2925 -760.3887053323 8.99D-11 1.61D-08 3.74D-08248609.6
6.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2926 -760.3887053315 7.44D-10 9.42D-08 3.74D-08248683.5
4.08D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2927 -760.3887053322 -6.79D-10 8.14D-09 3.74D-08248767.8
3.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2928 -760.3887053323 -1.48D-10 9.45D-08 3.74D-08248856.6
4.06D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2929 -760.3887053323 8.30D-12 2.78D-08 3.74D-08248937.2
1.19D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2930 -760.3887053315 8.57D-10 8.48D-08 3.74D-08249019.6
3.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2931 -760.3887053323 -7.83D-10 2.68D-08 3.74D-08249107.3
1.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2932 -760.3887053324 -1.33D-10 7.65D-08 3.74D-08249194.2
3.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2933 -760.3887053322 1.79D-10 2.24D-09 3.74D-08249280.6
9.60D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2934 -760.3887053316 6.21D-10 9.51D-08 3.74D-08249376.3
4.10D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2935 -760.3887053322 -6.07D-10 3.39D-09 3.74D-08249458.9
1.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2936 -760.3887053324 -2.26D-10 9.53D-08 3.74D-08249554.6
4.10D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2937 -760.3887053323 1.53D-10 1.12D-08 3.74D-08249641.9
4.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2938 -760.3887053316 7.00D-10 9.55D-08 3.74D-08249734.0
4.12D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2939 -760.3887053322 -6.58D-10 4.70D-09 3.74D-08249818.8
2.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2940 -760.3887053324 -1.75D-10 9.57D-08 3.74D-08249901.3
4.11D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2941 -760.3887053324 4.83D-11 2.21D-08 3.74D-08249990.1
9.47D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2942 -760.3887053315 8.13D-10 9.59D-08 3.74D-08250076.6
4.15D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2943 -760.3887053323 -7.23D-10 1.14D-08 3.74D-08250170.1
4.93D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2944 -760.3887053324 -1.27D-10 9.61D-08 3.74D-08250256.3
4.12D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2945 -760.3887053324 -3.55D-11 3.49D-08 3.74D-08250335.1
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2946 -760.3887053315 9.27D-10 8.48D-08 3.74D-08250427.2
3.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2947 -760.3887053323 -8.41D-10 3.08D-08 3.74D-08250512.0
1.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2948 -760.3887053324 -9.77D-11 7.83D-08 3.74D-08250586.7
3.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2949 -760.3887053323 1.39D-10 8.42D-09 3.74D-08250678.7
3.60D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2950 -760.3887053316 6.81D-10 9.67D-08 3.74D-08250763.8
4.17D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2951 -760.3887053323 -6.52D-10 1.31D-09 3.74D-08250853.1
5.64D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2952 -760.3887053325 -1.86D-10 9.70D-08 3.74D-08250943.7
4.16D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2953 -760.3887053324 7.81D-11 1.74D-08 3.74D-08251028.8
7.44D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2954 -760.3887053316 7.80D-10 9.71D-08 3.74D-08251118.2
4.19D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2955 -760.3887053323 -7.00D-10 8.96D-09 3.74D-08251209.1
3.85D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2956 -760.3887053325 -1.53D-10 9.74D-08 3.74D-08251299.8
4.17D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2957 -760.3887053325 -7.50D-12 3.00D-08 3.74D-08251389.0
1.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2958 -760.3887053316 9.07D-10 8.70D-08 3.74D-08251478.8
3.80D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2959 -760.3887053324 -8.25D-10 2.85D-08 3.74D-08251562.9
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2960 -760.3887053325 -1.30D-10 7.90D-08 3.74D-08251647.7
3.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2961 -760.3887053323 1.76D-10 3.46D-09 3.74D-08251728.0
1.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2962 -760.3887053317 6.50D-10 9.80D-08 3.74D-08251807.7
4.21D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2963 -760.3887053323 -6.39D-10 2.74D-09 3.74D-08251894.7
1.17D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2964 -760.3887053325 -2.20D-10 9.82D-08 3.74D-08251982.9
4.22D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2965 -760.3887053324 1.43D-10 1.23D-08 3.74D-08252075.9
5.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2966 -760.3887053317 7.41D-10 9.85D-08 3.74D-08252162.5
4.24D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2967 -760.3887053324 -6.91D-10 5.22D-09 3.74D-08252247.1
2.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2968 -760.3887053325 -1.75D-10 9.87D-08 3.74D-08252334.1
4.23D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2969 -760.3887053325 4.08D-11 2.33D-08 3.74D-08252416.1
9.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2970 -760.3887053316 8.58D-10 9.89D-08 3.74D-08252505.5
4.27D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2971 -760.3887053324 -7.64D-10 1.20D-08 3.74D-08252595.2
5.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2972 -760.3887053325 -1.21D-10 9.91D-08 3.74D-08252688.1
4.24D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2973 -760.3887053326 -4.91D-11 3.62D-08 3.74D-08252768.8
1.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2974 -760.3887053316 9.68D-10 8.76D-08 3.74D-08252854.9
3.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2975 -760.3887053325 -8.70D-10 3.17D-08 3.74D-08252948.1
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2976 -760.3887053326 -1.02D-10 8.07D-08 3.74D-08253034.4
3.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2977 -760.3887053324 1.43D-10 8.24D-09 3.74D-08253121.7
3.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2978 -760.3887053317 7.05D-10 9.98D-08 3.74D-08253201.3
4.28D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2979 -760.3887053324 -6.79D-10 1.01D-09 3.74D-08253292.0
4.34D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2980 -760.3887053326 -1.92D-10 1.00D-07 3.74D-08253381.4
4.28D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2981 -760.3887053325 7.88D-11 1.72D-08 3.74D-08253468.5
7.34D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2982 -760.3887053317 8.13D-10 1.00D-07 3.74D-08253554.2
4.31D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2983 -760.3887053324 -7.36D-10 8.45D-09 3.74D-08253643.1
3.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2984 -760.3887053326 -1.52D-10 1.00D-07 3.74D-08253725.0
4.29D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2985 -760.3887053326 -3.52D-12 2.92D-08 3.74D-08253809.5
1.24D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2986 -760.3887053317 9.29D-10 8.98D-08 3.74D-08253895.1
3.91D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2987 -760.3887053325 -8.53D-10 2.87D-08 3.74D-08253981.7
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2988 -760.3887053326 -1.29D-10 8.17D-08 3.74D-08254069.2
3.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2989 -760.3887053325 1.88D-10 3.09D-09 3.74D-08254149.0
1.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2990 -760.3887053318 6.72D-10 1.01D-07 3.74D-08254233.1
4.33D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2991 -760.3887053324 -6.59D-10 3.24D-09 3.74D-08254320.5
1.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2992 -760.3887053327 -2.26D-10 1.01D-07 3.74D-08254397.8
4.34D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2993 -760.3887053325 1.38D-10 1.20D-08 3.74D-08254488.4
5.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2994 -760.3887053318 7.68D-10 1.02D-07 3.74D-08254574.0
4.36D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2995 -760.3887053325 -7.21D-10 4.74D-09 3.74D-08254657.8
2.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2996 -760.3887053327 -1.78D-10 1.02D-07 3.74D-08254740.9
4.35D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2997 -760.3887053326 4.59D-11 2.28D-08 3.74D-08254826.4
9.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2998 -760.3887053317 8.73D-10 1.02D-07 3.74D-08254913.1
4.39D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 2999 -760.3887053325 -7.74D-10 1.15D-08 3.74D-08254993.3
4.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3000 -760.3887053327 -1.40D-10 1.02D-07 3.74D-08255074.3
4.36D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3001 -760.3887053327 -3.55D-11 3.52D-08 3.74D-08255157.4
1.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3002 -760.3887053317 9.88D-10 9.06D-08 3.74D-08255241.2
3.94D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3003 -760.3887053326 -8.95D-10 3.18D-08 3.74D-08255317.4
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3004 -760.3887053327 -1.11D-10 8.32D-08 3.74D-08255396.1
3.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3005 -760.3887053326 1.54D-10 6.83D-09 3.74D-08255478.7
2.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3006 -760.3887053318 7.30D-10 1.03D-07 3.74D-08255563.4
4.40D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3007 -760.3887053325 -6.98D-10 3.38D-10 3.74D-08255645.7
1.44D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3008 -760.3887053327 -2.19D-10 1.03D-07 3.74D-08255736.9
4.40D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3009 -760.3887053326 1.17D-10 1.56D-08 3.74D-08255822.4
6.65D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3010 -760.3887053318 8.16D-10 1.03D-07 3.74D-08255906.1
4.43D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3011 -760.3887053326 -7.45D-10 7.13D-09 3.74D-08255985.7
3.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3012 -760.3887053327 -1.73D-10 1.04D-07 3.74D-08256069.5
4.42D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3013 -760.3887053327 2.36D-11 2.69D-08 3.74D-08256153.2
1.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3014 -760.3887053318 9.36D-10 9.25D-08 3.74D-08256237.0
4.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3015 -760.3887053326 -8.72D-10 2.87D-08 3.74D-08256321.4
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3016 -760.3887053328 -1.51D-10 8.37D-08 3.74D-08256410.3
3.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3017 -760.3887053326 2.14D-10 2.44D-10 3.74D-08256496.8
1.04D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3018 -760.3887053319 6.79D-10 1.04D-07 3.74D-08256582.9
4.45D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3019 -760.3887053326 -6.79D-10 6.19D-09 3.74D-08256668.4
2.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3020 -760.3887053328 -2.43D-10 1.05D-07 3.74D-08256754.9
4.46D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3021 -760.3887053326 1.72D-10 9.09D-09 3.74D-08256838.1
3.87D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3022 -760.3887053319 7.72D-10 1.05D-07 3.74D-08256920.2
4.48D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3023 -760.3887053326 -7.34D-10 1.99D-09 3.74D-08257004.9
8.49D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3024 -760.3887053328 -1.94D-10 1.05D-07 3.74D-08257091.0
4.48D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3025 -760.3887053327 7.24D-11 1.88D-08 3.74D-08257175.6
7.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3026 -760.3887053319 8.77D-10 1.05D-07 3.74D-08257260.2
4.51D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3027 -760.3887053327 -7.96D-10 9.00D-09 3.74D-08257342.5
3.84D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3028 -760.3887053328 -1.51D-10 1.06D-07 3.74D-08257426.3
4.49D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3029 -760.3887053328 -1.03D-11 3.03D-08 3.74D-08257510.8
1.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3030 -760.3887053318 9.84D-10 9.45D-08 3.74D-08257597.0
4.09D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3031 -760.3887053327 -8.99D-10 2.98D-08 3.74D-08257682.9
1.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3032 -760.3887053329 -1.42D-10 8.59D-08 3.74D-08257767.6
3.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3033 -760.3887053327 1.98D-10 2.24D-09 3.74D-08257856.6
9.46D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3034 -760.3887053320 7.14D-10 1.06D-07 3.74D-08257939.9
4.53D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3035 -760.3887053327 -7.02D-10 4.85D-09 3.74D-08258024.6
2.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3036 -760.3887053329 -2.35D-10 1.07D-07 3.74D-08258103.5
4.54D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3037 -760.3887053327 1.56D-10 1.05D-08 3.74D-08258190.2
4.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3038 -760.3887053319 8.10D-10 1.07D-07 3.74D-08258274.3
4.56D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3039 -760.3887053327 -7.68D-10 2.98D-09 3.74D-08258363.2
1.27D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3040 -760.3887053329 -1.90D-10 1.07D-07 3.74D-08258449.7
4.55D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3041 -760.3887053328 7.12D-11 2.06D-08 3.74D-08258533.5
8.71D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3042 -760.3887053319 9.03D-10 1.07D-07 3.74D-08258621.3
4.58D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3043 -760.3887053327 -8.24D-10 9.98D-09 3.74D-08258706.2
4.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3044 -760.3887053329 -1.51D-10 1.08D-07 3.74D-08258788.9
4.56D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3045 -760.3887053329 -1.24D-11 3.24D-08 3.74D-08258873.6
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3046 -760.3887053319 1.03D-09 9.52D-08 3.74D-08258959.6
4.12D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3047 -760.3887053328 -9.42D-10 3.20D-08 3.74D-08259044.1
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3048 -760.3887053329 -1.32D-10 8.71D-08 3.74D-08259130.1
3.71D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3049 -760.3887053328 1.91D-10 3.27D-09 3.74D-08259213.2
1.38D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3050 -760.3887053320 7.37D-10 1.08D-07 3.74D-08259301.3
4.60D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3051 -760.3887053327 -7.24D-10 4.24D-09 3.74D-08259383.7
1.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3052 -760.3887053330 -2.47D-10 1.09D-07 3.74D-08259471.9
4.61D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3053 -760.3887053328 1.58D-10 1.14D-08 3.74D-08259559.9
4.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3054 -760.3887053320 8.32D-10 1.09D-07 3.74D-08259644.6
4.63D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3055 -760.3887053328 -7.79D-10 3.60D-09 3.74D-08259730.4
1.53D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3056 -760.3887053330 -1.97D-10 1.09D-07 3.74D-08259816.5
4.62D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3057 -760.3887053329 6.79D-11 2.18D-08 3.74D-08259901.9
9.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3058 -760.3887053320 9.35D-10 1.09D-07 3.74D-08259987.4
4.66D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3059 -760.3887053328 -8.47D-10 1.08D-08 3.74D-08260067.3
4.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3060 -760.3887053330 -1.53D-10 1.10D-07 3.74D-08260150.5
4.63D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3061 -760.3887053330 -2.64D-11 3.43D-08 3.74D-08260236.3
1.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3062 -760.3887053319 1.06D-09 9.68D-08 3.74D-08260319.7
4.18D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3063 -760.3887053329 -9.56D-10 3.32D-08 3.74D-08260401.4
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3064 -760.3887053330 -1.35D-10 8.89D-08 3.74D-08260486.3
3.78D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3065 -760.3887053328 1.92D-10 4.78D-09 3.74D-08260569.7
2.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3066 -760.3887053321 7.62D-10 1.10D-07 3.74D-08260651.0
4.68D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3067 -760.3887053328 -7.46D-10 2.91D-09 3.74D-08260742.9
1.23D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3068 -760.3887053331 -2.50D-10 1.11D-07 3.74D-08260825.4
4.69D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3069 -760.3887053329 1.50D-10 1.33D-08 3.74D-08260911.8
5.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3070 -760.3887053321 8.60D-10 1.11D-07 3.74D-08260995.8
4.71D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3071 -760.3887053329 -8.07D-10 4.90D-09 3.74D-08261080.3
2.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3072 -760.3887053331 -1.88D-10 1.11D-07 3.74D-08261163.1
4.70D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3073 -760.3887053330 4.43D-11 2.39D-08 3.74D-08261252.5
1.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3074 -760.3887053320 9.79D-10 1.11D-07 3.74D-08261334.8
4.74D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3075 -760.3887053329 -8.74D-10 1.18D-08 3.74D-08261419.1
5.01D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3076 -760.3887053330 -1.40D-10 1.12D-07 3.74D-08261504.2
4.71D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3077 -760.3887053331 -4.17D-11 3.62D-08 3.74D-08261586.0
1.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3078 -760.3887053320 1.09D-09 9.81D-08 3.74D-08261671.2
4.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3079 -760.3887053330 -9.96D-10 3.46D-08 3.74D-08261762.7
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3080 -760.3887053331 -1.24D-10 9.04D-08 3.74D-08261847.0
3.83D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3081 -760.3887053329 1.80D-10 5.37D-09 3.74D-08261929.6
2.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3082 -760.3887053321 7.97D-10 1.12D-07 3.74D-08262014.9
4.76D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3083 -760.3887053329 -7.72D-10 2.72D-09 3.74D-08262095.2
1.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3084 -760.3887053332 -2.43D-10 1.13D-07 3.74D-08262183.8
4.76D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3085 -760.3887053330 1.41D-10 1.37D-08 3.74D-08262264.9
5.78D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3086 -760.3887053321 8.94D-10 1.13D-07 3.74D-08262344.9
4.79D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3087 -760.3887053330 -8.32D-10 4.92D-09 3.74D-08262425.8
2.08D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3088 -760.3887053332 -1.92D-10 1.13D-07 3.74D-08262506.7
4.78D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3089 -760.3887053331 4.75D-11 2.39D-08 3.74D-08262585.8
1.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3090 -760.3887053321 9.94D-10 1.13D-07 3.74D-08262666.8
4.82D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3091 -760.3887053330 -8.90D-10 1.16D-08 3.74D-08262753.3
4.90D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3092 -760.3887053331 -1.44D-10 1.14D-07 3.74D-08262833.4
4.79D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3093 -760.3887053332 -4.79D-11 3.58D-08 3.74D-08262916.1
1.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3094 -760.3887053321 1.12D-09 1.00D-07 3.74D-08262997.1
4.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3095 -760.3887053331 -1.01D-09 3.46D-08 3.74D-08263079.7
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3096 -760.3887053332 -1.48D-10 9.25D-08 3.74D-08263169.8
3.91D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3097 -760.3887053330 1.94D-10 5.23D-09 3.74D-08263250.7
2.19D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3098 -760.3887053322 8.12D-10 1.15D-07 3.74D-08263331.1
4.84D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3099 -760.3887053330 -7.89D-10 3.06D-09 3.74D-08263417.0
1.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3100 -760.3887053333 -2.52D-10 1.15D-07 3.74D-08263506.1
4.84D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3101 -760.3887053331 1.48D-10 1.35D-08 3.74D-08263588.3
5.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3102 -760.3887053322 9.11D-10 1.15D-07 3.74D-08263683.5
4.87D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3103 -760.3887053331 -8.51D-10 4.62D-09 3.74D-08263774.7
1.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3104 -760.3887053333 -2.03D-10 1.15D-07 3.74D-08263857.3
4.85D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3105 -760.3887053332 5.31D-11 2.37D-08 3.74D-08263938.0
9.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3106 -760.3887053322 1.02D-09 1.16D-07 3.74D-08264020.7
4.90D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3107 -760.3887053331 -9.04D-10 1.14D-08 3.74D-08264101.8
4.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3108 -760.3887053332 -1.60D-10 1.16D-07 3.74D-08264190.8
4.87D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3109 -760.3887053333 -3.04D-11 3.55D-08 3.74D-08264279.3
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3110 -760.3887053321 1.13D-09 1.02D-07 3.74D-08264367.4
4.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3111 -760.3887053332 -1.03D-09 3.55D-08 3.74D-08264449.1
1.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3112 -760.3887053333 -1.43D-10 9.38D-08 3.74D-08264533.8
3.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3113 -760.3887053331 2.01D-10 4.05D-09 3.74D-08264615.0
1.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3114 -760.3887053323 8.26D-10 1.17D-07 3.74D-08264695.8
4.92D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3115 -760.3887053331 -8.05D-10 4.28D-09 3.74D-08264777.3
1.80D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3116 -760.3887053334 -2.66D-10 1.17D-07 3.74D-08264858.3
4.92D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3117 -760.3887053332 1.59D-10 1.24D-08 3.74D-08264939.5
5.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3118 -760.3887053323 9.24D-10 1.17D-07 3.74D-08265019.9
4.95D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3119 -760.3887053332 -8.63D-10 3.55D-09 3.74D-08265101.7
1.49D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3120 -760.3887053334 -2.17D-10 1.18D-07 3.74D-08265180.6
4.94D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3121 -760.3887053333 7.58D-11 2.25D-08 3.74D-08265262.9
9.43D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3122 -760.3887053323 1.03D-09 1.18D-07 3.74D-08265338.5
4.98D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3123 -760.3887053332 -9.20D-10 1.06D-08 3.74D-08265420.7
4.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3124 -760.3887053334 -1.72D-10 1.18D-07 3.74D-08265501.2
4.95D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3125 -760.3887053334 -2.34D-11 3.41D-08 3.74D-08265587.9
1.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3126 -760.3887053322 1.15D-09 1.04D-07 3.74D-08265670.1
4.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3127 -760.3887053333 -1.05D-09 3.53D-08 3.74D-08265749.3
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3128 -760.3887053334 -1.56D-10 9.52D-08 3.74D-08265832.1
4.01D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3129 -760.3887053332 2.23D-10 1.84D-09 3.74D-08265918.6
7.68D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3130 -760.3887053324 8.23D-10 1.19D-07 3.74D-08266001.6
5.00D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3131 -760.3887053332 -8.13D-10 6.62D-09 3.74D-08266084.2
2.77D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3132 -760.3887053335 -2.70D-10 1.19D-07 3.74D-08266167.0
5.01D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3133 -760.3887053333 1.78D-10 1.01D-08 3.74D-08266252.8
4.21D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3134 -760.3887053324 9.19D-10 1.20D-07 3.74D-08266333.3
5.03D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3135 -760.3887053332 -8.69D-10 1.48D-09 3.74D-08266416.3
6.21D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3136 -760.3887053335 -2.30D-10 1.20D-07 3.74D-08266501.7
5.02D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3137 -760.3887053334 1.01D-10 1.99D-08 3.74D-08266589.6
8.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3138 -760.3887053324 1.02D-09 1.20D-07 3.74D-08266670.5
5.06D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3139 -760.3887053333 -9.30D-10 8.79D-09 3.74D-08266756.1
3.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3140 -760.3887053335 -1.85D-10 1.21D-07 3.74D-08266840.3
5.04D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3141 -760.3887053335 3.07D-12 3.11D-08 3.74D-08266921.1
1.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3142 -760.3887053323 1.15D-09 1.07D-07 3.74D-08267006.6
4.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3143 -760.3887053334 -1.05D-09 3.35D-08 3.74D-08267091.4
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3144 -760.3887053335 -1.75D-10 9.71D-08 3.74D-08267176.5
4.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3145 -760.3887053333 2.52D-10 1.45D-09 3.74D-08267263.6
6.01D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3146 -760.3887053325 8.19D-10 1.21D-07 3.74D-08267348.4
5.08D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3147 -760.3887053333 -8.21D-10 1.03D-08 3.74D-08267431.8
4.28D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3148 -760.3887053336 -3.12D-10 1.22D-07 3.74D-08267517.1
5.10D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3149 -760.3887053334 2.40D-10 6.55D-09 3.74D-08267604.4
2.73D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3150 -760.3887053325 8.94D-10 1.22D-07 3.74D-08267689.6
5.11D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3151 -760.3887053333 -8.67D-10 1.91D-09 3.74D-08267768.9
8.00D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3152 -760.3887053336 -2.57D-10 1.22D-07 3.74D-08267856.3
5.11D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3153 -760.3887053335 1.46D-10 1.57D-08 3.74D-08267941.0
6.55D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3154 -760.3887053325 1.00D-09 1.23D-07 3.74D-08268026.4
5.14D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3155 -760.3887053334 -9.32D-10 5.58D-09 3.74D-08268110.1
2.33D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3156 -760.3887053336 -2.13D-10 1.23D-07 3.74D-08268198.4
5.13D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3157 -760.3887053335 5.83D-11 2.59D-08 3.74D-08268287.3
1.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3158 -760.3887053324 1.11D-09 1.10D-07 3.74D-08268374.0
4.66D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3159 -760.3887053335 -1.04D-09 3.11D-08 3.74D-08268457.3
1.30D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3160 -760.3887053337 -2.04D-10 9.86D-08 3.74D-08268542.1
4.13D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3161 -760.3887053334 2.96D-10 6.41D-09 3.74D-08268627.1
2.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3162 -760.3887053326 7.93D-10 1.24D-07 3.74D-08268717.2
5.16D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3163 -760.3887053334 -8.16D-10 1.59D-08 3.74D-08268799.8
6.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3164 -760.3887053337 -3.35D-10 1.24D-07 3.74D-08268888.2
5.19D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3165 -760.3887053335 2.78D-10 1.71D-09 3.74D-08268972.2
7.14D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3166 -760.3887053326 8.79D-10 1.24D-07 3.74D-08269056.1
5.19D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3167 -760.3887053335 -8.74D-10 7.11D-09 3.74D-08269144.4
2.96D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3168 -760.3887053337 -2.86D-10 1.25D-07 3.74D-08269228.7
5.21D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3169 -760.3887053335 2.10D-10 1.01D-08 3.74D-08269313.0
4.18D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3170 -760.3887053326 9.66D-10 1.25D-07 3.74D-08269394.9
5.22D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3171 -760.3887053335 -9.18D-10 7.86D-10 3.74D-08269478.2
3.27D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3172 -760.3887053337 -2.55D-10 1.25D-07 3.74D-08269561.2
5.22D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3173 -760.3887053336 1.17D-10 1.92D-08 3.74D-08269640.7
7.97D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3174 -760.3887053326 1.07D-09 1.26D-07 3.74D-08269729.1
5.26D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3175 -760.3887053335 -9.81D-10 7.79D-09 3.74D-08269812.5
3.25D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3176 -760.3887053337 -2.09D-10 1.26D-07 3.74D-08269892.3
5.23D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3177 -760.3887053337 3.16D-11 2.98D-08 3.74D-08269976.0
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3178 -760.3887053325 1.19D-09 1.12D-07 3.74D-08270066.3
4.72D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3179 -760.3887053336 -1.10D-09 3.43D-08 3.74D-08270149.7
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3180 -760.3887053338 -1.88D-10 1.01D-07 3.74D-08270235.3
4.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3181 -760.3887053335 2.68D-10 3.15D-09 3.74D-08270318.6
1.30D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3182 -760.3887053327 8.58D-10 1.27D-07 3.74D-08270402.0
5.28D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3183 -760.3887053336 -8.67D-10 1.24D-08 3.74D-08270490.1
5.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3184 -760.3887053339 -3.30D-10 1.27D-07 3.74D-08270574.9
5.30D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3185 -760.3887053336 2.57D-10 5.12D-09 3.74D-08270662.2
2.13D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3186 -760.3887053327 9.46D-10 1.28D-07 3.74D-08270745.4
5.31D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3187 -760.3887053336 -9.20D-10 4.00D-09 3.74D-08270832.1
1.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3188 -760.3887053339 -2.79D-10 1.28D-07 3.74D-08270919.0
5.32D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3189 -760.3887053337 1.69D-10 1.38D-08 3.74D-08271005.7
5.69D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3190 -760.3887053327 1.04D-09 1.28D-07 3.74D-08271090.2
5.34D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3191 -760.3887053336 -9.76D-10 3.51D-09 3.74D-08271175.9
1.45D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3192 -760.3887053339 -2.33D-10 1.29D-07 3.74D-08271262.9
5.33D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3193 -760.3887053338 7.78D-11 2.33D-08 3.74D-08271348.4
9.64D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3194 -760.3887053326 1.16D-09 1.15D-07 3.74D-08271436.2
4.84D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3195 -760.3887053337 -1.09D-09 3.07D-08 3.74D-08271526.9
1.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3196 -760.3887053340 -2.36D-10 1.03D-07 3.74D-08271610.2
4.28D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3197 -760.3887053336 3.48D-10 9.98D-09 3.74D-08271696.9
4.11D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3198 -760.3887053328 8.04D-10 1.30D-07 3.74D-08271776.8
5.36D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3199 -760.3887053337 -8.52D-10 2.09D-08 3.74D-08271865.1
8.61D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3200 -760.3887053340 -3.70D-10 1.30D-07 3.74D-08271953.0
5.40D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3201 -760.3887053337 3.42D-10 1.66D-09 3.74D-08272038.6
6.87D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3202 -760.3887053328 8.86D-10 1.30D-07 3.74D-08272126.6
5.39D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3203 -760.3887053337 -8.99D-10 1.17D-08 3.74D-08272209.0
4.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3204 -760.3887053340 -3.29D-10 1.31D-07 3.74D-08272300.1
5.42D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3205 -760.3887053338 2.57D-10 6.05D-09 3.74D-08272384.6
2.50D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3206 -760.3887053328 9.78D-10 1.31D-07 3.74D-08272463.2
5.43D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3207 -760.3887053337 -9.45D-10 3.53D-09 3.74D-08272547.9
1.46D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3208 -760.3887053340 -2.94D-10 1.31D-07 3.74D-08272635.9
5.43D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3209 -760.3887053339 1.66D-10 1.46D-08 3.74D-08272715.3
6.02D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3210 -760.3887053328 1.08D-09 1.32D-07 3.74D-08272801.2
5.46D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3211 -760.3887053338 -9.96D-10 3.86D-09 3.74D-08272887.9
1.59D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3212 -760.3887053340 -2.52D-10 1.32D-07 3.74D-08272970.2
5.45D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3213 -760.3887053340 8.31D-11 2.42D-08 3.74D-08273056.1
9.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3214 -760.3887053328 1.19D-09 1.18D-07 3.74D-08273143.2
4.95D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3215 -760.3887053339 -1.13D-09 3.17D-08 3.74D-08273225.7
1.31D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3216 -760.3887053341 -2.42D-10 1.05D-07 3.74D-08273314.5
4.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3217 -760.3887053338 3.59D-10 1.03D-08 3.74D-08273399.1
4.22D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3218 -760.3887053329 8.36D-10 1.33D-07 3.74D-08273481.1
5.48D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3219 -760.3887053338 -8.86D-10 2.18D-08 3.74D-08273569.3
8.94D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3220 -760.3887053342 -3.85D-10 1.33D-07 3.74D-08273650.1
5.52D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3221 -760.3887053339 3.60D-10 2.04D-09 3.74D-08273735.7
8.40D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3222 -760.3887053329 9.16D-10 1.34D-07 3.74D-08273818.3
5.51D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3223 -760.3887053339 -9.25D-10 1.26D-08 3.74D-08273902.0
5.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3224 -760.3887053342 -3.58D-10 1.34D-07 3.74D-08273985.9
5.54D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3225 -760.3887053339 2.85D-10 5.61D-09 3.74D-08274070.0
2.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3226 -760.3887053329 1.00D-09 1.34D-07 3.74D-08274154.9
5.54D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3227 -760.3887053339 -9.80D-10 4.27D-09 3.74D-08274238.5
1.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3228 -760.3887053342 -2.96D-10 1.35D-07 3.74D-08274320.1
5.55D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3229 -760.3887053340 1.75D-10 1.40D-08 3.74D-08274403.4
5.76D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3230 -760.3887053329 1.12D-09 1.35D-07 3.74D-08274489.5
5.58D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3231 -760.3887053340 -1.04D-09 3.06D-09 3.74D-08274572.4
1.26D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3232 -760.3887053342 -2.63D-10 1.36D-07 3.74D-08274652.7
5.57D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3233 -760.3887053341 9.27D-11 2.34D-08 3.74D-08274733.0
9.58D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3234 -760.3887053329 1.24D-09 1.21D-07 3.74D-08274817.0
5.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3235 -760.3887053341 -1.16D-09 3.13D-08 3.74D-08274897.2
1.29D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3236 -760.3887053343 -2.63D-10 1.08D-07 3.74D-08274978.3
4.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3237 -760.3887053339 3.93D-10 1.24D-08 3.74D-08275059.9
5.07D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3238 -760.3887053331 8.43D-10 1.37D-07 3.74D-08275141.5
5.60D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3239 -760.3887053340 -9.04D-10 2.49D-08 3.74D-08275224.9
1.02D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3240 -760.3887053345 -5.64D-10 1.11D-07 3.74D-08275308.0
4.67D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3241 -760.3887053337 8.17D-10 4.21D-08 3.74D-08275395.0
1.73D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3242 -760.3887053332 5.38D-10 1.08D-07 3.74D-08275480.1
4.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3243 -760.3887053341 -8.73D-10 1.14D-08 3.74D-08275563.1
4.66D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3244 -760.3887053343 -2.26D-10 1.38D-07 3.74D-08275638.6
5.63D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3245 -760.3887053343 -6.82D-13 3.42D-08 3.74D-08275722.2
1.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3246 -760.3887053329 1.36D-09 1.21D-07 3.74D-08275805.9
5.07D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3247 -760.3887053342 -1.25D-09 3.86D-08 3.74D-08275891.2
1.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3248 -760.3887053344 -1.99D-10 1.11D-07 3.74D-08275976.1
4.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3249 -760.3887053341 2.87D-10 2.58D-09 3.74D-08276060.2
1.05D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3250 -760.3887053331 9.60D-10 1.39D-07 3.74D-08276144.9
5.68D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3251 -760.3887053341 -9.62D-10 1.34D-08 3.74D-08276227.4
5.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3252 -760.3887053345 -3.61D-10 1.39D-07 3.74D-08276311.0
5.71D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3253 -760.3887053342 2.80D-10 5.27D-09 3.74D-08276395.9
2.16D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3254 -760.3887053331 1.05D-09 1.39D-07 3.74D-08276474.0
5.72D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3255 -760.3887053342 -1.03D-09 5.26D-09 3.74D-08276557.1
2.15D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3256 -760.3887053345 -3.13D-10 1.40D-07 3.74D-08276639.9
5.73D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3257 -760.3887053343 1.97D-10 1.34D-08 3.74D-08276727.2
5.48D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3258 -760.3887053331 1.16D-09 1.40D-07 3.74D-08276804.2
5.75D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3259 -760.3887053342 -1.09D-09 2.18D-09 3.74D-08276890.8
8.90D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3260 -760.3887053345 -2.73D-10 1.41D-07 3.74D-08276979.1
5.74D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3261 -760.3887053344 1.15D-10 2.28D-08 3.74D-08277064.5
9.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3262 -760.3887053331 1.27D-09 1.26D-07 3.74D-08277148.9
5.21D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3263 -760.3887053343 -1.22D-09 3.23D-08 3.74D-08277229.5
1.32D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3264 -760.3887053346 -2.72D-10 1.12D-07 3.74D-08277312.7
4.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3265 -760.3887053342 4.14D-10 1.39D-08 3.74D-08277395.6
5.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3266 -760.3887053333 8.76D-10 1.42D-07 3.74D-08277480.7
5.77D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3267 -760.3887053342 -9.41D-10 2.74D-08 3.74D-08277562.1
1.11D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3268 -760.3887053348 -6.00D-10 1.15D-07 3.74D-08277651.0
4.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3269 -760.3887053340 8.74D-10 4.45D-08 3.74D-08277736.3
1.82D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3270 -760.3887053334 5.52D-10 1.12D-07 3.74D-08277821.9
4.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3271 -760.3887053343 -9.06D-10 1.04D-08 3.74D-08277905.1
4.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3272 -760.3887053346 -2.43D-10 1.43D-07 3.74D-08277989.3
5.81D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3273 -760.3887053345 2.24D-11 3.30D-08 3.74D-08278071.8
1.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3274 -760.3887053331 1.40D-09 1.26D-07 3.74D-08278156.5
5.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3275 -760.3887053344 -1.30D-09 3.89D-08 3.74D-08278248.5
1.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3276 -760.3887053347 -2.21D-10 1.15D-07 3.74D-08278331.5
4.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3277 -760.3887053343 3.24D-10 4.48D-09 3.74D-08278422.6
1.81D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3278 -760.3887053333 1.00D-09 1.44D-07 3.74D-08278511.1
5.86D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3279 -760.3887053344 -1.02D-09 1.60D-08 3.74D-08278589.6
6.51D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3280 -760.3887053347 -3.89D-10 1.44D-07 3.74D-08278673.8
5.89D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3281 -760.3887053344 3.14D-10 3.50D-09 3.74D-08278756.5
1.42D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3282 -760.3887053333 1.09D-09 1.45D-07 3.74D-08278841.3
5.89D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3283 -760.3887053344 -1.06D-09 7.55D-09 3.74D-08278926.7
3.06D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3284 -760.3887053347 -3.47D-10 1.45D-07 3.74D-08279007.2
5.91D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3285 -760.3887053345 2.27D-10 1.16D-08 3.74D-08279094.3
4.70D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3286 -760.3887053333 1.19D-09 1.46D-07 3.74D-08279175.7
5.93D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3287 -760.3887053345 -1.13D-09 8.80D-12 3.74D-08279260.8
3.60D-13 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3288 -760.3887053348 -3.05D-10 1.46D-07 3.74D-08279346.5
5.93D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3289 -760.3887053346 1.50D-10 2.05D-08 3.74D-08279431.3
8.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3290 -760.3887053333 1.29D-09 1.46D-07 3.74D-08279512.5
5.97D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3291 -760.3887053345 -1.19D-09 7.11D-09 3.74D-08279598.7
2.89D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3292 -760.3887053348 -2.52D-10 1.47D-07 3.74D-08279681.0
5.94D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3293 -760.3887053347 5.26D-11 3.05D-08 3.74D-08279763.3
1.23D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3294 -760.3887053333 1.42D-09 1.30D-07 3.74D-08279849.0
5.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3295 -760.3887053346 -1.32D-09 3.81D-08 3.74D-08279933.5
1.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3296 -760.3887053349 -2.56D-10 1.17D-07 3.74D-08280016.2
4.79D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3297 -760.3887053345 3.69D-10 8.07D-09 3.74D-08280100.6
3.24D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3298 -760.3887053335 9.95D-10 1.48D-07 3.74D-08280187.3
5.99D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3299 -760.3887053345 -1.03D-09 2.06D-08 3.74D-08280272.5
8.31D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3300 -760.3887053350 -4.18D-10 1.48D-07 3.74D-08280354.8
6.03D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3301 -760.3887053346 3.71D-10 6.65D-11 3.74D-08280439.2
2.69D-12 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3302 -760.3887053335 1.08D-09 1.49D-07 3.74D-08280528.0
6.02D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3303 -760.3887053346 -1.08D-09 1.21D-08 3.74D-08280611.8
4.88D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3304 -760.3887053350 -3.95D-10 1.49D-07 3.74D-08280694.1
6.05D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3305 -760.3887053347 2.97D-10 7.50D-09 3.74D-08280770.7
3.03D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3306 -760.3887053335 1.17D-09 1.50D-07 3.74D-08280854.7
6.06D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3307 -760.3887053346 -1.13D-09 4.16D-09 3.74D-08280943.5
1.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3308 -760.3887053350 -3.43D-10 1.50D-07 3.74D-08281026.4
6.07D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3309 -760.3887053348 2.05D-10 1.58D-08 3.74D-08281102.1
6.36D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3310 -760.3887053335 1.27D-09 1.50D-07 3.74D-08281188.5
6.10D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3311 -760.3887053347 -1.19D-09 2.97D-09 3.74D-08281272.7
1.20D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3312 -760.3887053350 -3.03D-10 1.51D-07 3.74D-08281368.9
6.08D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3313 -760.3887053349 1.17D-10 2.48D-08 3.74D-08281453.3
9.95D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3314 -760.3887053335 1.40D-09 1.35D-07 3.74D-08281537.1
5.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3315 -760.3887053348 -1.33D-09 3.45D-08 3.74D-08281618.8
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3316 -760.3887053351 -2.97D-10 1.20D-07 3.74D-08281700.3
4.88D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3317 -760.3887053347 4.56D-10 1.49D-08 3.74D-08281782.6
5.98D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3318 -760.3887053337 9.52D-10 1.52D-07 3.74D-08281871.2
6.12D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3319 -760.3887053347 -1.03D-09 3.01D-08 3.74D-08281955.6
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3320 -760.3887053354 -6.55D-10 1.25D-07 3.74D-08282039.8
5.15D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3321 -760.3887053345 9.39D-10 4.70D-08 3.74D-08282118.4
1.89D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3322 -760.3887053338 6.15D-10 1.21D-07 3.74D-08282203.8
4.89D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3323 -760.3887053348 -9.98D-10 1.11D-08 3.74D-08282291.2
4.41D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3324 -760.3887053351 -2.61D-10 1.53D-07 3.74D-08282373.8
6.16D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3325 -760.3887053351 2.51D-11 3.49D-08 3.74D-08282454.2
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3326 -760.3887053335 1.53D-09 1.35D-07 3.74D-08282544.1
5.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3327 -760.3887053350 -1.42D-09 4.21D-08 3.74D-08282635.3
1.70D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3328 -760.3887053352 -2.43D-10 1.23D-07 3.74D-08282724.1
4.97D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3329 -760.3887053349 3.57D-10 5.99D-09 3.74D-08282811.3
2.39D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3330 -760.3887053338 1.08D-09 1.55D-07 3.74D-08282892.4
6.21D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3331 -760.3887053349 -1.10D-09 1.91D-08 3.74D-08282977.4
7.63D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3332 -760.3887053353 -4.40D-10 1.55D-07 3.74D-08283063.7
6.25D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3333 -760.3887053349 3.75D-10 1.82D-09 3.74D-08283151.7
7.29D-11 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3334 -760.3887053338 1.16D-09 1.56D-07 3.74D-08283240.5
6.25D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3335 -760.3887053349 -1.16D-09 1.07D-08 3.74D-08283324.4
4.29D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3336 -760.3887053353 -3.96D-10 1.56D-07 3.74D-08283402.4
6.27D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3337 -760.3887053350 2.88D-10 7.94D-09 3.74D-08283482.3
3.32D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3338 -760.3887053339 1.16D-09 1.56D-07 3.74D-08283567.5
6.60D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3339 -760.3887053350 -1.14D-09 1.59D-08 3.74D-08283658.1
6.82D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3340 -760.3887053351 -8.91D-11 1.57D-07 3.74D-08283747.2
6.61D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3341 -760.3887053353 -2.08D-10 5.25D-08 3.74D-08283831.1
2.16D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3342 -760.3887053338 1.47D-09 1.37D-07 3.74D-08283916.9
6.14D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3343 -760.3887053351 -1.30D-09 5.43D-08 3.74D-08284005.3
2.27D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3344 -760.3887053353 -1.93D-10 1.07D-07 3.74D-08284090.5
4.69D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3345 -760.3887053349 4.76D-10 3.05D-08 3.74D-08284174.6
1.26D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3346 -760.3887053341 7.47D-10 7.48D-08 3.74D-08284257.6
4.08D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3347 -760.3887053353 -1.18D-09 1.01D-07 3.74D-08284343.6
4.11D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3348 -760.3887053395 -4.21D-09 1.46D-06 3.74D-08284431.5
5.84D-08 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3349 -760.3887053399 -3.69D-10 3.85D-06 3.74D-08284519.2
1.51D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3350 -760.3887051582 1.82D-07 3.55D-05 3.74D-08284605.5
1.39D-06 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3351 -760.3887053350 -1.77D-07 7.70D-09 3.74D-08284693.4
2.68D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3352 -760.3887054620 -1.27D-07 7.85D-08 3.74D-08284779.0
3.18D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3353 -760.3887053750 8.69D-08 5.51D-08 3.74D-08284867.7
2.92D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3354 -760.3887053584 1.67D-08 5.56D-08 3.74D-08284949.5
2.26D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3355 -760.3887053285 2.99D-08 1.41D-08 3.74D-08285031.3
5.62D-10 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3356 -760.3887053529 -2.45D-08 7.38D-08 3.74D-08285116.2
2.93D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3357 -760.3887053065 4.64D-08 1.75D-07 3.74D-08285202.9
6.98D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3358 -760.3887053107 -4.19D-09 4.26D-07 3.74D-08285291.9
1.71D-08 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3359 -760.3887052910 1.98D-08 1.36D-06 3.74D-08285375.8
5.45D-08 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3360 -760.3887052383 5.27D-08 7.51D-06 3.74D-08285463.0
3.01D-07 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3361 -760.3887054966 -2.58D-07 1.06D-05 3.74D-08285550.0
4.26D-07 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3362 -760.3887053682 1.28D-07 1.97D-07 3.74D-08285631.7
7.30D-09 3.77D-08
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3363 -760.3887053353 3.28D-08 2.84D-08 3.74D-08285722.3
1.20D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3364 -760.3887053353 8.78D-11 3.43D-08 3.74D-08285798.4
1.33D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3365 -760.3887053331 2.18D-09 3.43D-08 3.74D-08285882.4
1.34D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3366 -760.3887053318 1.29D-09 3.44D-08 3.74D-08285964.7
1.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3367 -760.3887053312 5.63D-10 3.45D-08 3.74D-08286053.7
1.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3368 -760.3887053308 4.18D-10 3.46D-08 3.74D-08286136.9
1.35D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3369 -760.3887053307 1.16D-10 3.47D-08 3.74D-08286222.3
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3370 -760.3887053305 1.68D-10 3.48D-08 3.74D-08286304.3
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3371 -760.3887053305 5.00D-12 3.49D-08 3.74D-08286388.2
1.36D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3372 -760.3887053304 8.14D-11 3.51D-08 3.74D-08286470.8
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3373 -760.3887053305 -2.82D-11 3.52D-08 3.74D-08286563.7
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3374 -760.3887053304 5.54D-11 3.53D-08 3.74D-08286648.4
1.37D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3375 -760.3887053304 -3.76D-11 3.54D-08 3.74D-08286740.3
1.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3376 -760.3887053304 3.54D-11 3.55D-08 3.74D-08286825.2
1.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3377 -760.3887053304 -3.30D-11 3.56D-08 3.74D-08286914.5
1.38D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3378 -760.3887053304 3.02D-11 3.57D-08 3.74D-08286996.6
1.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3379 -760.3887053304 -3.08D-11 3.58D-08 3.74D-08287082.7
1.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3380 -760.3887053304 2.86D-11 3.59D-08 3.74D-08287166.5
1.39D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3381 -760.3887053304 -2.50D-11 3.60D-08 3.74D-08287252.0
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3382 -760.3887053304 1.76D-11 3.61D-08 3.74D-08287334.6
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3383 -760.3887053304 -2.40D-11 3.63D-08 3.74D-08287427.4
1.40D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3384 -760.3887053304 2.01D-11 3.64D-08 3.74D-08287505.8
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3385 -760.3887053304 -1.59D-11 3.65D-08 3.74D-08287590.8
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3386 -760.3887053304 1.06D-11 3.66D-08 3.74D-08287674.6
1.41D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3387 -760.3887053304 -9.09D-12 3.67D-08 3.74D-08287751.5
1.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3388 -760.3887053304 8.41D-12 3.68D-08 3.74D-08287834.0
1.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3389 -760.3887053304 -1.58D-11 3.69D-08 3.74D-08287916.8
1.42D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3390 -760.3887053304 1.56D-11 3.71D-08 3.74D-08288003.6
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3391 -760.3887053304 -1.17D-11 3.72D-08 3.74D-08288087.5
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3392 -760.3887053304 -1.36D-12 3.73D-08 3.74D-08288169.3
1.43D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3393 -760.3887053304 -1.71D-12 3.74D-08 3.74D-08288253.2
1.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3394 -760.3887053304 4.32D-12 3.75D-08 3.74D-08288339.8
1.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3395 -760.3887053304 -3.52D-12 3.77D-08 3.74D-08288424.1
1.44D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3396 -760.3887053304 -1.93D-12 3.78D-08 3.74D-08288510.0
1.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3397 -760.3887053304 -3.18D-12 3.79D-08 3.74D-08288593.9
1.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3398 -760.3887053304 -3.41D-13 3.80D-08 3.74D-08288677.1
1.45D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3399 -760.3887053304 3.87D-12 3.81D-08 3.74D-08288760.4
1.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3400 -760.3887053304 -1.02D-11 3.83D-08 3.74D-08288845.5
1.46D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3401 -760.3887053304 4.66D-12 3.84D-08 3.74D-08288928.5
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3402 -760.3887053304 -2.50D-12 3.85D-08 3.74D-08289012.4
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3403 -760.3887053304 2.61D-12 3.86D-08 3.74D-08289097.3
1.47D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3404 -760.3887053304 7.96D-13 3.88D-08 3.74D-08289184.0
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3405 -760.3887053304 -7.62D-12 3.89D-08 3.74D-08289270.1
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3406 -760.3887053304 1.82D-12 3.90D-08 3.74D-08289354.0
1.48D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3407 -760.3887053304 -3.41D-12 3.91D-08 3.74D-08289434.5
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3408 -760.3887053304 2.05D-12 3.93D-08 3.74D-08289522.3
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3409 -760.3887053305 -1.01D-11 3.94D-08 3.74D-08289607.5
1.49D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3410 -760.3887053305 -7.96D-13 3.95D-08 3.74D-08289690.6
1.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3411 -760.3887053305 3.75D-12 3.96D-08 3.74D-08289774.8
1.50D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3412 -760.3887053305 -1.93D-12 3.98D-08 3.74D-08289860.0
1.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3413 -760.3887053305 -2.39D-12 3.99D-08 3.74D-08289943.0
1.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3414 -760.3887053305 -3.87D-12 4.00D-08 3.74D-08290027.0
1.51D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3415 -760.3887053305 -5.23D-12 4.02D-08 3.74D-08290113.4
1.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3416 -760.3887053305 4.09D-12 4.03D-08 3.74D-08290199.2
1.52D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3417 -760.3887053305 -5.68D-12 4.04D-08 3.74D-08290283.9
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3418 -760.3887053305 4.43D-12 4.06D-08 3.74D-08290373.1
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3419 -760.3887053305 -9.09D-12 4.07D-08 3.74D-08290458.1
1.53D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3420 -760.3887053305 3.52D-12 4.08D-08 3.74D-08290541.3
1.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3421 -760.3887053305 -5.91D-12 4.10D-08 3.74D-08290624.8
1.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3422 -760.3887053305 3.52D-12 4.11D-08 3.74D-08290708.9
1.54D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3423 -760.3887053305 -3.41D-12 4.12D-08 3.74D-08290791.7
1.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3424 -760.3887053305 1.59D-12 4.14D-08 3.74D-08290873.8
1.55D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3425 -760.3887053305 1.59D-12 4.15D-08 3.74D-08290959.4
1.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3426 -760.3887053305 -6.71D-12 4.17D-08 3.74D-08291047.1
1.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3427 -760.3887053305 -3.18D-12 4.18D-08 3.74D-08291126.0
1.56D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3428 -760.3887053305 -3.41D-13 4.19D-08 3.74D-08291212.8
1.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3429 -760.3887053305 -5.68D-13 4.21D-08 3.74D-08291300.8
1.57D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3430 -760.3887053305 -7.39D-12 4.22D-08 3.74D-08291383.8
1.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3431 -760.3887053305 -4.89D-12 4.24D-08 3.74D-08291469.2
1.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3432 -760.3887053305 1.36D-12 4.25D-08 3.74D-08291554.3
1.58D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3433 -760.3887053305 6.37D-12 4.26D-08 3.74D-08291634.6
1.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3434 -760.3887053305 -3.87D-12 4.28D-08 3.74D-08291716.4
1.59D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3435 -760.3887053305 5.46D-12 4.29D-08 3.74D-08291801.9
1.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3436 -760.3887053305 -1.49D-11 4.31D-08 3.74D-08291883.7
1.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3437 -760.3887053305 4.21D-12 4.32D-08 3.74D-08291980.1
1.60D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3438 -760.3887053305 -7.96D-13 4.34D-08 3.74D-08292064.3
1.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
d= 0,ls=0.0,diis 3439 -760.3887053305 -2.27D-13 4.35D-08 3.74D-08292153.2
1.61D-09 3.77D-08
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00
1, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.506000 4 C s 159 -33.873887 6 C s
130 -19.301701 5 C s 131 17.228428 5 C px
198 17.143863 8 C s 162 11.512785 6 C pz
102 10.263353 4 C px 43 -9.632573 2 C s
285 6.903282 11 N s 132 -6.553688 5 C py
Vector 74 Occ=0.000000D+00 E= 2.121175D-01
MO Center= 1.1D+00, -6.6D-03, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.779521 4 C s 43 -28.397831 2 C s
198 -26.935667 8 C s 130 13.274701 5 C s
161 -10.873058 6 C py 132 -9.656355 5 C py
162 9.479461 6 C pz 104 8.858546 4 C pz
285 8.610841 11 N s 200 -6.517629 8 C py
Vector 75 Occ=0.000000D+00 E= 2.183261D-01
MO Center= 1.1D+00, -2.7D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.944639 8 C s 101 14.506931 4 C s
285 -9.327316 11 N s 160 7.701256 6 C px
162 7.554326 6 C pz 178 -7.476041 7 H s
155 6.179708 6 C s 43 -5.534580 2 C s
159 -5.375416 6 C s 200 5.321725 8 C py
Vector 76 Occ=0.000000D+00 E= 2.273257D-01
MO Center= 3.8D-01, 4.8D-02, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.722561 2 C s 198 -8.587193 8 C s
161 -7.536562 6 C py 162 -4.853871 6 C pz
304 -4.278425 12 H s 199 -4.242017 8 C px
285 4.209402 11 N s 14 -4.087356 1 O s
159 -4.061523 6 C s 324 3.842436 14 H s
Vector 77 Occ=0.000000D+00 E= 2.349415D-01
MO Center= -3.2D-01, -5.7D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.499465 8 C s 130 -11.456064 5 C s
159 -9.336112 6 C s 161 7.174969 6 C py
43 6.527047 2 C s 133 -4.608591 5 C pz
194 -3.447699 8 C s 200 3.267408 8 C py
160 3.109071 6 C px 126 2.795110 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420290D-01
MO Center= -7.1D-02, 5.7D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.296327 4 C s 198 -9.931354 8 C s
43 -9.572683 2 C s 104 7.132030 4 C pz
130 7.094250 5 C s 132 -6.820321 5 C py
133 -6.637440 5 C pz 334 4.636690 15 H s
344 -4.128863 16 H s 343 -3.961320 16 H s
Vector 79 Occ=0.000000D+00 E= 2.458886D-01
MO Center= -4.5D-01, -7.7D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.765410 4 C s 43 -8.626979 2 C s
159 -5.821224 6 C s 39 -5.093441 2 C s
194 4.655923 8 C s 14 4.128084 1 O s
131 3.794531 5 C px 285 -3.462957 11 N s
227 -3.082867 9 O s 198 2.748786 8 C s
Vector 80 Occ=0.000000D+00 E= 2.535481D-01
MO Center= -3.4D-01, 3.1D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.401870 2 C s 198 -14.400224 8 C s
101 -9.965291 4 C s 161 -9.062151 6 C py
104 -5.948920 4 C pz 285 5.612574 11 N s
133 5.032168 5 C pz 46 -4.587493 2 C pz
103 -3.951117 4 C py 131 3.739182 5 C px
Vector 81 Occ=0.000000D+00 E= 2.622402D-01
MO Center= -6.0D-02, 8.7D-01, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.385727 2 C s 101 -20.858223 4 C s
104 -9.807740 4 C pz 159 7.295129 6 C s
131 7.043665 5 C px 46 -6.805156 2 C pz
344 -6.259042 16 H s 44 5.701663 2 C px
178 -5.261978 7 H s 14 -5.055783 1 O s
Vector 82 Occ=0.000000D+00 E= 2.659296D-01
MO Center= 3.0D-01, 5.8D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.335755 5 C s 159 18.303404 6 C s
43 -14.404272 2 C s 198 -11.025501 8 C s
285 -8.533982 11 N s 102 -7.580361 4 C px
131 -6.970193 5 C px 103 6.925853 4 C py
101 -6.298090 4 C s 126 -5.034596 5 C s
Vector 83 Occ=0.000000D+00 E= 2.723944D-01
MO Center= 9.0D-01, -7.7D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.183228 4 C s 159 -10.734007 6 C s
285 9.992691 11 N s 178 6.114156 7 H s
130 -5.821685 5 C s 160 -5.487422 6 C px
131 4.558888 5 C px 133 3.853206 5 C pz
132 3.814710 5 C py 334 -3.584967 15 H s
Vector 84 Occ=0.000000D+00 E= 2.838812D-01
MO Center= 2.3D-01, -6.9D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.257574 4 C s 159 -22.534594 6 C s
43 -18.626063 2 C s 198 14.042815 8 C s
130 -10.823425 5 C s 162 8.511841 6 C pz
104 8.323112 4 C pz 161 7.695180 6 C py
131 6.499916 5 C px 285 5.898236 11 N s
Vector 85 Occ=0.000000D+00 E= 2.920598D-01
MO Center= 2.7D-01, -2.7D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.815377 8 C s 159 -23.633741 6 C s
130 -20.480309 5 C s 101 19.040111 4 C s
285 12.944009 11 N s 162 11.848232 6 C pz
160 -9.376597 6 C px 161 8.131326 6 C py
178 -7.520285 7 H s 43 -7.385470 2 C s
Vector 86 Occ=0.000000D+00 E= 2.947745D-01
MO Center= -3.4D-01, 5.6D-02, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.967491 4 C s 159 -31.941163 6 C s
198 22.506425 8 C s 130 -19.724670 5 C s
43 -9.654664 2 C s 131 6.528602 5 C px
200 6.349938 8 C py 285 6.214059 11 N s
102 5.390413 4 C px 161 4.627872 6 C py
Vector 87 Occ=0.000000D+00 E= 3.009001D-01
MO Center= -1.1D-01, -4.8D-01, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.598328 4 C s 43 -13.961647 2 C s
160 -9.516152 6 C px 285 8.709529 11 N s
159 -8.562281 6 C s 162 6.693182 6 C pz
103 6.632495 4 C py 131 5.623231 5 C px
324 5.530581 14 H s 132 -5.349191 5 C py
Vector 88 Occ=0.000000D+00 E= 3.069530D-01
MO Center= 5.4D-01, -1.1D+00, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.675441 11 N s 131 -3.851216 5 C px
200 -3.750245 8 C py 353 -3.720068 17 H s
363 -3.405147 18 H s 101 -3.354298 4 C s
43 3.308943 2 C s 103 -2.456309 4 C py
198 -2.350806 8 C s 155 -2.228592 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111808D-01
MO Center= -3.5D-01, -6.2D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.056808 4 C s 159 -13.145387 6 C s
198 12.171625 8 C s 43 -7.681470 2 C s
160 6.676082 6 C px 161 6.224372 6 C py
103 -6.003747 4 C py 130 -6.015684 5 C s
285 -5.943571 11 N s 303 5.537177 12 H s
Vector 90 Occ=0.000000D+00 E= 3.163716D-01
MO Center= -1.1D+00, -2.3D-01, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.758459 4 C s 43 -10.434476 2 C s
159 -9.532987 6 C s 160 7.432412 6 C px
130 -4.719144 5 C s 198 4.267368 8 C s
324 -4.046801 14 H s 14 3.991688 1 O s
39 -3.948971 2 C s 304 3.874168 12 H s
Vector 91 Occ=0.000000D+00 E= 3.221223D-01
MO Center= -3.5D-01, -1.2D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.745785 4 C s 198 -8.046453 8 C s
162 7.726986 6 C pz 43 -7.684221 2 C s
159 -6.939040 6 C s 103 -4.517529 4 C py
324 -4.377346 14 H s 161 -4.302703 6 C py
256 3.814111 10 O s 45 3.696304 2 C py
Vector 92 Occ=0.000000D+00 E= 3.290811D-01
MO Center= -2.2D-01, 2.3D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.373654 4 C s 43 -16.222913 2 C s
162 11.026420 6 C pz 160 -9.522560 6 C px
159 -9.383369 6 C s 303 6.693065 12 H s
198 6.052092 8 C s 256 5.258255 10 O s
131 4.694784 5 C px 14 -4.649680 1 O s
Vector 93 Occ=0.000000D+00 E= 3.315089D-01
MO Center= -7.3D-02, 9.7D-01, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.536833 4 C s 43 -20.485781 2 C s
159 -10.295511 6 C s 104 5.576942 4 C pz
103 -4.554329 4 C py 46 4.515334 2 C pz
334 -4.246085 15 H s 131 4.104191 5 C px
130 3.628156 5 C s 45 3.577948 2 C py
Vector 94 Occ=0.000000D+00 E= 3.406640D-01
MO Center= -8.8D-01, -5.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.330204 8 C s 43 -8.442189 2 C s
103 7.497206 4 C py 161 7.481206 6 C py
102 -6.956255 4 C px 101 -6.123104 4 C s
314 -6.063519 13 H s 160 -4.561765 6 C px
131 -4.533216 5 C px 201 4.250385 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.429706D-01
MO Center= -8.5D-01, -2.8D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.153590 4 C s 198 17.964061 8 C s
159 -17.310448 6 C s 130 -11.395122 5 C s
160 7.094862 6 C px 161 6.034230 6 C py
285 -5.413510 11 N s 256 -3.953139 10 O s
102 3.925304 4 C px 103 3.852153 4 C py
Vector 96 Occ=0.000000D+00 E= 3.568999D-01
MO Center= -9.3D-01, 9.9D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.433561 4 C s 285 7.098981 11 N s
178 5.897982 7 H s 162 -5.376900 6 C pz
46 -4.984772 2 C pz 160 -4.891424 6 C px
43 4.821902 2 C s 131 4.810797 5 C px
102 4.575584 4 C px 227 -4.294499 9 O s
Vector 97 Occ=0.000000D+00 E= 3.651694D-01
MO Center= -7.8D-01, 5.3D-01, 8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 14.225202 11 N s 43 13.750321 2 C s
101 -10.682705 4 C s 160 -6.148242 6 C px
130 -5.258270 5 C s 104 -4.943860 4 C pz
103 4.471317 4 C py 303 4.449578 12 H s
72 -3.982613 3 O s 131 3.819796 5 C px
Vector 98 Occ=0.000000D+00 E= 3.781159D-01
MO Center= -2.1D-01, 6.9D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.270261 5 C s 198 -26.522078 8 C s
159 23.738348 6 C s 43 -20.231281 2 C s
101 17.785737 4 C s 161 -9.499933 6 C py
285 -7.435623 11 N s 46 7.177201 2 C pz
178 -7.059458 7 H s 177 -6.621189 7 H s
Vector 99 Occ=0.000000D+00 E= 3.834726D-01
MO Center= -2.4D-01, 1.2D+00, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.703602 2 C s 130 -9.413789 5 C s
159 -9.281994 6 C s 72 -7.093926 3 O s
285 -6.633635 11 N s 102 5.322640 4 C px
131 5.015054 5 C px 324 4.293361 14 H s
46 -4.107076 2 C pz 162 4.068085 6 C pz
Vector 100 Occ=0.000000D+00 E= 3.938579D-01
MO Center= 6.3D-01, -5.6D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.576624 4 C s 159 -24.849119 6 C s
198 -16.001242 8 C s 256 14.862696 10 O s
131 13.229049 5 C px 102 10.983546 4 C px
285 11.031829 11 N s 162 8.735318 6 C pz
132 -8.284809 5 C py 130 -7.532100 5 C s
Vector 101 Occ=0.000000D+00 E= 4.030937D-01
MO Center= -5.1D-01, -7.0D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.646671 4 C s 159 -18.268041 6 C s
130 -11.135070 5 C s 285 11.178244 11 N s
162 9.202507 6 C pz 256 8.369926 10 O s
131 7.716435 5 C px 132 -7.135244 5 C py
43 -7.006493 2 C s 102 6.104836 4 C px
Vector 102 Occ=0.000000D+00 E= 4.122619D-01
MO Center= -8.2D-02, -1.8D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.278167 4 C s 159 -17.790759 6 C s
198 -14.550154 8 C s 285 12.692875 11 N s
43 11.603817 2 C s 14 -10.845425 1 O s
131 10.548454 5 C px 102 9.433587 4 C px
161 -8.873252 6 C py 130 -6.466045 5 C s
Vector 103 Occ=0.000000D+00 E= 4.246063D-01
MO Center= -3.1D-01, -2.3D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.714983 4 C s 43 23.474553 2 C s
14 -13.591258 1 O s 159 8.976334 6 C s
303 8.614500 12 H s 39 7.115720 2 C s
285 -5.616389 11 N s 227 -5.395800 9 O s
198 4.284890 8 C s 45 -3.917170 2 C py
Vector 104 Occ=0.000000D+00 E= 4.350652D-01
MO Center= -2.6D-01, 3.2D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.584474 4 C s 159 -11.498677 6 C s
14 -6.059863 1 O s 102 5.292299 4 C px
130 -5.148408 5 C s 131 4.868127 5 C px
126 -4.648475 5 C s 132 -4.638987 5 C py
285 4.110270 11 N s 160 -2.588266 6 C px
Vector 105 Occ=0.000000D+00 E= 4.518170D-01
MO Center= 2.9D-01, -6.1D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.292850 4 C s 285 9.012948 11 N s
256 -5.915729 10 O s 162 5.329850 6 C pz
39 5.123651 2 C s 160 -4.668052 6 C px
199 4.094888 8 C px 303 -4.080380 12 H s
133 -3.995680 5 C pz 103 3.673572 4 C py
Vector 106 Occ=0.000000D+00 E= 4.658327D-01
MO Center= -5.0D-01, 1.3D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.715378 2 C s 14 -8.198183 1 O s
285 -7.270032 11 N s 103 6.483204 4 C py
39 5.706890 2 C s 160 4.938223 6 C px
130 -4.888388 5 C s 101 -4.759771 4 C s
132 -4.748750 5 C py 227 4.366628 9 O s
Vector 107 Occ=0.000000D+00 E= 4.689125D-01
MO Center= -1.8D-01, 2.8D-01, -3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.908084 8 C s 159 -23.800468 6 C s
130 -20.208396 5 C s 101 18.042233 4 C s
97 10.685067 4 C s 200 7.478949 8 C py
131 7.416248 5 C px 227 -6.543638 9 O s
161 5.870897 6 C py 194 4.481250 8 C s
Vector 108 Occ=0.000000D+00 E= 4.768159D-01
MO Center= 8.7D-01, 1.5D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.435496 8 C s 101 -7.906424 4 C s
285 -6.173630 11 N s 256 -5.917088 10 O s
194 5.871137 8 C s 126 4.691377 5 C s
161 4.660611 6 C py 227 -4.575148 9 O s
200 4.470083 8 C py 132 4.426989 5 C py
Vector 109 Occ=0.000000D+00 E= 4.959406D-01
MO Center= -9.4D-01, 1.0D+00, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.736276 3 O s 39 -5.795180 2 C s
43 -5.655176 2 C s 103 4.764173 4 C py
101 -4.714667 4 C s 155 4.281296 6 C s
133 -4.059762 5 C pz 41 -3.484006 2 C py
323 3.256533 14 H s 161 3.085397 6 C py
Vector 110 Occ=0.000000D+00 E= 5.024854D-01
MO Center= 1.5D-02, 9.7D-01, -4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.306666 2 C s 155 10.093914 6 C s
194 -6.985103 8 C s 39 6.259446 2 C s
133 -5.789311 5 C pz 14 -5.469411 1 O s
344 -4.371515 16 H s 285 -3.750694 11 N s
72 -3.533969 3 O s 303 3.288811 12 H s
center of mass
--------------
x = -0.05412449 y = -0.03036889 z = 0.03669180
moments of inertia (a.u.)
------------------
1482.725960884332 525.238336740458 421.426392201249
525.238336740458 1527.417099979789 -318.393265003540
421.426392201249 -318.393265003540 2202.624267846104
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.141333 0.136008 0.136008 1.869318
1 0 1 0 0.139454 -0.299310 -0.299310 0.738074
1 0 0 1 -1.022981 -0.096829 -0.096829 -0.829323
2 2 0 0 -40.245211 -328.925594 -328.925594 617.605977
2 1 1 0 3.906423 134.999296 134.999296 -266.092169
2 1 0 1 5.462336 109.133368 109.133368 -212.804400
2 0 2 0 -54.108083 -307.982497 -307.982497 561.856911
2 0 1 1 -6.621099 -79.104568 -79.104568 151.588037
2 0 0 2 -46.692243 -133.673169 -133.673169 220.654095
Line search:
step= 1.00 grad=-1.4D-05 hess= 2.4D-06 energy= -551.617288 mode=downhill
new step= 2.97 predicted energy= -551.617297
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.69854627 0.13036825 1.46194522
2 C 6.0000 -1.52945786 1.24900337 0.74947879
3 O 8.0000 -1.68653042 2.32838753 1.24402478
4 C 6.0000 -1.07863449 1.06895639 -0.69135431
5 C 6.0000 0.45101310 1.01146426 -0.78172574
6 C 6.0000 1.12958732 -0.11000793 0.02122218
7 H 1.0000 0.88387000 0.00891385 1.07759517
8 C 6.0000 0.56508226 -1.46861224 -0.40783001
9 O 8.0000 -0.54604182 -1.83517798 -0.11058216
10 O 8.0000 1.37121242 -2.19889408 -1.15434707
11 N 7.0000 2.57466258 -0.09045809 -0.22118863
12 H 1.0000 -1.46991736 -0.65806829 0.93212834
13 H 1.0000 -1.42396857 1.93908648 -1.24286402
14 H 1.0000 -1.52358370 0.17635931 -1.12676027
15 H 1.0000 0.85638004 1.95608995 -0.41474464
16 H 1.0000 0.74309254 0.91155243 -1.82961269
17 H 1.0000 2.21214290 -1.69999134 -1.20108556
18 H 1.0000 3.10090181 -0.26752213 0.62415449
19 H 1.0000 2.87550604 0.80318910 -0.58677356
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 572.7907695305
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.9338604450 0.8290145057 -0.8488867335
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.07907E-06
Largest S eigenvalue : 6.07907E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.08D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 449.1
Time prior to 1st pass: 449.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6172389358 -1.12D+03 1.01D-04 3.36D-04 454.9
d= 0,ls=0.0,diis 2 -551.6172953930 -5.65D-05 1.50D-05 1.11D-05 460.8
d= 0,ls=0.0,diis 3 -551.6172980003 -2.61D-06 5.16D-06 2.28D-06 466.7
d= 0,ls=0.0,diis 4 -551.6172981937 -1.93D-07 2.40D-06 1.63D-06 472.6
Total DFT energy = -551.617298193720
One electron energy = -1888.714937153317
Coulomb energy = 835.972322159775
Exchange-Corr. energy = -71.665452730672
Nuclear repulsion energy = 572.790769530494
Numeric. integr. density = 78.000055829422
Total iterative time = 23.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056995D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566410 4 C s 89 0.453240 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263949D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397851 10 O s 219 0.249963 9 O s
252 0.245703 10 O s 190 0.228410 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226479D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390029 1 O s 64 0.263488 3 O s
10 0.234881 1 O s 35 0.233169 2 C s
68 0.155102 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174821D+00
MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.404404 9 O s 248 -0.306525 10 O s
223 0.298438 9 O s 252 -0.199658 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138418D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394692 3 O s 6 -0.330546 1 O s
68 0.271017 3 O s 10 -0.214373 1 O s
Vector 15 Occ=2.000000D+00 E=-1.052999D+00
MO Center= 2.1D+00, -1.6D-02, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.420102 11 N s 281 0.226810 11 N s
151 0.222320 6 C s
Vector 16 Occ=2.000000D+00 E=-9.237046D-01
MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.305124 5 C s 93 0.265495 4 C s
277 -0.173951 11 N s
Vector 17 Occ=2.000000D+00 E=-8.336774D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.289840 6 C s 93 -0.262403 4 C s
277 -0.162062 11 N s 190 0.161182 8 C s
Vector 18 Occ=2.000000D+00 E=-7.587063D-01
MO Center= 2.2D-01, 3.7D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299187 5 C s 190 -0.200813 8 C s
93 -0.169556 4 C s 35 -0.163371 2 C s
Vector 19 Occ=2.000000D+00 E=-7.214391D-01
MO Center= 9.2D-01, -1.5D+00, -6.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.261797 10 O px 190 -0.195355 8 C s
245 0.176162 10 O px 253 0.166613 10 O px
Vector 20 Occ=2.000000D+00 E=-6.952211D-01
MO Center= -1.2D+00, 2.5D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284269 1 O py 35 0.250868 2 C s
4 0.191250 1 O py 12 0.175500 1 O py
Vector 21 Occ=2.000000D+00 E=-6.442212D-01
MO Center= 7.3D-01, -2.6D-01, -2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.155787 8 C s
Vector 22 Occ=2.000000D+00 E=-6.236749D-01
MO Center= 1.3D+00, 9.4D-02, -5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170182 11 N pz 362 0.159457 18 H s
Vector 23 Occ=2.000000D+00 E=-6.025900D-01
MO Center= 8.3D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183133 11 N px 152 0.168642 6 C px
156 0.150351 6 C px
Vector 24 Occ=2.000000D+00 E=-5.909588D-01
MO Center= -2.8D-01, 3.0D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.166272 2 C s
Vector 25 Occ=2.000000D+00 E=-5.766347D-01
MO Center= 1.6D-01, -5.7D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201206 9 O px 224 0.150992 9 O px
Vector 26 Occ=2.000000D+00 E=-5.537519D-01
MO Center= 4.1D-01, -6.9D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176419 10 O pz 191 0.168552 8 C px
Vector 27 Occ=2.000000D+00 E=-5.420385D-01
MO Center= -7.5D-01, 3.6D-01, 3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.262233 4 C s 9 -0.189394 1 O pz
43 -0.162299 2 C s 159 -0.163031 6 C s
Vector 28 Occ=2.000000D+00 E=-5.329789D-01
MO Center= -6.0D-01, 8.1D-01, 5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.196621 4 C s 36 -0.159329 2 C px
66 -0.151295 3 O py
Vector 29 Occ=2.000000D+00 E=-5.214629D-01
MO Center= -2.8D-01, 5.4D-01, 5.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.170596 10 O py
Vector 30 Occ=2.000000D+00 E=-4.934063D-01
MO Center= -2.3D-02, -2.3D-01, -3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.153500 5 C s
Vector 31 Occ=2.000000D+00 E=-4.778598D-01
MO Center= -1.9D-01, 1.9D-02, -9.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.250882 5 C s 159 0.249712 6 C s
198 -0.228344 8 C s 250 0.172084 10 O py
Vector 32 Occ=2.000000D+00 E=-4.640701D-01
MO Center= -1.0D-02, 4.8D-01, -3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.161662 8 C s
Vector 33 Occ=2.000000D+00 E=-4.493545D-01
MO Center= -1.2D-01, 5.0D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.212989 5 C px 94 0.201428 4 C px
127 -0.177060 5 C px
Vector 34 Occ=2.000000D+00 E=-4.298589D-01
MO Center= -7.4D-01, 7.0D-01, 4.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.204399 1 O pz 13 0.164915 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.174831D-01
MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.339465 4 C s 159 -0.299455 6 C s
222 -0.258005 9 O pz 226 -0.232387 9 O pz
251 0.231113 10 O pz 255 0.216381 10 O pz
130 -0.192308 5 C s 218 -0.172682 9 O pz
247 0.154391 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.017615D-01
MO Center= 1.3D+00, -6.1D-01, -2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.193886 9 O py 280 0.189370 11 N pz
225 0.186791 9 O py 284 0.183896 11 N pz
283 0.181770 11 N py 279 0.172713 11 N py
281 -0.153161 11 N s
Vector 37 Occ=2.000000D+00 E=-3.879602D-01
MO Center= -1.5D+00, 1.1D+00, 1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.287176 3 O px 7 0.264271 1 O px
11 0.259314 1 O px 69 -0.251877 3 O px
61 -0.191956 3 O px 3 0.177765 1 O px
Vector 38 Occ=2.000000D+00 E=-3.614271D-01
MO Center= 8.6D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.225044 9 O py 225 0.222766 9 O py
281 0.174156 11 N s 283 -0.172877 11 N py
279 -0.171847 11 N py 155 0.170060 6 C s
217 0.153772 9 O py
Vector 39 Occ=2.000000D+00 E=-3.471809D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.454634 4 C s 67 -0.343037 3 O pz
71 -0.316114 3 O pz 159 -0.279280 6 C s
63 -0.233165 3 O pz 43 -0.195221 2 C s
Vector 40 Occ=0.000000D+00 E=-2.308180D-02
MO Center= 3.3D+00, 4.9D-01, -9.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.826973 2 C s 159 1.701588 6 C s
160 1.386338 6 C px 130 1.187442 5 C s
364 -1.178927 18 H s 374 -1.039689 19 H s
198 0.829308 8 C s 344 -0.791526 16 H s
334 -0.728365 15 H s 101 -0.634167 4 C s
Vector 41 Occ=0.000000D+00 E=-3.497067D-03
MO Center= 9.7D-01, 9.3D-01, -1.4D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.483047 4 C s 344 -2.327228 16 H s
198 1.939903 8 C s 314 -1.593588 13 H s
159 -1.368543 6 C s 364 1.234689 18 H s
178 1.172245 7 H s 133 -0.866548 5 C pz
161 0.763823 6 C py 131 0.644978 5 C px
Vector 42 Occ=0.000000D+00 E= 6.081037D-03
MO Center= 1.5D+00, 1.7D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.999900 8 C s 334 2.311037 15 H s
43 -1.730367 2 C s 130 -1.701229 5 C s
161 1.683995 6 C py 178 1.651755 7 H s
354 -1.523500 17 H s 159 -1.370358 6 C s
131 -1.298086 5 C px 133 -1.221536 5 C pz
Vector 43 Occ=0.000000D+00 E= 7.504653D-03
MO Center= 7.4D-01, 7.9D-02, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.128248 8 C s 178 -2.512382 7 H s
374 1.986236 19 H s 130 -1.817224 5 C s
162 1.464036 6 C pz 200 1.384592 8 C py
324 -1.376507 14 H s 159 -1.356911 6 C s
161 1.313675 6 C py 43 1.297302 2 C s
Vector 44 Occ=0.000000D+00 E= 1.969187D-02
MO Center= 6.1D-01, -7.7D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.933900 4 C s 354 2.029326 17 H s
314 -1.979292 13 H s 198 -1.191877 8 C s
199 -1.057830 8 C px 159 -0.921065 6 C s
103 0.872324 4 C py 324 -0.809612 14 H s
43 0.764026 2 C s 132 -0.701857 5 C py
Vector 45 Occ=0.000000D+00 E= 3.263732D-02
MO Center= -4.4D-01, -2.0D-02, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.126758 6 C s 101 8.750688 4 C s
130 -6.158546 5 C s 198 5.521034 8 C s
344 3.946348 16 H s 324 -3.705254 14 H s
131 2.555861 5 C px 103 -2.448330 4 C py
178 2.458857 7 H s 102 2.348863 4 C px
Vector 46 Occ=0.000000D+00 E= 3.351127D-02
MO Center= 1.1D+00, 2.9D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.193626 4 C s 178 3.478698 7 H s
314 -3.462180 13 H s 160 2.855014 6 C px
43 -2.754233 2 C s 364 -2.486916 18 H s
159 -2.202788 6 C s 344 1.951949 16 H s
103 1.600190 4 C py 133 1.486703 5 C pz
Vector 47 Occ=0.000000D+00 E= 3.575944D-02
MO Center= 8.7D-01, 4.2D-01, -9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.267734 4 C s 198 -5.593674 8 C s
43 -3.871342 2 C s 314 3.484079 13 H s
334 3.091344 15 H s 324 -2.944706 14 H s
103 -2.672872 4 C py 354 2.338156 17 H s
130 2.254540 5 C s 344 -2.223090 16 H s
Vector 48 Occ=0.000000D+00 E= 4.619927D-02
MO Center= 7.3D-02, 1.4D-01, 4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.266020 2 C s 198 5.627985 8 C s
130 -5.263722 5 C s 334 5.180055 15 H s
324 4.627737 14 H s 101 -4.071343 4 C s
103 3.524830 4 C py 344 -3.120026 16 H s
314 -2.992796 13 H s 132 -2.915170 5 C py
Vector 49 Occ=0.000000D+00 E= 5.003014D-02
MO Center= -7.6D-01, 4.7D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.697731 4 C s 178 -3.943639 7 H s
131 3.317386 5 C px 162 2.882431 6 C pz
344 -2.802889 16 H s 132 -2.659541 5 C py
334 2.113167 15 H s 102 1.964668 4 C px
198 -1.969922 8 C s 304 1.777142 12 H s
Vector 50 Occ=0.000000D+00 E= 5.531386D-02
MO Center= -2.3D-01, 4.8D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -4.324913 8 C s 43 4.294919 2 C s
285 3.604534 11 N s 160 -3.060835 6 C px
334 2.994445 15 H s 178 -2.632399 7 H s
131 2.596554 5 C px 200 -2.573224 8 C py
161 -2.505150 6 C py 132 -2.247885 5 C py
Vector 51 Occ=0.000000D+00 E= 6.700759D-02
MO Center= 7.0D-02, 3.0D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.122527 2 C s 198 -5.232068 8 C s
101 -4.372664 4 C s 178 4.273448 7 H s
159 3.681731 6 C s 130 3.183007 5 C s
314 3.176388 13 H s 364 -3.117232 18 H s
161 -2.956199 6 C py 344 -2.957831 16 H s
Vector 52 Occ=0.000000D+00 E= 7.903936D-02
MO Center= 6.7D-01, -1.7D-01, -3.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.711540 11 N s 101 -4.557653 4 C s
131 -3.691972 5 C px 160 -3.702061 6 C px
178 3.317259 7 H s 324 -2.787616 14 H s
374 2.308242 19 H s 198 -2.292855 8 C s
130 -2.266763 5 C s 200 -1.960004 8 C py
Vector 53 Occ=0.000000D+00 E= 8.300760D-02
MO Center= -1.1D+00, 3.1D-01, 3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.090132 4 C s 43 -10.581826 2 C s
130 4.076783 5 C s 104 3.344530 4 C pz
46 3.299243 2 C pz 162 3.315732 6 C pz
200 -3.243913 8 C py 45 3.129808 2 C py
160 -2.727026 6 C px 198 -2.696711 8 C s
Vector 54 Occ=0.000000D+00 E= 9.053059D-02
MO Center= -3.3D-03, -1.7D-01, -5.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.626934 4 C s 159 -8.030641 6 C s
160 -7.354567 6 C px 43 -7.175000 2 C s
285 5.896771 11 N s 324 3.638458 14 H s
178 3.552349 7 H s 130 -3.233443 5 C s
314 -2.818062 13 H s 46 2.723809 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.520181D-02
MO Center= 1.7D-01, -2.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.578415 8 C s 43 9.861888 2 C s
101 -7.691176 4 C s 130 -7.673672 5 C s
161 7.576552 6 C py 104 -5.449238 4 C pz
200 3.613244 8 C py 285 -3.156297 11 N s
324 -3.027223 14 H s 199 2.949628 8 C px
Vector 56 Occ=0.000000D+00 E= 9.890381D-02
MO Center= -2.2D-02, 2.5D-01, -2.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.272999 6 C s 101 6.217460 4 C s
43 4.262648 2 C s 130 -3.973647 5 C s
161 -3.778331 6 C py 102 3.182662 4 C px
131 2.999977 5 C px 200 2.809937 8 C py
72 -2.634682 3 O s 160 1.773043 6 C px
Vector 57 Occ=0.000000D+00 E= 1.040733D-01
MO Center= -5.3D-01, 2.5D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.659281 4 C s 159 -8.803367 6 C s
131 8.054090 5 C px 162 5.053664 6 C pz
102 4.403214 4 C px 43 -3.923233 2 C s
201 -3.414483 8 C pz 161 -3.328983 6 C py
46 3.267030 2 C pz 344 -2.511195 16 H s
Vector 58 Occ=0.000000D+00 E= 1.093148D-01
MO Center= 5.8D-01, 1.7D-01, -8.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.694954 6 C s 130 15.555730 5 C s
198 -13.791655 8 C s 101 -12.278021 4 C s
160 8.139197 6 C px 285 -7.134316 11 N s
162 -5.384983 6 C pz 199 -5.219860 8 C px
102 -4.775358 4 C px 131 -4.249755 5 C px
Vector 59 Occ=0.000000D+00 E= 1.182621D-01
MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.738048 8 C s 43 11.486089 2 C s
161 4.451233 6 C py 101 -4.320590 4 C s
314 -4.236382 13 H s 132 3.780409 5 C py
344 -3.760813 16 H s 133 -3.677218 5 C pz
334 -3.544369 15 H s 200 3.126429 8 C py
Vector 60 Occ=0.000000D+00 E= 1.226615D-01
MO Center= 8.6D-01, 3.5D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.683412 4 C s 159 -15.554377 6 C s
131 8.733380 5 C px 130 -7.708378 5 C s
178 7.259153 7 H s 43 -3.814667 2 C s
162 -3.526782 6 C pz 102 3.437582 4 C px
304 2.587046 12 H s 160 -2.331390 6 C px
Vector 61 Occ=0.000000D+00 E= 1.307853D-01
MO Center= 5.4D-01, 8.5D-03, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.933000 8 C s 43 17.430545 2 C s
104 -8.632891 4 C pz 161 -8.488750 6 C py
159 7.651681 6 C s 131 7.025416 5 C px
101 -6.658411 4 C s 130 5.865431 5 C s
178 -5.403062 7 H s 133 5.103157 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.353943D-01
MO Center= -6.0D-01, 9.5D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.359486 8 C s 130 -8.835309 5 C s
178 7.251827 7 H s 159 -6.414908 6 C s
132 5.994683 5 C py 161 5.848640 6 C py
334 -5.193434 15 H s 101 -5.130062 4 C s
102 4.340870 4 C px 43 4.114992 2 C s
Vector 63 Occ=0.000000D+00 E= 1.400349D-01
MO Center= 6.5D-02, 6.9D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.863664 8 C s 159 25.090694 6 C s
130 20.378673 5 C s 101 -18.675543 4 C s
161 -11.565672 6 C py 162 -9.553145 6 C pz
131 -8.351054 5 C px 133 7.287347 5 C pz
285 -7.282675 11 N s 199 -6.640582 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438277D-01
MO Center= 1.2D-02, 5.7D-02, -6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.998672 8 C s 101 20.932539 4 C s
43 -16.606387 2 C s 159 -15.923241 6 C s
130 -10.436528 5 C s 161 7.359976 6 C py
46 6.765896 2 C pz 200 6.429414 8 C py
344 5.204211 16 H s 104 5.113780 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.477802D-01
MO Center= -2.8D-01, 6.1D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 9.850108 14 H s 103 7.210627 4 C py
130 -7.185901 5 C s 101 -6.914396 4 C s
198 5.214868 8 C s 159 -4.338939 6 C s
344 4.293453 16 H s 199 4.257504 8 C px
43 4.016171 2 C s 334 -3.815260 15 H s
Vector 66 Occ=0.000000D+00 E= 1.508870D-01
MO Center= 9.1D-01, 8.9D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.246149 4 C s 162 7.554015 6 C pz
178 -7.482839 7 H s 103 6.958660 4 C py
132 -6.700385 5 C py 43 -6.629148 2 C s
324 6.239756 14 H s 133 -5.261223 5 C pz
160 5.242144 6 C px 314 -5.114635 13 H s
Vector 67 Occ=0.000000D+00 E= 1.613771D-01
MO Center= 1.1D-01, 9.3D-02, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.262530 4 C s 198 8.031106 8 C s
344 7.103521 16 H s 324 -6.591222 14 H s
159 -6.494674 6 C s 160 6.205658 6 C px
132 6.110861 5 C py 133 5.109902 5 C pz
334 -4.831380 15 H s 103 -3.648718 4 C py
Vector 68 Occ=0.000000D+00 E= 1.636928D-01
MO Center= -5.5D-02, 4.5D-01, 3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.301343 2 C s 198 -15.097809 8 C s
102 11.581971 4 C px 161 -8.032369 6 C py
160 7.454918 6 C px 46 -6.573945 2 C pz
131 6.438584 5 C px 159 -6.308420 6 C s
314 5.421761 13 H s 133 4.805025 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.686876D-01
MO Center= 1.2D+00, -4.1D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.060713 4 C s 159 -21.096126 6 C s
43 -10.444410 2 C s 131 9.602724 5 C px
102 7.985312 4 C px 161 -6.963537 6 C py
198 -6.320828 8 C s 133 4.855948 5 C pz
130 -4.656242 5 C s 132 -4.180066 5 C py
Vector 70 Occ=0.000000D+00 E= 1.725368D-01
MO Center= 7.2D-02, 9.3D-01, 3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.563719 2 C s 130 -22.803265 5 C s
159 -18.143722 6 C s 198 13.513244 8 C s
131 8.044061 5 C px 102 7.796766 4 C px
334 7.163348 15 H s 132 -6.552856 5 C py
103 6.338011 4 C py 324 5.898480 14 H s
Vector 71 Occ=0.000000D+00 E= 1.802706D-01
MO Center= 8.3D-01, 1.1D-01, -8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.192644 4 C s 43 -22.997946 2 C s
104 9.156375 4 C pz 132 -8.496225 5 C py
159 -7.873828 6 C s 103 6.565130 4 C py
46 5.462729 2 C pz 162 4.940206 6 C pz
334 4.768050 15 H s 133 -4.272747 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.985341D-01
MO Center= 1.9D+00, 6.3D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.858367 4 C s 159 -23.352428 6 C s
131 14.421898 5 C px 130 -9.838304 5 C s
102 9.744384 4 C px 178 5.535153 7 H s
132 -4.837165 5 C py 43 -3.887262 2 C s
133 3.396449 5 C pz 288 2.701813 11 N pz
Vector 73 Occ=0.000000D+00 E= 2.033309D-01
MO Center= 1.1D+00, 5.6D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.553354 4 C s 159 -33.153830 6 C s
130 -19.221440 5 C s 198 17.873308 8 C s
131 16.536624 5 C px 162 11.382632 6 C pz
102 9.822918 4 C px 43 -8.911158 2 C s
285 6.755435 11 N s 132 -6.147085 5 C py
Vector 74 Occ=0.000000D+00 E= 2.121867D-01
MO Center= 1.1D+00, -4.1D-03, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.897232 4 C s 43 -28.408733 2 C s
198 -26.348111 8 C s 130 12.729225 5 C s
161 -10.742428 6 C py 132 -9.747086 5 C py
162 9.723152 6 C pz 104 8.826397 4 C pz
285 8.608251 11 N s 131 6.887190 5 C px
Vector 75 Occ=0.000000D+00 E= 2.184887D-01
MO Center= 1.1D+00, -2.8D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.341592 8 C s 101 14.014724 4 C s
285 -9.437980 11 N s 160 7.798364 6 C px
162 7.438300 6 C pz 178 -7.409622 7 H s
155 6.172730 6 C s 200 5.423539 8 C py
159 -5.388232 6 C s 43 -5.169590 2 C s
Vector 76 Occ=0.000000D+00 E= 2.273201D-01
MO Center= 3.9D-01, 4.1D-02, 6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.719722 2 C s 198 -8.546620 8 C s
161 -7.504187 6 C py 162 -4.874817 6 C pz
304 -4.244260 12 H s 199 -4.206900 8 C px
285 4.213703 11 N s 159 -4.124294 6 C s
14 -4.076489 1 O s 194 3.834216 8 C s
Vector 77 Occ=0.000000D+00 E= 2.346676D-01
MO Center= -3.2D-01, -5.8D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.351683 8 C s 130 -11.373179 5 C s
159 -9.393490 6 C s 161 7.074750 6 C py
43 6.503696 2 C s 133 -4.603927 5 C pz
194 -3.435997 8 C s 200 3.247030 8 C py
160 3.157266 6 C px 126 2.745766 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421194D-01
MO Center= -8.6D-02, 5.7D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.977434 4 C s 43 -10.526816 2 C s
198 -9.843204 8 C s 104 7.410736 4 C pz
130 7.119467 5 C s 132 -6.834926 5 C py
133 -6.571313 5 C pz 334 4.624804 15 H s
344 -4.044821 16 H s 343 -3.915844 16 H s
Vector 79 Occ=0.000000D+00 E= 2.457769D-01
MO Center= -4.4D-01, -7.6D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.908056 4 C s 43 -9.118022 2 C s
159 -5.813639 6 C s 39 -5.103873 2 C s
194 4.662097 8 C s 14 4.172233 1 O s
131 3.655491 5 C px 285 -3.578132 11 N s
227 -3.068270 9 O s 198 3.009691 8 C s
Vector 80 Occ=0.000000D+00 E= 2.536554D-01
MO Center= -3.6D-01, 3.3D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.135497 2 C s 198 -14.390130 8 C s
101 -9.527415 4 C s 161 -9.032616 6 C py
104 -5.773775 4 C pz 285 5.602534 11 N s
133 4.923140 5 C pz 46 -4.533486 2 C pz
103 -4.051355 4 C py 131 3.846646 5 C px
Vector 81 Occ=0.000000D+00 E= 2.623423D-01
MO Center= -4.3D-02, 8.8D-01, 5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.605443 2 C s 101 -20.335562 4 C s
104 -9.785861 4 C pz 131 7.235092 5 C px
46 -6.855841 2 C pz 159 6.794985 6 C s
344 -6.309589 16 H s 44 5.742698 2 C px
178 -5.255646 7 H s 14 -5.103223 1 O s
Vector 82 Occ=0.000000D+00 E= 2.657084D-01
MO Center= 3.2D-01, 5.6D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.257053 6 C s 130 18.159522 5 C s
43 -13.507801 2 C s 198 -11.156022 8 C s
285 -8.498627 11 N s 102 -7.447271 4 C px
103 6.887273 4 C py 131 -6.637787 5 C px
101 -6.398433 4 C s 126 -5.090004 5 C s
Vector 83 Occ=0.000000D+00 E= 2.724015D-01
MO Center= 9.0D-01, -7.6D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.946151 4 C s 159 -10.905900 6 C s
285 10.063257 11 N s 178 6.192572 7 H s
130 -6.045612 5 C s 160 -5.442517 6 C px
131 4.735439 5 C px 132 3.934224 5 C py
133 3.899830 5 C pz 334 -3.656406 15 H s
Vector 84 Occ=0.000000D+00 E= 2.838269D-01
MO Center= 2.5D-01, -6.8D-01, 8.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.314250 4 C s 159 -22.898401 6 C s
43 -18.687733 2 C s 198 14.444981 8 C s
130 -10.987140 5 C s 162 8.579688 6 C pz
104 8.377420 4 C pz 161 7.868166 6 C py
131 6.433379 5 C px 285 6.056331 11 N s
Vector 85 Occ=0.000000D+00 E= 2.920401D-01
MO Center= 2.7D-01, -2.8D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.841346 8 C s 159 -23.850040 6 C s
130 -20.438445 5 C s 101 19.135376 4 C s
285 13.054385 11 N s 162 11.829969 6 C pz
160 -9.405655 6 C px 161 8.107802 6 C py
178 -7.490363 7 H s 43 -7.421806 2 C s
Vector 86 Occ=0.000000D+00 E= 2.948031D-01
MO Center= -3.4D-01, 6.9D-02, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.348646 4 C s 159 -32.092721 6 C s
198 22.364774 8 C s 130 -19.437685 5 C s
43 -10.076200 2 C s 131 6.506591 5 C px
200 6.276202 8 C py 285 6.287275 11 N s
102 5.399327 4 C px 161 4.609780 6 C py
Vector 87 Occ=0.000000D+00 E= 3.007003D-01
MO Center= -1.0D-01, -4.7D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.344520 4 C s 43 -13.867599 2 C s
160 -9.454082 6 C px 285 8.682798 11 N s
159 -8.276612 6 C s 103 6.721354 4 C py
162 6.508302 6 C pz 131 5.581688 5 C px
324 5.605097 14 H s 132 -5.393620 5 C py
Vector 88 Occ=0.000000D+00 E= 3.068776D-01
MO Center= 5.5D-01, -1.2D+00, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.664970 11 N s 101 -4.100489 4 C s
200 -3.968604 8 C py 131 -3.881391 5 C px
353 -3.725419 17 H s 43 3.630721 2 C s
363 -3.416955 18 H s 198 -2.992124 8 C s
103 -2.433444 4 C py 155 -2.146011 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111606D-01
MO Center= -3.6D-01, -5.7D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.614462 4 C s 159 -12.961411 6 C s
198 11.787572 8 C s 43 -7.357421 2 C s
160 6.791075 6 C px 161 6.161879 6 C py
103 -6.056149 4 C py 130 -5.920193 5 C s
285 -5.642523 11 N s 303 5.460214 12 H s
Vector 90 Occ=0.000000D+00 E= 3.162428D-01
MO Center= -1.1D+00, -2.2D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.199417 4 C s 43 -10.033132 2 C s
159 -9.239119 6 C s 160 7.471753 6 C px
130 -4.563100 5 C s 198 4.089869 8 C s
14 4.008863 1 O s 324 -3.996401 14 H s
39 -3.934916 2 C s 304 3.828297 12 H s
Vector 91 Occ=0.000000D+00 E= 3.221469D-01
MO Center= -3.3D-01, -1.6D-01, -1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.550757 4 C s 198 -7.903872 8 C s
162 7.854634 6 C pz 43 -7.571949 2 C s
159 -6.964122 6 C s 103 -4.415864 4 C py
324 -4.404601 14 H s 161 -4.284900 6 C py
256 3.870850 10 O s 178 -3.706455 7 H s
Vector 92 Occ=0.000000D+00 E= 3.291433D-01
MO Center= -2.4D-01, 2.3D-01, 6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.900996 4 C s 43 -17.143630 2 C s
162 10.964383 6 C pz 159 -10.092448 6 C s
160 -9.441003 6 C px 303 6.794617 12 H s
198 6.458369 8 C s 256 5.129951 10 O s
131 4.904758 5 C px 14 -4.659970 1 O s
Vector 93 Occ=0.000000D+00 E= 3.313425D-01
MO Center= -8.4D-02, 1.0D+00, 8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.529553 4 C s 43 -19.684050 2 C s
159 -9.871797 6 C s 104 5.446612 4 C pz
103 -4.658149 4 C py 46 4.484232 2 C pz
334 -4.189313 15 H s 130 3.853557 5 C s
131 3.865873 5 C px 178 3.780318 7 H s
Vector 94 Occ=0.000000D+00 E= 3.407605D-01
MO Center= -8.9D-01, -5.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.135709 8 C s 43 -8.444638 2 C s
103 7.553477 4 C py 161 7.426516 6 C py
102 -7.094278 4 C px 101 -6.588664 4 C s
314 -6.097282 13 H s 160 -4.850684 6 C px
131 -4.520299 5 C px 201 4.197145 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.428075D-01
MO Center= -8.2D-01, -3.0D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.083496 4 C s 198 18.240368 8 C s
159 -17.243085 6 C s 130 -11.211449 5 C s
160 7.005645 6 C px 161 6.179414 6 C py
285 -5.591812 11 N s 103 3.942830 4 C py
256 -3.949680 10 O s 102 3.732268 4 C px
Vector 96 Occ=0.000000D+00 E= 3.569478D-01
MO Center= -9.2D-01, 9.9D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.322977 11 N s 101 6.841419 4 C s
178 5.917137 7 H s 162 -5.430787 6 C pz
43 5.304505 2 C s 46 -5.094636 2 C pz
160 -4.968149 6 C px 131 4.802662 5 C px
102 4.599542 4 C px 227 -4.307068 9 O s
Vector 97 Occ=0.000000D+00 E= 3.652121D-01
MO Center= -8.0D-01, 5.4D-01, 8.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 14.065101 11 N s 43 13.892840 2 C s
101 -10.985458 4 C s 160 -6.078835 6 C px
130 -5.342326 5 C s 104 -5.015988 4 C pz
103 4.500189 4 C py 303 4.375832 12 H s
72 -3.957278 3 O s 131 3.699294 5 C px
Vector 98 Occ=0.000000D+00 E= 3.780177D-01
MO Center= -2.0D-01, 6.9D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.180902 5 C s 198 -26.727813 8 C s
159 23.537423 6 C s 43 -20.325114 2 C s
101 18.285897 4 C s 161 -9.507506 6 C py
285 -7.367060 11 N s 46 7.165310 2 C pz
178 -7.087846 7 H s 177 -6.632973 7 H s
Vector 99 Occ=0.000000D+00 E= 3.835849D-01
MO Center= -2.4D-01, 1.2D+00, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.507508 2 C s 130 -9.518065 5 C s
159 -9.430630 6 C s 72 -7.065129 3 O s
285 -6.638768 11 N s 102 5.279547 4 C px
131 5.018896 5 C px 324 4.274502 14 H s
46 -4.104552 2 C pz 162 4.122467 6 C pz
Vector 100 Occ=0.000000D+00 E= 3.938585D-01
MO Center= 6.2D-01, -5.6D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.809458 4 C s 159 -24.991782 6 C s
198 -15.239629 8 C s 256 14.707315 10 O s
131 13.037086 5 C px 102 10.900085 4 C px
285 10.886362 11 N s 162 8.697932 6 C pz
132 -8.096533 5 C py 130 -7.944619 5 C s
Vector 101 Occ=0.000000D+00 E= 4.030894D-01
MO Center= -5.1D-01, -6.9D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.723580 4 C s 159 -18.609260 6 C s
130 -11.410144 5 C s 285 11.347864 11 N s
162 9.282822 6 C pz 256 8.538501 10 O s
131 7.777078 5 C px 132 -7.140310 5 C py
43 -6.846450 2 C s 102 6.169326 4 C px
Vector 102 Occ=0.000000D+00 E= 4.125810D-01
MO Center= -9.2D-02, -1.8D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.799997 4 C s 159 -18.255024 6 C s
198 -14.656625 8 C s 285 12.901301 11 N s
43 11.653746 2 C s 14 -10.809054 1 O s
131 10.720575 5 C px 102 9.606023 4 C px
161 -8.885543 6 C py 130 -6.699316 5 C s
Vector 103 Occ=0.000000D+00 E= 4.240265D-01
MO Center= -3.2D-01, -2.2D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.912769 4 C s 43 23.603169 2 C s
14 -13.519395 1 O s 159 9.344843 6 C s
303 8.541033 12 H s 39 7.155714 2 C s
285 -5.765563 11 N s 227 -5.420559 9 O s
198 4.289228 8 C s 45 -3.928597 2 C py
Vector 104 Occ=0.000000D+00 E= 4.350443D-01
MO Center= -2.5D-01, 3.0D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.118770 4 C s 159 -11.420057 6 C s
14 -6.188199 1 O s 102 5.239600 4 C px
130 -5.251095 5 C s 131 4.760802 5 C px
126 -4.654740 5 C s 132 -4.618072 5 C py
285 4.199123 11 N s 160 -2.600338 6 C px
Vector 105 Occ=0.000000D+00 E= 4.515517D-01
MO Center= 2.7D-01, -5.9D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.320035 4 C s 285 8.915782 11 N s
256 -5.906406 10 O s 162 5.266256 6 C pz
39 5.147373 2 C s 160 -4.658902 6 C px
303 -4.128063 12 H s 199 4.044676 8 C px
133 -3.899700 5 C pz 103 3.691714 4 C py
Vector 106 Occ=0.000000D+00 E= 4.657098D-01
MO Center= -5.1D-01, 1.3D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.683370 2 C s 14 -8.250089 1 O s
285 -7.283622 11 N s 103 6.489900 4 C py
39 5.702400 2 C s 160 4.915336 6 C px
130 -4.826232 5 C s 101 -4.788879 4 C s
132 -4.759909 5 C py 227 4.378178 9 O s
Vector 107 Occ=0.000000D+00 E= 4.688333D-01
MO Center= -1.7D-01, 2.8D-01, -3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.136528 8 C s 159 -23.651185 6 C s
130 -20.128391 5 C s 101 17.373092 4 C s
97 10.652675 4 C s 200 7.518476 8 C py
131 7.182482 5 C px 227 -6.552995 9 O s
161 5.957411 6 C py 194 4.575332 8 C s
Vector 108 Occ=0.000000D+00 E= 4.767888D-01
MO Center= 8.8D-01, 1.5D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.410573 8 C s 101 -7.516443 4 C s
256 -5.967662 10 O s 285 -5.980088 11 N s
194 5.766468 8 C s 126 4.645386 5 C s
161 4.614747 6 C py 155 4.571558 6 C s
227 -4.537953 9 O s 200 4.463352 8 C py
Vector 109 Occ=0.000000D+00 E= 4.960291D-01
MO Center= -9.3D-01, 9.9D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.746890 3 O s 39 -5.771020 2 C s
43 -5.713552 2 C s 101 -4.732681 4 C s
103 4.691177 4 C py 155 4.264973 6 C s
133 -4.076950 5 C pz 41 -3.464563 2 C py
323 3.199270 14 H s 159 3.138077 6 C s
Vector 110 Occ=0.000000D+00 E= 5.026685D-01
MO Center= 8.8D-03, 9.7D-01, -4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.480420 2 C s 155 10.041941 6 C s
194 -7.096534 8 C s 39 6.186634 2 C s
133 -5.781779 5 C pz 14 -5.425538 1 O s
344 -4.369148 16 H s 285 -3.683992 11 N s
72 -3.613050 3 O s 303 3.230737 12 H s
center of mass
--------------
x = -0.05317385 y = -0.02903826 z = 0.03639353
moments of inertia (a.u.)
------------------
1482.374246729353 523.552195860982 421.750552034972
523.552195860982 1528.137328934350 -318.762492394375
421.750552034972 -318.762492394375 2199.790486143476
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.137144 0.101642 0.101642 1.933860
1 0 1 0 0.136339 -0.346338 -0.346338 0.829015
1 0 0 1 -1.021256 -0.086184 -0.086184 -0.848887
2 2 0 0 -40.227437 -328.702515 -328.702515 617.177593
2 1 1 0 3.899770 134.564850 134.564850 -265.229931
2 1 0 1 5.480355 109.209400 109.209400 -212.938446
2 0 2 0 -54.102491 -307.459401 -307.459401 560.816311
2 0 1 1 -6.644371 -79.202135 -79.202135 151.759900
2 0 0 2 -46.710540 -134.103252 -134.103252 221.495964
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.209787 0.246360 2.762676 0.000156 0.001465 0.000542
2 C -2.890256 2.360274 1.416310 -0.000009 -0.000338 -0.000006
3 O -3.187080 4.400014 2.350866 -0.000216 -0.000653 0.000099
4 C -2.038324 2.020035 -1.306470 -0.000062 0.000518 -0.000328
5 C 0.852291 1.911390 -1.477247 -0.000015 -0.000274 0.000058
6 C 2.134611 -0.207885 0.040104 0.000093 0.000344 -0.000034
7 H 1.670272 0.016845 2.036360 -0.000022 -0.000082 -0.000039
8 C 1.067851 -2.775275 -0.770687 -0.000174 -0.000471 -0.000565
9 O -1.031869 -3.467984 -0.208970 -0.000168 0.000013 -0.000023
10 O 2.591216 -4.155307 -2.181400 0.000343 0.000359 0.000209
11 N 4.865407 -0.170941 -0.417986 0.000623 -0.000125 0.000063
12 H -2.777741 -1.243569 1.761467 -0.000116 -0.000626 -0.000346
13 H -2.690910 3.664342 -2.348672 -0.000020 -0.000028 -0.000027
14 H -2.879156 0.333271 -2.129268 0.000101 -0.000154 0.000070
15 H 1.618324 3.696474 -0.783754 0.000059 -0.000060 0.000210
16 H 1.404241 1.722584 -3.457467 -0.000138 0.000044 -0.000004
17 H 4.180344 -3.212518 -2.269723 -0.000545 -0.000086 0.000188
18 H 5.859855 -0.505544 1.179481 0.000060 0.000326 -0.000002
19 H 5.433918 1.517807 -1.108841 0.000052 -0.000172 -0.000066
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.36 |
----------------------------------------
| WALL | 0.01 | 11.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -551.61729819 -2.2D-05 0.00072 0.00019 0.00903 0.02589 491.5
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33699 -0.00060
2 Stretch 1 12 0.97704 0.00067
3 Stretch 2 3 1.19763 -0.00052
4 Stretch 2 4 1.52041 0.00031
5 Stretch 4 5 1.53339 0.00017
6 Stretch 4 13 1.08653 -0.00000
7 Stretch 4 14 1.08825 0.00006
8 Stretch 5 6 1.53717 -0.00010
9 Stretch 5 15 1.09147 0.00004
10 Stretch 5 16 1.09241 -0.00004
11 Stretch 6 7 1.09107 -0.00004
12 Stretch 6 8 1.53250 0.00042
13 Stretch 6 11 1.46540 0.00072
14 Stretch 8 9 1.20720 0.00015
15 Stretch 8 10 1.31926 -0.00050
16 Stretch 10 17 0.97890 -0.00052
17 Stretch 11 18 1.01138 -0.00003
18 Stretch 11 19 1.01132 -0.00011
19 Bend 1 2 3 121.16048 -0.00048
20 Bend 1 2 4 116.32206 0.00045
21 Bend 2 1 12 110.89214 0.00012
22 Bend 2 4 5 110.85965 0.00005
23 Bend 2 4 13 106.97440 -0.00005
24 Bend 2 4 14 110.79654 0.00002
25 Bend 3 2 4 122.47556 0.00003
26 Bend 4 5 6 115.90846 0.00004
27 Bend 4 5 15 108.55545 0.00001
28 Bend 4 5 16 109.06746 -0.00005
29 Bend 5 4 13 108.49169 0.00004
30 Bend 5 4 14 110.70372 -0.00010
31 Bend 5 6 7 109.07502 -0.00004
32 Bend 5 6 8 109.75097 -0.00017
33 Bend 5 6 11 109.82689 0.00013
34 Bend 6 5 15 106.96779 -0.00005
35 Bend 6 5 16 108.43988 0.00002
36 Bend 6 8 9 122.63590 0.00010
37 Bend 6 8 10 115.09257 -0.00023
38 Bend 6 11 18 111.86999 0.00004
39 Bend 6 11 19 111.40386 0.00007
40 Bend 7 6 8 106.54303 0.00005
41 Bend 7 6 11 112.38273 -0.00004
42 Bend 8 6 11 109.19360 0.00007
43 Bend 8 10 17 105.65346 -0.00026
44 Bend 9 8 10 122.25330 0.00013
45 Bend 13 4 14 108.89406 0.00003
46 Bend 15 5 16 107.60039 0.00003
47 Bend 18 11 19 107.58182 -0.00008
48 Torsion 1 2 4 5 -87.83130 0.00007
49 Torsion 1 2 4 13 154.05725 0.00001
50 Torsion 1 2 4 14 35.49621 -0.00001
51 Torsion 2 4 5 6 58.96818 0.00003
52 Torsion 2 4 5 15 -61.38229 0.00005
53 Torsion 2 4 5 16 -178.35050 0.00003
54 Torsion 3 2 1 12 -175.86387 -0.00012
55 Torsion 3 2 4 5 89.83772 0.00007
56 Torsion 3 2 4 13 -28.27374 0.00002
57 Torsion 3 2 4 14 -146.83478 -0.00001
58 Torsion 4 2 1 12 1.83813 -0.00011
59 Torsion 4 5 6 7 -59.72368 0.00002
60 Torsion 4 5 6 8 56.65290 -0.00004
61 Torsion 4 5 6 11 176.70457 0.00002
62 Torsion 5 6 8 9 -72.49437 0.00011
63 Torsion 5 6 8 10 105.98393 0.00013
64 Torsion 5 6 11 18 139.88828 -0.00005
65 Torsion 5 6 11 19 19.42818 -0.00002
66 Torsion 6 5 4 13 176.15342 0.00003
67 Torsion 6 5 4 14 -64.41275 0.00003
68 Torsion 6 8 10 17 4.52450 -0.00000
69 Torsion 7 6 5 15 61.48073 0.00003
70 Torsion 7 6 5 16 177.26495 0.00005
71 Torsion 7 6 8 9 45.46712 -0.00001
72 Torsion 7 6 8 10 -136.05457 0.00001
73 Torsion 7 6 11 18 18.27481 -0.00006
74 Torsion 7 6 11 19 -102.18529 -0.00003
75 Torsion 8 6 5 15 177.85731 -0.00004
76 Torsion 8 6 5 16 -66.35847 -0.00001
77 Torsion 8 6 11 18 -99.72173 -0.00013
78 Torsion 8 6 11 19 139.81817 -0.00011
79 Torsion 9 8 6 11 167.06910 0.00001
80 Torsion 9 8 10 17 -176.99074 0.00002
81 Torsion 10 8 6 11 -14.45260 0.00003
82 Torsion 11 6 5 15 -62.09101 0.00002
83 Torsion 11 6 5 16 53.69320 0.00004
84 Torsion 13 4 5 15 55.80294 0.00006
85 Torsion 13 4 5 16 -61.16526 0.00004
86 Torsion 14 4 5 15 175.23677 0.00006
87 Torsion 14 4 5 16 58.26856 0.00004
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.09394E-06
Largest S eigenvalue : 6.09394E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.09D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 485.5
Time prior to 1st pass: 485.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6172090234 -1.12D+03 1.36D-04 5.75D-04 491.4
d= 0,ls=0.0,diis 2 -551.6173084478 -9.94D-05 1.73D-05 1.94D-05 497.3
d= 0,ls=0.0,diis 3 -551.6173134863 -5.04D-06 7.18D-06 2.38D-06 503.2
d= 0,ls=0.0,diis 4 -551.6173137402 -2.54D-07 2.92D-06 2.90D-06 509.1
Total DFT energy = -551.617313740227
One electron energy = -1888.873633503721
Coulomb energy = 836.051266175773
Exchange-Corr. energy = -71.665136424962
Nuclear repulsion energy = 572.870190012683
Numeric. integr. density = 78.000052639549
Total iterative time = 23.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.057005D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566409 4 C s 89 0.453240 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263720D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.396918 10 O s 219 0.251188 9 O s
252 0.245189 10 O s 190 0.228642 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226431D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390093 1 O s 64 0.263453 3 O s
10 0.234941 1 O s 35 0.233163 2 C s
68 0.155032 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174790D+00
MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403624 9 O s 248 -0.307760 10 O s
223 0.298006 9 O s 252 -0.200629 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138642D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394801 3 O s 6 -0.330359 1 O s
68 0.271039 3 O s 10 -0.214368 1 O s
Vector 15 Occ=2.000000D+00 E=-1.052993D+00
MO Center= 2.1D+00, -1.6D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419947 11 N s 281 0.226787 11 N s
151 0.222452 6 C s
Vector 16 Occ=2.000000D+00 E=-9.238018D-01
MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304963 5 C s 93 0.265782 4 C s
277 -0.173877 11 N s
Vector 17 Occ=2.000000D+00 E=-8.336033D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.289615 6 C s 93 -0.262506 4 C s
277 -0.162209 11 N s 190 0.161196 8 C s
Vector 18 Occ=2.000000D+00 E=-7.587782D-01
MO Center= 2.2D-01, 3.7D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299307 5 C s 190 -0.200841 8 C s
93 -0.168907 4 C s 35 -0.163535 2 C s
Vector 19 Occ=2.000000D+00 E=-7.212891D-01
MO Center= 9.2D-01, -1.5D+00, -6.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.261248 10 O px 190 -0.194978 8 C s
245 0.175775 10 O px 253 0.166292 10 O px
155 0.150738 6 C s
Vector 20 Occ=2.000000D+00 E=-6.953482D-01
MO Center= -1.2D+00, 2.5D-01, 8.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284037 1 O py 35 0.250722 2 C s
4 0.191090 1 O py 12 0.175373 1 O py
Vector 21 Occ=2.000000D+00 E=-6.440338D-01
MO Center= 7.1D-01, -2.6D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.155174 8 C s
Vector 22 Occ=2.000000D+00 E=-6.236463D-01
MO Center= 1.4D+00, 8.9D-02, -4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170764 11 N pz 362 0.159859 18 H s
Vector 23 Occ=2.000000D+00 E=-6.026185D-01
MO Center= 8.4D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183443 11 N px 152 0.168723 6 C px
156 0.150181 6 C px
Vector 24 Occ=2.000000D+00 E=-5.910444D-01
MO Center= -2.8D-01, 3.1D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.167204 2 C s
Vector 25 Occ=2.000000D+00 E=-5.767902D-01
MO Center= 1.5D-01, -5.7D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202142 9 O px 224 0.151661 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535894D-01
MO Center= 4.1D-01, -6.9D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176399 10 O pz 191 0.168744 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421398D-01
MO Center= -7.7D-01, 3.9D-01, 3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.258828 4 C s 9 -0.188748 1 O pz
43 -0.161397 2 C s 159 -0.159447 6 C s
Vector 28 Occ=2.000000D+00 E=-5.327748D-01
MO Center= -5.8D-01, 7.7D-01, 4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.204531 4 C s 36 -0.160107 2 C px
159 -0.154799 6 C s
Vector 29 Occ=2.000000D+00 E=-5.214862D-01
MO Center= -2.8D-01, 5.4D-01, 5.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.170351 10 O py
Vector 30 Occ=2.000000D+00 E=-4.936049D-01
MO Center= -2.4D-02, -2.2D-01, -3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.157695 5 C s
Vector 31 Occ=2.000000D+00 E=-4.779882D-01
MO Center= -1.9D-01, 2.1D-02, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.247585 5 C s 159 0.248458 6 C s
198 -0.224315 8 C s 250 0.172330 10 O py
Vector 32 Occ=2.000000D+00 E=-4.640015D-01
MO Center= 5.5D-03, 4.6D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.166594 8 C s
Vector 33 Occ=2.000000D+00 E=-4.491803D-01
MO Center= -1.2D-01, 5.0D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.213789 5 C px 94 0.202110 4 C px
127 -0.177662 5 C px
Vector 34 Occ=2.000000D+00 E=-4.300335D-01
MO Center= -7.4D-01, 7.0D-01, 4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.204374 1 O pz 13 0.164796 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.174542D-01
MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.341489 4 C s 159 -0.306080 6 C s
222 -0.256331 9 O pz 226 -0.230931 9 O pz
251 0.230354 10 O pz 255 0.215733 10 O pz
130 -0.196744 5 C s 218 -0.171557 9 O pz
247 0.153890 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.015407D-01
MO Center= 1.2D+00, -6.2D-01, -2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.194666 9 O py 280 0.190229 11 N pz
225 0.187540 9 O py 284 0.184877 11 N pz
283 0.179835 11 N py 279 0.170642 11 N py
281 -0.153063 11 N s
Vector 37 Occ=2.000000D+00 E=-3.881699D-01
MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.287264 3 O px 7 0.264188 1 O px
11 0.259208 1 O px 69 -0.251917 3 O px
61 -0.192017 3 O px 3 0.177716 1 O px
Vector 38 Occ=2.000000D+00 E=-3.614501D-01
MO Center= 8.7D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.224411 9 O py 225 0.222175 9 O py
281 0.175341 11 N s 283 -0.172154 11 N py
279 -0.171188 11 N py 155 0.170230 6 C s
217 0.153337 9 O py 280 -0.150115 11 N pz
284 -0.150128 11 N pz
Vector 39 Occ=2.000000D+00 E=-3.473861D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.452735 4 C s 67 -0.342913 3 O pz
71 -0.315959 3 O pz 159 -0.278936 6 C s
63 -0.233086 3 O pz 43 -0.195542 2 C s
Vector 40 Occ=0.000000D+00 E=-2.299558D-02
MO Center= 3.3D+00, 4.9D-01, -8.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.831342 2 C s 159 1.712730 6 C s
160 1.393656 6 C px 130 1.184241 5 C s
364 -1.179323 18 H s 374 -1.043527 19 H s
198 0.833787 8 C s 344 -0.792513 16 H s
334 -0.725239 15 H s 101 -0.641758 4 C s
Vector 41 Occ=0.000000D+00 E=-3.482932D-03
MO Center= 9.5D-01, 9.4D-01, -1.4D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.456404 4 C s 344 -2.319429 16 H s
198 1.986485 8 C s 314 -1.611838 13 H s
159 -1.364625 6 C s 364 1.233112 18 H s
178 1.160386 7 H s 133 -0.866460 5 C pz
161 0.781947 6 C py 131 0.625059 5 C px
Vector 42 Occ=0.000000D+00 E= 6.119956D-03
MO Center= 1.5D+00, 1.6D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.151606 8 C s 334 2.349289 15 H s
130 -1.749415 5 C s 161 1.732390 6 C py
43 -1.699992 2 C s 178 1.556241 7 H s
354 -1.522239 17 H s 159 -1.424156 6 C s
131 -1.323692 5 C px 133 -1.276878 5 C pz
Vector 43 Occ=0.000000D+00 E= 7.573893D-03
MO Center= 7.2D-01, 1.0D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.923831 8 C s 178 -2.598119 7 H s
374 1.984755 19 H s 130 -1.710245 5 C s
162 1.499453 6 C pz 43 1.407518 2 C s
200 1.352979 8 C py 324 -1.329882 14 H s
159 -1.286417 6 C s 161 1.200859 6 C py
Vector 44 Occ=0.000000D+00 E= 1.963172D-02
MO Center= 6.2D-01, -7.9D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.962125 4 C s 354 2.034500 17 H s
314 -1.955104 13 H s 198 -1.219326 8 C s
199 -1.051257 8 C px 159 -0.953963 6 C s
103 0.853784 4 C py 324 -0.810889 14 H s
43 0.748465 2 C s 132 -0.700036 5 C py
Vector 45 Occ=0.000000D+00 E= 3.259011D-02
MO Center= -4.6D-01, -1.4D-02, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.095273 6 C s 101 8.578694 4 C s
130 -6.136992 5 C s 198 5.568565 8 C s
344 3.855099 16 H s 324 -3.725162 14 H s
131 2.543423 5 C px 103 -2.504517 4 C py
102 2.353905 4 C px 178 2.333425 7 H s
Vector 46 Occ=0.000000D+00 E= 3.348711D-02
MO Center= 1.1D+00, 3.0D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.364697 4 C s 178 3.564986 7 H s
314 -3.438745 13 H s 160 2.948455 6 C px
43 -2.646465 2 C s 159 -2.462301 6 C s
364 -2.449590 18 H s 344 2.101497 16 H s
133 1.566803 5 C pz 103 1.549294 4 C py
Vector 47 Occ=0.000000D+00 E= 3.584002D-02
MO Center= 8.7D-01, 4.2D-01, -9.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.349077 4 C s 198 -5.545978 8 C s
43 -3.899301 2 C s 314 3.468935 13 H s
334 3.099613 15 H s 324 -2.940520 14 H s
103 -2.661463 4 C py 354 2.320095 17 H s
130 2.245606 5 C s 104 2.211633 4 C pz
Vector 48 Occ=0.000000D+00 E= 4.637542D-02
MO Center= 5.8D-02, 1.3D-01, 5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.345533 2 C s 198 5.628058 8 C s
130 -5.256037 5 C s 334 5.167834 15 H s
324 4.638040 14 H s 101 -4.199729 4 C s
103 3.492683 4 C py 344 -3.140912 16 H s
314 -2.955936 13 H s 132 -2.896845 5 C py
Vector 49 Occ=0.000000D+00 E= 4.984276D-02
MO Center= -7.9D-01, 4.9D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.627877 4 C s 178 -3.909582 7 H s
131 3.239940 5 C px 162 2.860451 6 C pz
344 -2.835566 16 H s 132 -2.641087 5 C py
334 2.109732 15 H s 102 1.915476 4 C px
198 -1.897595 8 C s 304 1.772366 12 H s
Vector 50 Occ=0.000000D+00 E= 5.519920D-02
MO Center= -2.0D-01, 4.6D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -4.324018 8 C s 43 4.291534 2 C s
285 3.586933 11 N s 160 -3.080073 6 C px
334 3.013326 15 H s 178 -2.704568 7 H s
131 2.593491 5 C px 200 -2.585102 8 C py
161 -2.485765 6 C py 132 -2.257515 5 C py
Vector 51 Occ=0.000000D+00 E= 6.701054D-02
MO Center= 7.6D-02, 3.0D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.044677 2 C s 198 -5.349352 8 C s
178 4.315149 7 H s 101 -4.233839 4 C s
159 3.661864 6 C s 314 3.210740 13 H s
130 3.177250 5 C s 364 -3.119556 18 H s
161 -3.014470 6 C py 344 -2.895988 16 H s
Vector 52 Occ=0.000000D+00 E= 7.903066D-02
MO Center= 6.7D-01, -1.8D-01, -3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.693830 11 N s 101 -4.572174 4 C s
131 -3.706916 5 C px 160 -3.657218 6 C px
178 3.297197 7 H s 324 -2.818018 14 H s
198 -2.416653 8 C s 374 2.295567 19 H s
130 -2.193400 5 C s 200 -1.988640 8 C py
Vector 53 Occ=0.000000D+00 E= 8.294781D-02
MO Center= -1.1D+00, 3.1D-01, 3.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.160625 4 C s 43 -10.661175 2 C s
130 4.090023 5 C s 46 3.332852 2 C pz
104 3.347365 4 C pz 162 3.324085 6 C pz
200 -3.234830 8 C py 45 3.124877 2 C py
160 -2.793433 6 C px 198 -2.664545 8 C s
Vector 54 Occ=0.000000D+00 E= 9.054733D-02
MO Center= 4.0D-03, -1.7D-01, -6.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.510258 4 C s 159 -8.072877 6 C s
160 -7.376958 6 C px 43 -7.221191 2 C s
285 5.931266 11 N s 324 3.673379 14 H s
178 3.586760 7 H s 130 -3.263002 5 C s
314 -2.826883 13 H s 46 2.727256 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.510358D-02
MO Center= 1.6D-01, -2.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.613178 8 C s 43 9.805097 2 C s
101 -7.646786 4 C s 130 -7.653258 5 C s
161 7.610953 6 C py 104 -5.455416 4 C pz
200 3.624772 8 C py 285 -3.148842 11 N s
324 -3.049652 14 H s 199 2.940933 8 C px
Vector 56 Occ=0.000000D+00 E= 9.895793D-02
MO Center= -2.6D-02, 2.5D-01, 4.9D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.215176 6 C s 101 6.123987 4 C s
43 4.329547 2 C s 130 -3.921692 5 C s
161 -3.741880 6 C py 102 3.155602 4 C px
131 2.954205 5 C px 200 2.804415 8 C py
72 -2.655436 3 O s 160 1.830200 6 C px
Vector 57 Occ=0.000000D+00 E= 1.040944D-01
MO Center= -5.3D-01, 2.4D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.554822 4 C s 159 -8.799394 6 C s
131 8.032869 5 C px 162 5.103273 6 C pz
102 4.422589 4 C px 43 -3.858418 2 C s
201 -3.444292 8 C pz 161 -3.386437 6 C py
46 3.248175 2 C pz 344 -2.493274 16 H s
Vector 58 Occ=0.000000D+00 E= 1.093670D-01
MO Center= 5.8D-01, 1.8D-01, -9.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.862545 6 C s 130 15.586226 5 C s
198 -13.849500 8 C s 101 -12.266377 4 C s
160 8.147537 6 C px 285 -7.174607 11 N s
162 -5.376212 6 C pz 199 -5.184805 8 C px
102 -4.799586 4 C px 131 -4.288320 5 C px
Vector 59 Occ=0.000000D+00 E= 1.183268D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.863926 8 C s 43 11.363027 2 C s
161 4.504866 6 C py 101 -4.331107 4 C s
314 -4.246627 13 H s 132 3.821099 5 C py
344 -3.745694 16 H s 133 -3.694218 5 C pz
334 -3.561752 15 H s 200 3.155722 8 C py
Vector 60 Occ=0.000000D+00 E= 1.227271D-01
MO Center= 8.6D-01, 3.5D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.639624 4 C s 159 -15.509381 6 C s
131 8.712964 5 C px 130 -7.574886 5 C s
178 7.269432 7 H s 43 -3.888588 2 C s
162 -3.538122 6 C pz 102 3.384961 4 C px
304 2.569931 12 H s 160 -2.338343 6 C px
Vector 61 Occ=0.000000D+00 E= 1.307506D-01
MO Center= 5.4D-01, 1.4D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.905733 8 C s 43 17.609781 2 C s
104 -8.700855 4 C pz 161 -8.456324 6 C py
159 7.866538 6 C s 131 6.950841 5 C px
101 -6.858696 4 C s 130 5.841106 5 C s
178 -5.413893 7 H s 133 5.090598 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354480D-01
MO Center= -6.0D-01, 9.5D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.384956 8 C s 130 -8.850869 5 C s
178 7.244096 7 H s 159 -6.435838 6 C s
132 5.957710 5 C py 161 5.896849 6 C py
101 -5.181850 4 C s 334 -5.138579 15 H s
102 4.331854 4 C px 200 4.077762 8 C py
Vector 63 Occ=0.000000D+00 E= 1.400108D-01
MO Center= 7.0D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.485939 8 C s 159 25.075752 6 C s
130 20.103179 5 C s 101 -18.648523 4 C s
161 -11.378446 6 C py 162 -9.583889 6 C pz
131 -8.428810 5 C px 285 -7.320095 11 N s
133 7.230112 5 C pz 102 -6.643659 4 C px
Vector 64 Occ=0.000000D+00 E= 1.438284D-01
MO Center= 1.1D-02, 6.6D-02, -8.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.340486 8 C s 101 20.929754 4 C s
43 -16.446541 2 C s 159 -16.338974 6 C s
130 -10.662050 5 C s 161 7.490711 6 C py
46 6.705137 2 C pz 200 6.483642 8 C py
344 5.241916 16 H s 104 5.158777 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.477254D-01
MO Center= -3.1D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 9.943807 14 H s 103 7.312328 4 C py
101 -7.233317 4 C s 130 -6.969484 5 C s
198 4.883403 8 C s 199 4.267243 8 C px
344 4.227441 16 H s 43 4.170748 2 C s
159 -4.017154 6 C s 314 -3.851717 13 H s
Vector 66 Occ=0.000000D+00 E= 1.509806D-01
MO Center= 9.4D-01, 8.9D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.445383 4 C s 162 7.588806 6 C pz
178 -7.567258 7 H s 103 6.890082 4 C py
43 -6.825365 2 C s 132 -6.719097 5 C py
324 6.074172 14 H s 160 5.357674 6 C px
133 -5.236550 5 C pz 285 -5.100416 11 N s
Vector 67 Occ=0.000000D+00 E= 1.614484D-01
MO Center= 8.8D-02, 1.3D-01, -9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.194220 4 C s 198 8.359677 8 C s
344 7.134001 16 H s 324 -6.614809 14 H s
132 6.233353 5 C py 159 -6.190873 6 C s
160 5.926395 6 C px 133 4.961504 5 C pz
334 -4.776583 15 H s 103 -3.566248 4 C py
Vector 68 Occ=0.000000D+00 E= 1.639809D-01
MO Center= -4.8D-02, 4.2D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.461495 2 C s 198 -15.103891 8 C s
102 11.619957 4 C px 161 -8.281037 6 C py
160 7.799736 6 C px 46 -6.655806 2 C pz
159 -6.669901 6 C s 131 6.469307 5 C px
314 5.369046 13 H s 133 5.085388 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.685853D-01
MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.994582 4 C s 159 -20.942106 6 C s
43 -11.002145 2 C s 131 9.401830 5 C px
102 7.784011 4 C px 161 -6.824266 6 C py
198 -6.145088 8 C s 133 4.794149 5 C pz
130 -4.352164 5 C s 132 -4.091172 5 C py
Vector 70 Occ=0.000000D+00 E= 1.727970D-01
MO Center= 7.4D-02, 9.2D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.743076 2 C s 130 -23.043781 5 C s
159 -18.462840 6 C s 198 13.723322 8 C s
131 8.170426 5 C px 102 7.915487 4 C px
334 7.125396 15 H s 132 -6.508896 5 C py
103 6.197402 4 C py 324 5.877842 14 H s
Vector 71 Occ=0.000000D+00 E= 1.802150D-01
MO Center= 8.5D-01, 1.1D-01, -8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.371924 4 C s 43 -22.489638 2 C s
104 9.008251 4 C pz 132 -8.639950 5 C py
159 -8.379631 6 C s 103 6.610576 4 C py
46 5.336040 2 C pz 162 4.985061 6 C pz
334 4.815815 15 H s 133 -4.211488 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.985779D-01
MO Center= 1.9D+00, 6.4D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.972574 4 C s 159 -23.935638 6 C s
131 14.579087 5 C px 130 -10.304251 5 C s
102 9.859405 4 C px 178 5.536314 7 H s
132 -4.693855 5 C py 43 -3.640721 2 C s
133 3.433396 5 C pz 198 3.373055 8 C s
Vector 73 Occ=0.000000D+00 E= 2.032429D-01
MO Center= 1.1D+00, 5.4D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.885059 4 C s 159 -32.767529 6 C s
130 -18.883478 5 C s 198 18.028316 8 C s
131 16.161717 5 C px 162 11.493991 6 C pz
102 9.538441 4 C px 43 -9.057927 2 C s
285 6.824446 11 N s 132 -6.030879 5 C py
Vector 74 Occ=0.000000D+00 E= 2.123304D-01
MO Center= 1.1D+00, -2.1D-03, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.861242 4 C s 43 -28.204844 2 C s
198 -26.694625 8 C s 130 12.765437 5 C s
161 -10.812187 6 C py 132 -9.817790 5 C py
162 9.627705 6 C pz 104 8.756481 4 C pz
285 8.662248 11 N s 131 7.040488 5 C px
Vector 75 Occ=0.000000D+00 E= 2.185356D-01
MO Center= 1.0D+00, -2.7D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.261432 8 C s 101 14.292767 4 C s
285 -9.328511 11 N s 160 7.780320 6 C px
162 7.451954 6 C pz 178 -7.392902 7 H s
155 6.153457 6 C s 159 -5.567087 6 C s
200 5.423525 8 C py 43 -5.369937 2 C s
Vector 76 Occ=0.000000D+00 E= 2.271838D-01
MO Center= 4.0D-01, 3.9D-02, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.825567 2 C s 198 -8.363598 8 C s
161 -7.377864 6 C py 162 -4.995177 6 C pz
159 -4.232734 6 C s 304 -4.241096 12 H s
199 -4.196474 8 C px 285 4.198061 11 N s
14 -4.078133 1 O s 194 3.842197 8 C s
Vector 77 Occ=0.000000D+00 E= 2.346254D-01
MO Center= -3.2D-01, -5.8D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.049736 8 C s 130 -11.125278 5 C s
159 -9.433206 6 C s 161 7.010219 6 C py
43 6.125141 2 C s 133 -4.703844 5 C pz
194 -3.471245 8 C s 160 3.206523 6 C px
200 3.155366 8 C py 126 2.674558 5 C s
Vector 78 Occ=0.000000D+00 E= 2.422106D-01
MO Center= -1.1D-01, 5.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.724427 4 C s 43 -11.543612 2 C s
198 -9.874234 8 C s 104 7.710702 4 C pz
130 7.259416 5 C s 132 -6.872467 5 C py
133 -6.443367 5 C pz 334 4.599222 15 H s
344 -3.944594 16 H s 343 -3.860956 16 H s
Vector 79 Occ=0.000000D+00 E= 2.457330D-01
MO Center= -4.2D-01, -7.6D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.889308 4 C s 43 -9.670361 2 C s
159 -5.695962 6 C s 39 -5.128074 2 C s
194 4.649047 8 C s 14 4.247036 1 O s
285 -3.800460 11 N s 131 3.398390 5 C px
198 3.314518 8 C s 227 -3.035559 9 O s
Vector 80 Occ=0.000000D+00 E= 2.539894D-01
MO Center= -3.9D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.796616 2 C s 198 -14.405956 8 C s
161 -9.008681 6 C py 101 -8.900416 4 C s
104 -5.557168 4 C pz 285 5.521199 11 N s
133 4.789795 5 C pz 46 -4.478288 2 C pz
103 -4.134819 4 C py 131 4.036567 5 C px
Vector 81 Occ=0.000000D+00 E= 2.624573D-01
MO Center= -3.2D-02, 8.8D-01, 7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.896003 2 C s 101 -20.026590 4 C s
104 -9.754070 4 C pz 131 7.371323 5 C px
46 -6.939214 2 C pz 159 6.464881 6 C s
344 -6.385717 16 H s 44 5.787436 2 C px
178 -5.281376 7 H s 14 -5.209587 1 O s
Vector 82 Occ=0.000000D+00 E= 2.656187D-01
MO Center= 3.3D-01, 5.5D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.241020 6 C s 130 17.976620 5 C s
43 -12.590771 2 C s 198 -11.184126 8 C s
285 -8.533290 11 N s 102 -7.299781 4 C px
103 6.928438 4 C py 101 -6.570381 4 C s
131 -6.320744 5 C px 126 -5.177411 5 C s
Vector 83 Occ=0.000000D+00 E= 2.724181D-01
MO Center= 9.0D-01, -7.5D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.666287 6 C s 101 10.339170 4 C s
285 9.970640 11 N s 178 6.211216 7 H s
130 -5.972553 5 C s 160 -5.377234 6 C px
131 4.858897 5 C px 132 3.956274 5 C py
133 3.921325 5 C pz 334 -3.664945 15 H s
Vector 84 Occ=0.000000D+00 E= 2.837260D-01
MO Center= 2.5D-01, -6.8D-01, 1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.727851 4 C s 159 -23.455096 6 C s
43 -18.796420 2 C s 198 14.685101 8 C s
130 -11.133728 5 C s 162 8.579985 6 C pz
104 8.417882 4 C pz 161 7.985564 6 C py
131 6.509523 5 C px 285 6.253592 11 N s
Vector 85 Occ=0.000000D+00 E= 2.919406D-01
MO Center= 2.8D-01, -2.7D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.660388 8 C s 159 -24.017369 6 C s
130 -20.292595 5 C s 101 19.262311 4 C s
285 13.273516 11 N s 162 11.937559 6 C pz
160 -9.672247 6 C px 161 8.076780 6 C py
43 -7.639160 2 C s 178 -7.528763 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948431D-01
MO Center= -3.2D-01, 5.5D-02, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.716743 4 C s 159 -32.396085 6 C s
198 22.427790 8 C s 130 -19.276712 5 C s
43 -10.282478 2 C s 131 6.480159 5 C px
285 6.316430 11 N s 200 6.284452 8 C py
102 5.435051 4 C px 161 4.551014 6 C py
Vector 87 Occ=0.000000D+00 E= 3.007657D-01
MO Center= -1.3D-01, -4.7D-01, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.041122 4 C s 43 -13.647788 2 C s
160 -9.150232 6 C px 285 8.475696 11 N s
159 -7.914488 6 C s 103 6.887673 4 C py
162 6.141837 6 C pz 324 5.695491 14 H s
131 5.548600 5 C px 132 -5.465345 5 C py
Vector 88 Occ=0.000000D+00 E= 3.069465D-01
MO Center= 5.3D-01, -1.1D+00, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.514767 11 N s 101 -4.134433 4 C s
200 -3.985985 8 C py 131 -3.957809 5 C px
353 -3.720961 17 H s 43 3.632164 2 C s
363 -3.409931 18 H s 198 -3.193885 8 C s
103 -2.619983 4 C py 159 2.221922 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111109D-01
MO Center= -3.4D-01, -5.7D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.179627 4 C s 159 -12.774584 6 C s
198 11.621382 8 C s 43 -7.226383 2 C s
160 6.617416 6 C px 161 6.202024 6 C py
103 -5.995069 4 C py 130 -5.766045 5 C s
285 -5.671874 11 N s 303 5.440346 12 H s
Vector 90 Occ=0.000000D+00 E= 3.161837D-01
MO Center= -1.1D+00, -2.0D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.506330 4 C s 43 -9.729264 2 C s
159 -8.979834 6 C s 160 7.671100 6 C px
130 -4.447543 5 C s 198 4.217888 8 C s
14 3.999988 1 O s 324 -3.943449 14 H s
39 -3.915764 2 C s 304 3.801775 12 H s
Vector 91 Occ=0.000000D+00 E= 3.223152D-01
MO Center= -2.9D-01, -2.3D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.944048 4 C s 198 -8.038399 8 C s
162 7.954047 6 C pz 43 -7.209846 2 C s
159 -6.724467 6 C s 324 -4.424352 14 H s
161 -4.381861 6 C py 103 -4.257554 4 C py
256 3.936043 10 O s 178 -3.821604 7 H s
Vector 92 Occ=0.000000D+00 E= 3.290730D-01
MO Center= -2.6D-01, 2.3D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.010796 4 C s 43 -17.967227 2 C s
162 10.948122 6 C pz 159 -10.726323 6 C s
160 -9.409022 6 C px 198 6.864799 8 C s
303 6.869476 12 H s 131 5.049466 5 C px
256 5.059818 10 O s 14 -4.649511 1 O s
Vector 93 Occ=0.000000D+00 E= 3.311851D-01
MO Center= -1.0D-01, 1.0D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.157062 4 C s 43 -19.330592 2 C s
159 -9.680262 6 C s 104 5.404669 4 C pz
103 -4.789084 4 C py 46 4.519064 2 C pz
130 4.142147 5 C s 334 -4.126367 15 H s
178 3.919977 7 H s 45 3.770515 2 C py
Vector 94 Occ=0.000000D+00 E= 3.408789D-01
MO Center= -8.7D-01, -5.5D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.033980 8 C s 43 -8.630721 2 C s
103 7.837178 4 C py 161 7.755666 6 C py
102 -7.005395 4 C px 314 -6.291356 13 H s
101 -5.773015 4 C s 160 -4.808143 6 C px
131 -4.381280 5 C px 201 4.216096 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.427366D-01
MO Center= -8.2D-01, -2.6D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.578458 4 C s 198 17.951508 8 C s
159 -17.400494 6 C s 130 -10.933889 5 C s
160 7.162601 6 C px 161 5.950504 6 C py
285 -5.899678 11 N s 102 3.964153 4 C px
256 -3.908367 10 O s 103 3.618498 4 C py
Vector 96 Occ=0.000000D+00 E= 3.568119D-01
MO Center= -9.0D-01, 9.8D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.591521 11 N s 101 6.621442 4 C s
178 5.974171 7 H s 43 5.513840 2 C s
162 -5.496281 6 C pz 46 -5.129349 2 C pz
160 -5.013279 6 C px 131 4.820242 5 C px
102 4.625068 4 C px 227 -4.317610 9 O s
Vector 97 Occ=0.000000D+00 E= 3.652260D-01
MO Center= -8.2D-01, 5.4D-01, 8.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.024709 2 C s 285 13.906229 11 N s
101 -11.279010 4 C s 160 -5.949285 6 C px
130 -5.597595 5 C s 104 -5.078477 4 C pz
103 4.483400 4 C py 303 4.322776 12 H s
72 -3.864328 3 O s 353 -3.629802 17 H s
Vector 98 Occ=0.000000D+00 E= 3.779457D-01
MO Center= -1.8D-01, 6.8D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.110071 5 C s 198 -26.920623 8 C s
159 23.382432 6 C s 43 -20.275543 2 C s
101 18.586729 4 C s 161 -9.536211 6 C py
285 -7.239567 11 N s 46 7.117033 2 C pz
178 -7.091350 7 H s 177 -6.639960 7 H s
Vector 99 Occ=0.000000D+00 E= 3.836057D-01
MO Center= -2.5D-01, 1.2D+00, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.344381 2 C s 130 -9.599004 5 C s
159 -9.565610 6 C s 72 -7.067847 3 O s
285 -6.428169 11 N s 102 5.291898 4 C px
131 5.097614 5 C px 324 4.298820 14 H s
162 4.235363 6 C pz 46 -4.092122 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.937738D-01
MO Center= 6.2D-01, -5.7D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.140055 4 C s 159 -25.045014 6 C s
198 -14.799688 8 C s 256 14.587157 10 O s
131 12.888216 5 C px 102 10.836171 4 C px
285 10.819261 11 N s 162 8.679220 6 C pz
130 -8.152856 5 C s 132 -7.965573 5 C py
Vector 101 Occ=0.000000D+00 E= 4.032165D-01
MO Center= -5.1D-01, -6.7D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.414352 4 C s 159 -18.617078 6 C s
130 -11.487179 5 C s 285 11.270333 11 N s
162 9.308416 6 C pz 256 8.606005 10 O s
131 7.588978 5 C px 43 -7.095689 2 C s
132 -7.107658 5 C py 102 6.022656 4 C px
Vector 102 Occ=0.000000D+00 E= 4.129082D-01
MO Center= -6.0D-02, -2.2D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.037045 4 C s 159 -19.097349 6 C s
198 -14.668701 8 C s 285 13.392784 11 N s
43 10.901989 2 C s 131 10.950458 5 C px
14 -10.361609 1 O s 102 9.752541 4 C px
161 -8.798171 6 C py 130 -7.023026 5 C s
Vector 103 Occ=0.000000D+00 E= 4.236587D-01
MO Center= -3.4D-01, -2.1D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.844603 4 C s 43 23.933437 2 C s
14 -13.810325 1 O s 159 8.795168 6 C s
303 8.553942 12 H s 39 7.295215 2 C s
285 -5.435018 11 N s 227 -5.317768 9 O s
198 4.196058 8 C s 45 -4.034761 2 C py
Vector 104 Occ=0.000000D+00 E= 4.349216D-01
MO Center= -2.4D-01, 3.0D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.197847 4 C s 159 -11.623775 6 C s
14 -6.187394 1 O s 130 -5.360167 5 C s
102 5.297485 4 C px 131 4.801265 5 C px
126 -4.653090 5 C s 132 -4.616712 5 C py
285 4.369685 11 N s 160 -2.610336 6 C px
Vector 105 Occ=0.000000D+00 E= 4.512831D-01
MO Center= 2.5D-01, -5.7D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.725173 4 C s 285 8.855550 11 N s
256 -5.883095 10 O s 162 5.270650 6 C pz
39 5.080824 2 C s 160 -4.715374 6 C px
303 -4.270896 12 H s 199 4.046934 8 C px
103 3.727083 4 C py 133 -3.741275 5 C pz
Vector 106 Occ=0.000000D+00 E= 4.654945D-01
MO Center= -5.0D-01, 9.5D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.525332 2 C s 14 -8.152424 1 O s
285 -7.264611 11 N s 103 6.244783 4 C py
39 5.763340 2 C s 101 -5.418667 4 C s
160 4.902821 6 C px 132 -4.816819 5 C py
227 4.685444 9 O s 198 -4.264265 8 C s
Vector 107 Occ=0.000000D+00 E= 4.688204D-01
MO Center= -1.8D-01, 3.1D-01, -3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.829936 8 C s 159 -23.829983 6 C s
130 -20.472891 5 C s 101 16.633391 4 C s
97 10.569044 4 C s 200 7.655566 8 C py
131 7.105934 5 C px 227 -6.553796 9 O s
161 6.218408 6 C py 43 4.907531 2 C s
Vector 108 Occ=0.000000D+00 E= 4.767954D-01
MO Center= 9.0D-01, 1.5D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.837758 8 C s 101 -7.171248 4 C s
256 -5.988421 10 O s 285 -5.722873 11 N s
194 5.669634 8 C s 155 4.671700 6 C s
126 4.645510 5 C s 161 4.444100 6 C py
227 -4.339642 9 O s 200 4.311805 8 C py
Vector 109 Occ=0.000000D+00 E= 4.958709D-01
MO Center= -9.1D-01, 9.8D-01, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.749001 3 O s 39 -5.707317 2 C s
43 -5.659038 2 C s 101 -4.827030 4 C s
103 4.706089 4 C py 155 4.260879 6 C s
133 -4.169946 5 C pz 41 -3.478167 2 C py
159 3.248867 6 C s 323 3.182266 14 H s
Vector 110 Occ=0.000000D+00 E= 5.028939D-01
MO Center= 2.2D-03, 9.7D-01, -4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.652360 2 C s 155 9.951990 6 C s
194 -7.152976 8 C s 39 6.167965 2 C s
133 -5.788175 5 C pz 14 -5.440886 1 O s
344 -4.373412 16 H s 72 -3.704427 3 O s
285 -3.589471 11 N s 132 -3.255327 5 C py
center of mass
--------------
x = -0.05045491 y = -0.02836472 z = 0.03707590
moments of inertia (a.u.)
------------------
1483.209228737588 521.673338994923 421.294964707255
521.673338994923 1525.923018255379 -318.913971267736
421.294964707255 -318.913971267736 2196.494324153391
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.125915 0.002981 0.002981 2.119953
1 0 1 0 0.138052 -0.368339 -0.368339 0.874729
1 0 0 1 -1.022942 -0.110336 -0.110336 -0.802270
2 2 0 0 -40.182626 -327.860708 -327.860708 615.538789
2 1 1 0 3.853608 134.070639 134.070639 -264.287669
2 1 0 1 5.483534 109.079500 109.079500 -212.675466
2 0 2 0 -54.107077 -307.408176 -307.408176 560.709276
2 0 1 1 -6.641170 -79.243945 -79.243945 151.846719
2 0 0 2 -46.726305 -134.365742 -134.365742 222.005179
Line search:
step= 1.00 grad=-2.3D-05 hess= 7.2D-06 energy= -551.617314 mode=downhill
new step= 1.59 predicted energy= -551.617316
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.70093315 0.12924651 1.45954792
2 C 6.0000 -1.52344401 1.25019821 0.75117088
3 O 8.0000 -1.66882343 2.33056673 1.24815129
4 C 6.0000 -1.07844775 1.06802383 -0.69067901
5 C 6.0000 0.45086879 1.01131502 -0.78643004
6 C 6.0000 1.12733911 -0.10811508 0.02123130
7 H 1.0000 0.87599326 0.01315619 1.07609930
8 C 6.0000 0.56655312 -1.46792445 -0.40667833
9 O 8.0000 -0.53989298 -1.84068620 -0.10182322
10 O 8.0000 1.37023515 -2.19209462 -1.16294736
11 N 7.0000 2.57243106 -0.08905057 -0.21590277
12 H 1.0000 -1.47366113 -0.65733540 0.92819295
13 H 1.0000 -1.42914745 1.93346227 -1.24614084
14 H 1.0000 -1.52248794 0.17233479 -1.12063001
15 H 1.0000 0.85869263 1.95715221 -0.42534202
16 H 1.0000 0.73822977 0.90589962 -1.83521571
17 H 1.0000 2.21253062 -1.69397508 -1.21013473
18 H 1.0000 3.09479782 -0.27574671 0.62986230
19 H 1.0000 2.87593700 0.80821157 -0.57065157
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 572.9166724065
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.2295031854 0.9014937787 -0.7750936383
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.10283E-06
Largest S eigenvalue : 6.10283E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.10D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 509.3
Time prior to 1st pass: 509.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6172799006 -1.12D+03 7.93D-05 1.98D-04 515.2
d= 0,ls=0.0,diis 2 -551.6173143066 -3.44D-05 1.03D-05 7.12D-06 521.1
d= 0,ls=0.0,diis 3 -551.6173159959 -1.69D-06 4.66D-06 2.03D-06 527.0
d= 0,ls=0.0,diis 4 -551.6173161016 -1.06D-07 2.11D-06 1.93D-06 532.9
Total DFT energy = -551.617316101644
One electron energy = -1888.965658072744
Coulomb energy = 836.096703511631
Exchange-Corr. energy = -71.665033947025
Nuclear repulsion energy = 572.916672406494
Numeric. integr. density = 78.000050883415
Total iterative time = 23.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.057008D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566409 4 C s 89 0.453240 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263590D+00
MO Center= 8.0D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.396352 10 O s 219 0.251925 9 O s
252 0.244872 10 O s 190 0.228784 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226415D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390225 1 O s 64 0.263310 3 O s
10 0.235039 1 O s 35 0.233143 2 C s
68 0.154906 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174777D+00
MO Center= 2.8D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403159 9 O s 248 -0.308500 10 O s
223 0.297751 9 O s 252 -0.201210 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138767D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394927 3 O s 6 -0.330147 1 O s
68 0.271087 3 O s 10 -0.214304 1 O s
Vector 15 Occ=2.000000D+00 E=-1.052992D+00
MO Center= 2.1D+00, -1.6D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419855 11 N s 281 0.226776 11 N s
151 0.222529 6 C s
Vector 16 Occ=2.000000D+00 E=-9.238597D-01
MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304878 5 C s 93 0.265931 4 C s
277 -0.173841 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335601D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.289482 6 C s 93 -0.262566 4 C s
277 -0.162290 11 N s 190 0.161209 8 C s
Vector 18 Occ=2.000000D+00 E=-7.588231D-01
MO Center= 2.2D-01, 3.7D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299370 5 C s 190 -0.200847 8 C s
93 -0.168534 4 C s 35 -0.163645 2 C s
Vector 19 Occ=2.000000D+00 E=-7.212022D-01
MO Center= 9.1D-01, -1.5D+00, -6.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.260911 10 O px 190 -0.194759 8 C s
245 0.175538 10 O px 253 0.166093 10 O px
155 0.151364 6 C s
Vector 20 Occ=2.000000D+00 E=-6.954370D-01
MO Center= -1.2D+00, 2.5D-01, 8.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.283912 1 O py 35 0.250599 2 C s
4 0.191003 1 O py 12 0.175303 1 O py
Vector 21 Occ=2.000000D+00 E=-6.439306D-01
MO Center= 7.0D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.154804 8 C s
Vector 22 Occ=2.000000D+00 E=-6.236293D-01
MO Center= 1.4D+00, 8.7D-02, -4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.171092 11 N pz 362 0.160086 18 H s
Vector 23 Occ=2.000000D+00 E=-6.026390D-01
MO Center= 8.4D-01, -3.6D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183607 11 N px 152 0.168758 6 C px
156 0.150073 6 C px
Vector 24 Occ=2.000000D+00 E=-5.910900D-01
MO Center= -2.8D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.167760 2 C s
Vector 25 Occ=2.000000D+00 E=-5.768844D-01
MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202680 9 O px 224 0.152042 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534970D-01
MO Center= 4.1D-01, -6.8D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176362 10 O pz 191 0.168867 8 C px
Vector 27 Occ=2.000000D+00 E=-5.422038D-01
MO Center= -7.8D-01, 4.1D-01, 3.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.257007 4 C s 9 -0.188387 1 O pz
43 -0.160942 2 C s 159 -0.157450 6 C s
66 0.150747 3 O py
Vector 28 Occ=2.000000D+00 E=-5.326448D-01
MO Center= -5.7D-01, 7.6D-01, 4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.208570 4 C s 36 -0.160572 2 C px
159 -0.158182 6 C s
Vector 29 Occ=2.000000D+00 E=-5.214969D-01
MO Center= -2.8D-01, 5.4D-01, 4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.170238 10 O py
Vector 30 Occ=2.000000D+00 E=-4.937246D-01
MO Center= -2.4D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.160236 5 C s
Vector 31 Occ=2.000000D+00 E=-4.780637D-01
MO Center= -1.9D-01, 2.1D-02, -9.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.247512 6 C s 130 0.245454 5 C s
198 -0.221833 8 C s 250 0.172534 10 O py
Vector 32 Occ=2.000000D+00 E=-4.639593D-01
MO Center= 1.4D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169337 8 C s
Vector 33 Occ=2.000000D+00 E=-4.490813D-01
MO Center= -1.2D-01, 5.0D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.214252 5 C px 94 0.202506 4 C px
127 -0.178015 5 C px
Vector 34 Occ=2.000000D+00 E=-4.301409D-01
MO Center= -7.4D-01, 6.9D-01, 4.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.204336 1 O pz 13 0.164710 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.174407D-01
MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.342616 4 C s 159 -0.309890 6 C s
222 -0.255340 9 O pz 226 -0.230069 9 O pz
251 0.229918 10 O pz 255 0.215362 10 O pz
130 -0.199280 5 C s 218 -0.170892 9 O pz
247 0.153603 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.014132D-01
MO Center= 1.2D+00, -6.2D-01, -2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.195147 9 O py 280 0.190698 11 N pz
225 0.188000 9 O py 284 0.185418 11 N pz
283 0.178669 11 N py 279 0.169400 11 N py
281 -0.152979 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882881D-01
MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.287326 3 O px 7 0.264091 1 O px
11 0.259100 1 O px 69 -0.251954 3 O px
61 -0.192058 3 O px 3 0.177656 1 O px
Vector 38 Occ=2.000000D+00 E=-3.614694D-01
MO Center= 8.7D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.224025 9 O py 225 0.221813 9 O py
281 0.176040 11 N s 283 -0.171737 11 N py
155 0.170353 6 C s 279 -0.170806 11 N py
217 0.153073 9 O py 280 -0.150814 11 N pz
284 -0.150803 11 N pz
Vector 39 Occ=2.000000D+00 E=-3.474823D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.451622 4 C s 67 -0.342856 3 O pz
71 -0.315889 3 O pz 159 -0.278723 6 C s
63 -0.233048 3 O pz 43 -0.195697 2 C s
Vector 40 Occ=0.000000D+00 E=-2.294594D-02
MO Center= 3.3D+00, 4.9D-01, -7.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.833744 2 C s 159 1.719198 6 C s
160 1.397865 6 C px 130 1.182190 5 C s
364 -1.179622 18 H s 374 -1.045659 19 H s
198 0.836620 8 C s 344 -0.792945 16 H s
334 -0.723300 15 H s 101 -0.646285 4 C s
Vector 41 Occ=0.000000D+00 E=-3.474819D-03
MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.440798 4 C s 344 -2.314638 16 H s
198 2.013047 8 C s 314 -1.622450 13 H s
159 -1.361944 6 C s 364 1.232049 18 H s
178 1.153811 7 H s 133 -0.866167 5 C pz
161 0.792238 6 C py 131 0.613538 5 C px
Vector 42 Occ=0.000000D+00 E= 6.139028D-03
MO Center= 1.5D+00, 1.6D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.228974 8 C s 334 2.368119 15 H s
130 -1.772377 5 C s 161 1.755862 6 C py
43 -1.681536 2 C s 354 -1.518946 17 H s
178 1.501997 7 H s 159 -1.452244 6 C s
131 -1.336391 5 C px 133 -1.305505 5 C pz
Vector 43 Occ=0.000000D+00 E= 7.616781D-03
MO Center= 7.1D-01, 1.1D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.806101 8 C s 178 -2.644643 7 H s
374 1.981539 19 H s 130 -1.650298 5 C s
162 1.518444 6 C pz 43 1.470454 2 C s
200 1.333958 8 C py 324 -1.302460 14 H s
159 -1.246351 6 C s 161 1.136495 6 C py
Vector 44 Occ=0.000000D+00 E= 1.959372D-02
MO Center= 6.3D-01, -8.0D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.977216 4 C s 354 2.037458 17 H s
314 -1.940606 13 H s 198 -1.234298 8 C s
199 -1.047181 8 C px 159 -0.972801 6 C s
103 0.842884 4 C py 324 -0.811312 14 H s
43 0.739850 2 C s 132 -0.698454 5 C py
Vector 45 Occ=0.000000D+00 E= 3.256146D-02
MO Center= -4.6D-01, -9.4D-03, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.073402 6 C s 101 8.477316 4 C s
130 -6.122078 5 C s 198 5.593694 8 C s
344 3.799758 16 H s 324 -3.735380 14 H s
103 -2.536198 4 C py 131 2.535162 5 C px
102 2.356002 4 C px 374 -2.337301 19 H s
Vector 46 Occ=0.000000D+00 E= 3.347247D-02
MO Center= 1.1D+00, 3.0D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.467362 4 C s 178 3.613172 7 H s
314 -3.419667 13 H s 160 3.000827 6 C px
159 -2.613731 6 C s 43 -2.587168 2 C s
364 -2.427518 18 H s 344 2.184786 16 H s
133 1.610953 5 C pz 103 1.515740 4 C py
Vector 47 Occ=0.000000D+00 E= 3.588722D-02
MO Center= 8.6D-01, 4.2D-01, -9.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.390858 4 C s 198 -5.514706 8 C s
43 -3.912225 2 C s 314 3.463416 13 H s
334 3.104180 15 H s 324 -2.938723 14 H s
103 -2.656260 4 C py 354 2.310408 17 H s
130 2.239631 5 C s 104 2.223143 4 C pz
Vector 48 Occ=0.000000D+00 E= 4.647860D-02
MO Center= 4.9D-02, 1.3D-01, 5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.392277 2 C s 198 5.627255 8 C s
130 -5.251934 5 C s 334 5.159412 15 H s
324 4.644486 14 H s 101 -4.278030 4 C s
103 3.473817 4 C py 344 -3.151193 16 H s
314 -2.934839 13 H s 132 -2.884772 5 C py
Vector 49 Occ=0.000000D+00 E= 4.973160D-02
MO Center= -8.0D-01, 5.1D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.585871 4 C s 178 -3.891042 7 H s
131 3.195878 5 C px 162 2.848905 6 C pz
344 -2.855838 16 H s 132 -2.632722 5 C py
334 2.111479 15 H s 102 1.887652 4 C px
198 -1.852633 8 C s 304 1.767759 12 H s
Vector 50 Occ=0.000000D+00 E= 5.513227D-02
MO Center= -1.8D-01, 4.5D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -4.322003 8 C s 43 4.288192 2 C s
285 3.575724 11 N s 160 -3.090704 6 C px
334 3.023216 15 H s 178 -2.745818 7 H s
131 2.590014 5 C px 200 -2.591203 8 C py
161 -2.473482 6 C py 132 -2.261976 5 C py
Vector 51 Occ=0.000000D+00 E= 6.701150D-02
MO Center= 8.0D-02, 3.0D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.998136 2 C s 198 -5.419162 8 C s
178 4.339058 7 H s 101 -4.152583 4 C s
159 3.650673 6 C s 314 3.231000 13 H s
130 3.175032 5 C s 364 -3.120960 18 H s
161 -3.048963 6 C py 344 -2.859592 16 H s
Vector 52 Occ=0.000000D+00 E= 7.902455D-02
MO Center= 6.7D-01, -1.8D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.683021 11 N s 101 -4.582482 4 C s
131 -3.715218 5 C px 160 -3.630904 6 C px
178 3.285061 7 H s 324 -2.835901 14 H s
198 -2.489227 8 C s 374 2.287991 19 H s
130 -2.150545 5 C s 200 -2.005437 8 C py
Vector 53 Occ=0.000000D+00 E= 8.291267D-02
MO Center= -1.1D+00, 3.1D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.200150 4 C s 43 -10.708082 2 C s
130 4.097131 5 C s 46 3.352705 2 C pz
104 3.348860 4 C pz 162 3.328681 6 C pz
200 -3.228968 8 C py 45 3.121633 2 C py
160 -2.832290 6 C px 198 -2.643383 8 C s
Vector 54 Occ=0.000000D+00 E= 9.055704D-02
MO Center= 8.4D-03, -1.7D-01, -6.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.442865 4 C s 159 -8.096675 6 C s
160 -7.390646 6 C px 43 -7.249999 2 C s
285 5.952747 11 N s 324 3.694703 14 H s
178 3.607997 7 H s 130 -3.278410 5 C s
314 -2.831582 13 H s 46 2.729420 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.504493D-02
MO Center= 1.6D-01, -2.4D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.634279 8 C s 43 9.770504 2 C s
101 -7.618388 4 C s 130 -7.643648 5 C s
161 7.631233 6 C py 104 -5.458337 4 C pz
200 3.632328 8 C py 285 -3.142920 11 N s
324 -3.060940 14 H s 199 2.936572 8 C px
Vector 56 Occ=0.000000D+00 E= 9.899010D-02
MO Center= -2.8D-02, 2.5D-01, 2.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.180535 6 C s 101 6.073056 4 C s
43 4.363828 2 C s 130 -3.889776 5 C s
161 -3.721581 6 C py 102 3.139338 4 C px
131 2.927846 5 C px 200 2.800503 8 C py
72 -2.667100 3 O s 160 1.862590 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041070D-01
MO Center= -5.3D-01, 2.3D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.492106 4 C s 159 -8.795607 6 C s
131 8.020304 5 C px 162 5.132094 6 C pz
102 4.433924 4 C px 43 -3.818001 2 C s
201 -3.461361 8 C pz 161 -3.419764 6 C py
46 3.236811 2 C pz 344 -2.482740 16 H s
Vector 58 Occ=0.000000D+00 E= 1.093978D-01
MO Center= 5.8D-01, 1.8D-01, -9.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.959470 6 C s 130 15.603749 5 C s
198 -13.882848 8 C s 101 -12.260327 4 C s
160 8.152481 6 C px 285 -7.197924 11 N s
162 -5.370884 6 C pz 199 -5.163928 8 C px
102 -4.813681 4 C px 131 -4.311656 5 C px
Vector 59 Occ=0.000000D+00 E= 1.183628D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.936067 8 C s 43 11.290309 2 C s
161 4.536117 6 C py 101 -4.338864 4 C s
314 -4.252031 13 H s 132 3.844318 5 C py
344 -3.736835 16 H s 133 -3.704753 5 C pz
334 -3.571445 15 H s 200 3.172387 8 C py
Vector 60 Occ=0.000000D+00 E= 1.227644D-01
MO Center= 8.7D-01, 3.5D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.611826 4 C s 159 -15.480813 6 C s
131 8.699766 5 C px 130 -7.496546 5 C s
178 7.275813 7 H s 43 -3.930785 2 C s
162 -3.545473 6 C pz 102 3.353074 4 C px
304 2.559277 12 H s 160 -2.342268 6 C px
Vector 61 Occ=0.000000D+00 E= 1.307282D-01
MO Center= 5.3D-01, 1.7D-02, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.889707 8 C s 43 17.714131 2 C s
104 -8.740403 4 C pz 161 -8.437036 6 C py
159 7.994020 6 C s 101 -6.976740 4 C s
131 6.906662 5 C px 130 5.827158 5 C s
178 -5.420921 7 H s 133 5.083016 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354785D-01
MO Center= -6.0D-01, 9.5D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.387951 8 C s 130 -8.851958 5 C s
178 7.240225 7 H s 159 -6.438700 6 C s
132 5.934729 5 C py 161 5.919774 6 C py
101 -5.216794 4 C s 334 -5.105237 15 H s
102 4.324623 4 C px 200 4.075524 8 C py
Vector 63 Occ=0.000000D+00 E= 1.399952D-01
MO Center= 7.4D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.272438 8 C s 159 25.072389 6 C s
130 19.947599 5 C s 101 -18.642656 4 C s
161 -11.271249 6 C py 162 -9.600600 6 C pz
131 -8.474807 5 C px 285 -7.340202 11 N s
133 7.194314 5 C pz 102 -6.671880 4 C px
Vector 64 Occ=0.000000D+00 E= 1.438279D-01
MO Center= 9.8D-03, 7.2D-02, -9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.525888 8 C s 101 20.922877 4 C s
159 -16.573257 6 C s 43 -16.352737 2 C s
130 -10.785269 5 C s 161 7.562032 6 C py
46 6.669596 2 C pz 200 6.512038 8 C py
344 5.263624 16 H s 104 5.183151 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.476935D-01
MO Center= -3.2D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 9.994085 14 H s 101 -7.426247 4 C s
103 7.368567 4 C py 130 -6.836103 5 C s
198 4.680033 8 C s 43 4.259153 2 C s
199 4.270179 8 C px 344 4.192278 16 H s
314 -3.918139 13 H s 159 -3.817697 6 C s
Vector 66 Occ=0.000000D+00 E= 1.510371D-01
MO Center= 9.5D-01, 9.0D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.557695 4 C s 162 7.607354 6 C pz
178 -7.615409 7 H s 43 -6.937581 2 C s
103 6.852935 4 C py 132 -6.729507 5 C py
324 5.981720 14 H s 160 5.422125 6 C px
133 -5.220103 5 C pz 285 -5.152773 11 N s
Vector 67 Occ=0.000000D+00 E= 1.614868D-01
MO Center= 7.8D-02, 1.4D-01, -9.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.139107 4 C s 198 8.514581 8 C s
344 7.145939 16 H s 324 -6.628030 14 H s
132 6.294398 5 C py 159 -6.027307 6 C s
160 5.779051 6 C px 133 4.884038 5 C pz
334 -4.746733 15 H s 103 -3.527419 4 C py
Vector 68 Occ=0.000000D+00 E= 1.641490D-01
MO Center= -5.0D-02, 4.0D-01, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.547366 2 C s 198 -15.128040 8 C s
102 11.652778 4 C px 161 -8.424009 6 C py
160 7.978915 6 C px 159 -6.881771 6 C s
46 -6.699286 2 C pz 131 6.502588 5 C px
314 5.345372 13 H s 133 5.234102 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.685262D-01
MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.951802 4 C s 159 -20.851758 6 C s
43 -11.343230 2 C s 131 9.280569 5 C px
102 7.657189 4 C px 161 -6.731828 6 C py
198 -6.021292 8 C s 133 4.749999 5 C pz
130 -4.178690 5 C s 132 -4.041782 5 C py
Vector 70 Occ=0.000000D+00 E= 1.729496D-01
MO Center= 7.5D-02, 9.2D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.848167 2 C s 130 -23.180818 5 C s
159 -18.630550 6 C s 198 13.859529 8 C s
131 8.232361 5 C px 102 7.974546 4 C px
334 7.100162 15 H s 132 -6.473992 5 C py
103 6.115401 4 C py 324 5.866379 14 H s
Vector 71 Occ=0.000000D+00 E= 1.801834D-01
MO Center= 8.7D-01, 1.1D-01, -8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.471633 4 C s 43 -22.165374 2 C s
104 8.914933 4 C pz 132 -8.724748 5 C py
159 -8.692116 6 C s 103 6.638432 4 C py
46 5.255799 2 C pz 162 5.012345 6 C pz
334 4.845770 15 H s 133 -4.178409 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.985986D-01
MO Center= 1.9D+00, 6.5D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.032625 4 C s 159 -24.267343 6 C s
131 14.663669 5 C px 130 -10.569229 5 C s
102 9.919485 4 C px 178 5.534236 7 H s
132 -4.608444 5 C py 198 3.811036 8 C s
43 -3.508321 2 C s 133 3.453487 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.031902D-01
MO Center= 1.1D+00, 5.2D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.503162 4 C s 159 -32.535475 6 C s
130 -18.678509 5 C s 198 18.103585 8 C s
131 15.943040 5 C px 162 11.559614 6 C pz
102 9.371697 4 C px 43 -9.152975 2 C s
285 6.864520 11 N s 132 -5.966381 5 C py
Vector 74 Occ=0.000000D+00 E= 2.124152D-01
MO Center= 1.1D+00, -9.9D-04, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.822474 4 C s 43 -28.079675 2 C s
198 -26.904225 8 C s 130 12.789625 5 C s
161 -10.852715 6 C py 132 -9.856032 5 C py
162 9.566283 6 C pz 104 8.712606 4 C pz
285 8.694599 11 N s 131 7.124519 5 C px
Vector 75 Occ=0.000000D+00 E= 2.185613D-01
MO Center= 1.0D+00, -2.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.200324 8 C s 101 14.468609 4 C s
285 -9.260639 11 N s 160 7.767860 6 C px
162 7.459597 6 C pz 178 -7.381586 7 H s
155 6.141133 6 C s 159 -5.676220 6 C s
43 -5.491335 2 C s 200 5.420363 8 C py
Vector 76 Occ=0.000000D+00 E= 2.271013D-01
MO Center= 4.1D-01, 3.8D-02, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.890164 2 C s 198 -8.274339 8 C s
161 -7.307534 6 C py 162 -5.067746 6 C pz
159 -4.286176 6 C s 304 -4.238795 12 H s
199 -4.190930 8 C px 285 4.190842 11 N s
14 -4.078093 1 O s 194 3.846541 8 C s
Vector 77 Occ=0.000000D+00 E= 2.345954D-01
MO Center= -3.1D-01, -5.9D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.875087 8 C s 130 -10.983232 5 C s
159 -9.465495 6 C s 161 6.970340 6 C py
43 5.892929 2 C s 133 -4.756075 5 C pz
194 -3.489801 8 C s 160 3.234612 6 C px
200 3.103028 8 C py 126 2.632656 5 C s
Vector 78 Occ=0.000000D+00 E= 2.422599D-01
MO Center= -1.3D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.149865 4 C s 43 -12.135882 2 C s
198 -9.879931 8 C s 104 7.880789 4 C pz
130 7.337953 5 C s 132 -6.890561 5 C py
133 -6.366861 5 C pz 334 4.583285 15 H s
344 -3.884831 16 H s 343 -3.828731 16 H s
Vector 79 Occ=0.000000D+00 E= 2.457007D-01
MO Center= -4.1D-01, -7.5D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.842158 4 C s 43 9.954298 2 C s
159 5.618610 6 C s 39 5.142861 2 C s
194 -4.638656 8 C s 14 -4.288298 1 O s
285 3.923933 11 N s 198 -3.486896 8 C s
131 -3.250284 5 C px 227 3.016328 9 O s
Vector 80 Occ=0.000000D+00 E= 2.541849D-01
MO Center= -4.0D-01, 3.4D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.594092 2 C s 198 -14.407186 8 C s
161 -8.986191 6 C py 101 -8.548106 4 C s
285 5.476678 11 N s 104 -5.426712 4 C pz
133 4.708830 5 C pz 46 -4.445829 2 C pz
103 -4.183957 4 C py 131 4.135806 5 C px
Vector 81 Occ=0.000000D+00 E= 2.625219D-01
MO Center= -2.5D-02, 8.9D-01, 8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.071870 2 C s 101 -19.818588 4 C s
104 -9.730641 4 C pz 131 7.459350 5 C px
46 -6.990596 2 C pz 344 -6.432130 16 H s
159 6.223787 6 C s 44 5.813179 2 C px
14 -5.276731 1 O s 178 -5.288497 7 H s
Vector 82 Occ=0.000000D+00 E= 2.655689D-01
MO Center= 3.3D-01, 5.4D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.244546 6 C s 130 17.861094 5 C s
43 -11.959589 2 C s 198 -11.202745 8 C s
285 -8.566004 11 N s 102 -7.203000 4 C px
103 6.958950 4 C py 101 -6.713947 4 C s
131 -6.115976 5 C px 126 -5.231732 5 C s
Vector 83 Occ=0.000000D+00 E= 2.724334D-01
MO Center= 9.0D-01, -7.5D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.508168 6 C s 101 9.975167 4 C s
285 9.907324 11 N s 178 6.218208 7 H s
130 -5.918514 5 C s 160 -5.339062 6 C px
131 4.931614 5 C px 132 3.962590 5 C py
133 3.934439 5 C pz 334 -3.666708 15 H s
Vector 84 Occ=0.000000D+00 E= 2.836645D-01
MO Center= 2.5D-01, -6.8D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.972419 4 C s 159 -23.783327 6 C s
43 -18.863071 2 C s 198 14.826424 8 C s
130 -11.219175 5 C s 162 8.582243 6 C pz
104 8.442438 4 C pz 161 8.053944 6 C py
131 6.553600 5 C px 285 6.371379 11 N s
Vector 85 Occ=0.000000D+00 E= 2.918734D-01
MO Center= 3.0D-01, -2.7D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.539713 8 C s 159 -24.090921 6 C s
130 -20.195726 5 C s 101 19.302605 4 C s
285 13.391795 11 N s 162 11.989095 6 C pz
160 -9.822374 6 C px 161 8.052721 6 C py
43 -7.745939 2 C s 178 -7.545685 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948661D-01
MO Center= -3.1D-01, 4.6D-02, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.944878 4 C s 159 -32.579154 6 C s
198 22.460376 8 C s 130 -19.183544 5 C s
43 -10.415517 2 C s 131 6.469582 5 C px
285 6.341943 11 N s 200 6.289342 8 C py
102 5.457196 4 C px 161 4.516594 6 C py
Vector 87 Occ=0.000000D+00 E= 3.008097D-01
MO Center= -1.4D-01, -4.7D-01, -9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.851087 4 C s 43 -13.517244 2 C s
160 -8.973727 6 C px 285 8.354770 11 N s
159 -7.690233 6 C s 103 6.974139 4 C py
162 5.932485 6 C pz 324 5.742061 14 H s
131 5.523430 5 C px 132 -5.503105 5 C py
Vector 88 Occ=0.000000D+00 E= 3.069883D-01
MO Center= 5.2D-01, -1.1D+00, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.424085 11 N s 101 -4.146762 4 C s
131 -4.002513 5 C px 200 -3.992549 8 C py
353 -3.717918 17 H s 43 3.633451 2 C s
363 -3.404414 18 H s 198 -3.300196 8 C s
103 -2.733617 4 C py 159 2.294020 6 C s
Vector 89 Occ=0.000000D+00 E= 3.110819D-01
MO Center= -3.2D-01, -5.7D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.924933 4 C s 159 -12.670760 6 C s
198 11.536316 8 C s 43 -7.144517 2 C s
160 6.512007 6 C px 161 6.228296 6 C py
103 -5.954123 4 C py 130 -5.686358 5 C s
285 -5.689139 11 N s 303 5.428263 12 H s
Vector 90 Occ=0.000000D+00 E= 3.161445D-01
MO Center= -1.1D+00, -1.9D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.126143 4 C s 43 -9.560599 2 C s
159 -8.840095 6 C s 160 7.785902 6 C px
130 -4.384825 5 C s 198 4.293079 8 C s
14 3.993441 1 O s 39 -3.906691 2 C s
324 -3.915298 14 H s 304 3.785408 12 H s
Vector 91 Occ=0.000000D+00 E= 3.224165D-01
MO Center= -2.8D-01, -2.7D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.537548 4 C s 198 -8.108727 8 C s
162 8.005680 6 C pz 43 -6.964825 2 C s
159 -6.565618 6 C s 161 -4.432493 6 C py
324 -4.429964 14 H s 103 -4.160772 4 C py
256 3.972347 10 O s 178 -3.890099 7 H s
Vector 92 Occ=0.000000D+00 E= 3.290288D-01
MO Center= -2.6D-01, 2.3D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.677927 4 C s 43 -18.457558 2 C s
159 -11.101663 6 C s 162 10.929863 6 C pz
160 -9.381141 6 C px 198 7.085758 8 C s
303 6.908856 12 H s 131 5.133295 5 C px
256 5.016575 10 O s 14 -4.640004 1 O s
Vector 93 Occ=0.000000D+00 E= 3.310993D-01
MO Center= -1.1D-01, 1.0D+00, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.903970 4 C s 43 -19.093535 2 C s
159 -9.544581 6 C s 104 5.372844 4 C pz
103 -4.861013 4 C py 46 4.537014 2 C pz
130 4.316872 5 C s 334 -4.081742 15 H s
178 3.995390 7 H s 45 3.827135 2 C py
Vector 94 Occ=0.000000D+00 E= 3.409432D-01
MO Center= -8.5D-01, -5.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.600521 8 C s 43 -8.747446 2 C s
103 8.004414 4 C py 161 7.959001 6 C py
102 -6.941112 4 C px 314 -6.405405 13 H s
101 -5.243535 4 C s 160 -4.765058 6 C px
131 -4.293060 5 C px 201 4.225319 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.426963D-01
MO Center= -8.1D-01, -2.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.878574 4 C s 198 17.740790 8 C s
159 -17.486796 6 C s 130 -10.755676 5 C s
160 7.265489 6 C px 285 -6.083630 11 N s
161 5.792924 6 C py 102 4.114784 4 C px
256 -3.879904 10 O s 103 3.403088 4 C py
Vector 96 Occ=0.000000D+00 E= 3.567309D-01
MO Center= -8.9D-01, 9.7D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.735905 11 N s 101 6.495308 4 C s
178 6.008915 7 H s 43 5.627763 2 C s
162 -5.535912 6 C pz 46 -5.148431 2 C pz
160 -5.032463 6 C px 131 4.825034 5 C px
102 4.637810 4 C px 227 -4.323073 9 O s
Vector 97 Occ=0.000000D+00 E= 3.652350D-01
MO Center= -8.3D-01, 5.4D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.103994 2 C s 285 13.814314 11 N s
101 -11.448127 4 C s 160 -5.875454 6 C px
130 -5.740100 5 C s 104 -5.113549 4 C pz
103 4.471823 4 C py 303 4.292035 12 H s
72 -3.811371 3 O s 353 -3.588657 17 H s
Vector 98 Occ=0.000000D+00 E= 3.778972D-01
MO Center= -1.7D-01, 6.8D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.063405 5 C s 198 -27.021596 8 C s
159 23.289587 6 C s 43 -20.239533 2 C s
101 18.749932 4 C s 161 -9.548194 6 C py
285 -7.168744 11 N s 46 7.086669 2 C pz
178 -7.093165 7 H s 177 -6.642967 7 H s
Vector 99 Occ=0.000000D+00 E= 3.836134D-01
MO Center= -2.6D-01, 1.2D+00, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.254810 2 C s 130 -9.658944 5 C s
159 -9.648266 6 C s 72 -7.067538 3 O s
285 -6.301672 11 N s 102 5.296762 4 C px
131 5.140725 5 C px 162 4.295698 6 C pz
324 4.311920 14 H s 46 -4.086979 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.937159D-01
MO Center= 6.1D-01, -5.7D-01, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.747577 4 C s 159 -25.070169 6 C s
198 -14.542305 8 C s 256 14.515133 10 O s
131 12.800135 5 C px 102 10.797297 4 C px
285 10.775800 11 N s 162 8.670529 6 C pz
130 -8.271145 5 C s 132 -7.889372 5 C py
Vector 101 Occ=0.000000D+00 E= 4.032801D-01
MO Center= -5.0D-01, -6.6D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.216116 4 C s 159 -18.616730 6 C s
130 -11.534109 5 C s 285 11.219444 11 N s
162 9.319584 6 C pz 256 8.642994 10 O s
131 7.480118 5 C px 43 -7.209701 2 C s
132 -7.086792 5 C py 102 5.939695 4 C px
Vector 102 Occ=0.000000D+00 E= 4.130866D-01
MO Center= -4.1D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.739068 4 C s 159 -19.579611 6 C s
198 -14.665201 8 C s 285 13.671884 11 N s
131 11.074158 5 C px 43 10.446032 2 C s
14 -10.089860 1 O s 102 9.829430 4 C px
161 -8.740536 6 C py 130 -7.203454 5 C s
Vector 103 Occ=0.000000D+00 E= 4.234351D-01
MO Center= -3.6D-01, -2.0D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.119890 2 C s 101 -24.209367 4 C s
14 -13.976725 1 O s 303 8.558393 12 H s
159 8.469551 6 C s 39 7.371984 2 C s
227 -5.255395 9 O s 285 -5.242126 11 N s
198 4.136948 8 C s 45 -4.096362 2 C py
Vector 104 Occ=0.000000D+00 E= 4.348422D-01
MO Center= -2.4D-01, 3.0D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.251081 4 C s 159 -11.744028 6 C s
14 -6.184666 1 O s 130 -5.422270 5 C s
102 5.331355 4 C px 131 4.826482 5 C px
126 -4.654768 5 C s 132 -4.617000 5 C py
285 4.470873 11 N s 160 -2.618371 6 C px
Vector 105 Occ=0.000000D+00 E= 4.511239D-01
MO Center= 2.4D-01, -5.6D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.922984 4 C s 285 8.809725 11 N s
256 -5.868477 10 O s 162 5.271911 6 C pz
39 5.041881 2 C s 160 -4.748441 6 C px
303 -4.352575 12 H s 199 4.048662 8 C px
103 3.745125 4 C py 159 -3.670750 6 C s
Vector 106 Occ=0.000000D+00 E= 4.653596D-01
MO Center= -4.9D-01, 7.6D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.438202 2 C s 14 -8.101409 1 O s
285 -7.244228 11 N s 103 6.106243 4 C py
39 5.793176 2 C s 101 -5.713779 4 C s
198 -5.135838 8 C s 160 4.894774 6 C px
132 -4.844984 5 C py 227 4.847434 9 O s
Vector 107 Occ=0.000000D+00 E= 4.688194D-01
MO Center= -1.9D-01, 3.2D-01, -3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.207825 8 C s 159 -23.900925 6 C s
130 -20.637302 5 C s 101 16.207358 4 C s
97 10.513881 4 C s 200 7.730696 8 C py
131 7.046925 5 C px 227 -6.561089 9 O s
161 6.363118 6 C py 43 5.347611 2 C s
Vector 108 Occ=0.000000D+00 E= 4.768074D-01
MO Center= 9.2D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.475351 8 C s 101 -6.967039 4 C s
256 -5.998141 10 O s 194 5.608323 8 C s
285 -5.565005 11 N s 155 4.728399 6 C s
126 4.644488 5 C s 161 4.335441 6 C py
200 4.217166 8 C py 227 -4.220933 9 O s
Vector 109 Occ=0.000000D+00 E= 4.957784D-01
MO Center= -9.0D-01, 9.8D-01, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.751367 3 O s 39 -5.677451 2 C s
43 -5.633299 2 C s 101 -4.882616 4 C s
103 4.715821 4 C py 155 4.249016 6 C s
133 -4.218981 5 C pz 41 -3.484821 2 C py
159 3.310506 6 C s 323 3.174461 14 H s
Vector 110 Occ=0.000000D+00 E= 5.030298D-01
MO Center= -1.1D-03, 9.8D-01, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.744580 2 C s 155 9.900082 6 C s
194 -7.182227 8 C s 39 6.145960 2 C s
133 -5.793446 5 C pz 14 -5.444856 1 O s
344 -4.375709 16 H s 72 -3.751404 3 O s
285 -3.533461 11 N s 132 -3.292724 5 C py
center of mass
--------------
x = -0.04885426 y = -0.02797036 z = 0.03747371
moments of inertia (a.u.)
------------------
1483.695368870388 520.568443273064 421.021843318862
520.568443273064 1524.627617126679 -318.997892265767
421.021843318862 -318.997892265767 2194.558203557034
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.119245 -0.055129 -0.055129 2.229503
1 0 1 0 0.139325 -0.381084 -0.381084 0.901494
1 0 0 1 -1.024001 -0.124454 -0.124454 -0.775094
2 2 0 0 -40.156448 -327.367648 -327.367648 614.578848
2 1 1 0 3.825566 133.779479 133.779479 -263.733392
2 1 0 1 5.484887 109.001557 109.001557 -212.518226
2 0 2 0 -54.107857 -307.375982 -307.375982 560.644107
2 0 1 1 -6.638136 -79.266746 -79.266746 151.895356
2 0 0 2 -46.735144 -134.519948 -134.519948 222.304752
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.214298 0.244240 2.758146 0.000357 -0.000287 0.000038
2 C -2.878892 2.362532 1.419507 0.000123 -0.000421 -0.000186
3 O -3.153619 4.404133 2.358664 -0.000205 0.000487 0.000149
4 C -2.037971 2.018272 -1.305194 -0.000062 0.000655 0.000037
5 C 0.852018 1.911108 -1.486137 0.000187 -0.000018 0.000280
6 C 2.130362 -0.204308 0.040121 0.000091 0.000269 -0.000208
7 H 1.655387 0.024862 2.033533 -0.000160 -0.000095 -0.000056
8 C 1.070630 -2.773975 -0.768511 -0.000833 -0.000502 -0.000044
9 O -1.020250 -3.478393 -0.192418 0.000513 0.000196 0.000091
10 O 2.589369 -4.142458 -2.197652 -0.000169 0.000089 -0.000032
11 N 4.861190 -0.168281 -0.407997 0.000111 -0.000459 0.000182
12 H -2.784816 -1.242184 1.754030 -0.000288 0.000098 -0.000102
13 H -2.700697 3.653714 -2.354865 -0.000149 -0.000217 -0.000192
14 H -2.877085 0.325666 -2.117684 0.000142 -0.000128 0.000136
15 H 1.622694 3.698481 -0.803780 0.000145 -0.000034 0.000136
16 H 1.395052 1.711902 -3.468055 -0.000288 0.000058 -0.000170
17 H 4.181077 -3.201149 -2.286823 0.000470 0.000082 0.000047
18 H 5.848320 -0.521086 1.190267 0.000007 0.000300 0.000040
19 H 5.434733 1.527298 -1.078375 0.000008 -0.000075 -0.000145
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.36 |
----------------------------------------
| WALL | 0.01 | 11.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -551.61731610 -1.8D-05 0.00053 0.00012 0.01035 0.03348 552.4
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33785 0.00011
2 Stretch 1 12 0.97606 -0.00009
3 Stretch 2 3 1.19805 0.00053
4 Stretch 2 4 1.51991 -0.00011
5 Stretch 4 5 1.53336 0.00008
6 Stretch 4 13 1.08651 -0.00003
7 Stretch 4 14 1.08825 -0.00001
8 Stretch 5 6 1.53722 0.00010
9 Stretch 5 15 1.09147 0.00007
10 Stretch 5 16 1.09254 0.00008
11 Stretch 6 7 1.09116 -0.00003
12 Stretch 6 8 1.53188 0.00011
13 Stretch 6 11 1.46454 0.00011
14 Stretch 8 9 1.20669 -0.00051
15 Stretch 8 10 1.31995 0.00008
16 Stretch 10 17 0.97970 0.00044
17 Stretch 11 18 1.01145 -0.00002
18 Stretch 11 19 1.01146 -0.00001
19 Bend 1 2 3 121.32093 0.00012
20 Bend 1 2 4 116.14924 -0.00020
21 Bend 2 1 12 110.85986 -0.00007
22 Bend 2 4 5 110.83487 -0.00003
23 Bend 2 4 13 107.15777 0.00008
24 Bend 2 4 14 110.73096 -0.00003
25 Bend 3 2 4 122.48858 0.00008
26 Bend 4 5 6 115.65954 -0.00008
27 Bend 4 5 15 108.66008 0.00011
28 Bend 4 5 16 109.01652 -0.00011
29 Bend 5 4 13 108.63017 0.00010
30 Bend 5 4 14 110.60020 -0.00009
31 Bend 5 6 7 109.00362 -0.00012
32 Bend 5 6 8 109.78900 0.00012
33 Bend 5 6 11 109.85644 0.00010
34 Bend 6 5 15 107.02604 -0.00006
35 Bend 6 5 16 108.56341 0.00015
36 Bend 6 8 9 122.63635 0.00001
37 Bend 6 8 10 115.09745 -0.00017
38 Bend 6 11 18 111.82644 -0.00001
39 Bend 6 11 19 111.37190 0.00002
40 Bend 7 6 8 106.52155 -0.00001
41 Bend 7 6 11 112.48075 0.00004
42 Bend 8 6 11 109.11953 -0.00014
43 Bend 8 10 17 105.79080 0.00010
44 Bend 9 8 10 122.24623 0.00017
45 Bend 13 4 14 108.77805 -0.00002
46 Bend 15 5 16 107.63268 0.00001
47 Bend 18 11 19 107.58068 -0.00003
48 Torsion 1 2 4 5 -88.47306 0.00009
49 Torsion 1 2 4 13 153.15289 -0.00005
50 Torsion 1 2 4 14 34.65837 -0.00006
51 Torsion 2 4 5 6 58.80764 -0.00011
52 Torsion 2 4 5 15 -61.53016 -0.00005
53 Torsion 2 4 5 16 -178.56718 -0.00006
54 Torsion 3 2 1 12 -175.38687 -0.00014
55 Torsion 3 2 4 5 89.21770 0.00010
56 Torsion 3 2 4 13 -29.15635 -0.00004
57 Torsion 3 2 4 14 -147.65088 -0.00005
58 Torsion 4 2 1 12 2.33302 -0.00013
59 Torsion 4 5 6 7 -59.29140 -0.00002
60 Torsion 4 5 6 8 57.03992 -0.00003
61 Torsion 4 5 6 11 177.04247 -0.00006
62 Torsion 5 6 8 9 -73.24731 0.00004
63 Torsion 5 6 8 10 105.15946 0.00009
64 Torsion 5 6 11 18 140.60439 -0.00015
65 Torsion 5 6 11 19 20.19799 -0.00012
66 Torsion 6 5 4 13 176.28476 0.00002
67 Torsion 6 5 4 14 -64.39924 0.00000
68 Torsion 6 8 10 17 5.04824 0.00005
69 Torsion 7 6 5 15 61.92951 0.00001
70 Torsion 7 6 5 16 177.84370 0.00007
71 Torsion 7 6 8 9 44.63742 -0.00004
72 Torsion 7 6 8 10 -136.95581 0.00001
73 Torsion 7 6 11 18 18.99474 -0.00009
74 Torsion 7 6 11 19 -101.41166 -0.00006
75 Torsion 8 6 5 15 178.26083 0.00001
76 Torsion 8 6 5 16 -65.82497 0.00006
77 Torsion 8 6 11 18 -98.98685 -0.00002
78 Torsion 8 6 11 19 140.60675 0.00001
79 Torsion 9 8 6 11 166.30255 -0.00008
80 Torsion 9 8 10 17 -176.53811 0.00010
81 Torsion 10 8 6 11 -15.29069 -0.00003
82 Torsion 11 6 5 15 -61.73661 -0.00002
83 Torsion 11 6 5 16 54.17758 0.00003
84 Torsion 13 4 5 15 55.94696 0.00008
85 Torsion 13 4 5 16 -61.09007 0.00007
86 Torsion 14 4 5 15 175.26296 0.00006
87 Torsion 14 4 5 16 58.22593 0.00005
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.10815E-06
Largest S eigenvalue : 6.10815E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.11D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 545.8
Time prior to 1st pass: 545.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6172929654 -1.12D+03 7.02D-05 1.80D-04 551.7
d= 0,ls=0.0,diis 2 -551.6173228700 -2.99D-05 9.02D-06 6.80D-06 557.6
d= 0,ls=0.0,diis 3 -551.6173241890 -1.32D-06 4.94D-06 3.25D-06 563.5
d= 0,ls=0.0,diis 4 -551.6173244246 -2.36D-07 2.11D-06 1.31D-06 569.4
Total DFT energy = -551.617324424586
One electron energy = -1889.001362743059
Coulomb energy = 836.114115724796
Exchange-Corr. energy = -71.665216375709
Nuclear repulsion energy = 572.935138969386
Numeric. integr. density = 78.000050280021
Total iterative time = 23.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.057001D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566409 4 C s 89 0.453240 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263580D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397145 10 O s 219 0.250998 9 O s
252 0.245399 10 O s 190 0.228574 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226515D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389910 1 O s 64 0.263816 3 O s
10 0.234826 1 O s 35 0.233224 2 C s
68 0.155233 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174571D+00
MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403687 9 O s 248 -0.307729 10 O s
223 0.298121 9 O s 252 -0.200783 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138948D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394540 3 O s 6 -0.330626 1 O s
68 0.270803 3 O s 10 -0.214639 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053001D+00
MO Center= 2.1D+00, -1.4D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419544 11 N s 281 0.226820 11 N s
151 0.222854 6 C s
Vector 16 Occ=2.000000D+00 E=-9.238858D-01
MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304823 5 C s 93 0.265912 4 C s
277 -0.174104 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335429D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.289231 6 C s 93 -0.262539 4 C s
277 -0.162416 11 N s 190 0.161484 8 C s
Vector 18 Occ=2.000000D+00 E=-7.588507D-01
MO Center= 2.2D-01, 3.7D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299242 5 C s 190 -0.200992 8 C s
93 -0.168380 4 C s 35 -0.163752 2 C s
Vector 19 Occ=2.000000D+00 E=-7.212616D-01
MO Center= 9.2D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.261025 10 O px 190 -0.194696 8 C s
245 0.175621 10 O px 253 0.166076 10 O px
155 0.151901 6 C s
Vector 20 Occ=2.000000D+00 E=-6.955713D-01
MO Center= -1.2D+00, 2.5D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284266 1 O py 35 0.250395 2 C s
4 0.191243 1 O py 12 0.175430 1 O py
Vector 21 Occ=2.000000D+00 E=-6.438827D-01
MO Center= 7.0D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.154673 8 C s
Vector 22 Occ=2.000000D+00 E=-6.235673D-01
MO Center= 1.4D+00, 8.7D-02, -4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170973 11 N pz 362 0.160318 18 H s
Vector 23 Occ=2.000000D+00 E=-6.026034D-01
MO Center= 8.4D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183622 11 N px 152 0.168855 6 C px
Vector 24 Occ=2.000000D+00 E=-5.911513D-01
MO Center= -2.8D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.167942 2 C s
Vector 25 Occ=2.000000D+00 E=-5.768542D-01
MO Center= 1.6D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202678 9 O px 101 0.151697 4 C s
224 0.152051 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534238D-01
MO Center= 4.1D-01, -6.8D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176665 10 O pz 191 0.168843 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421883D-01
MO Center= -7.8D-01, 4.2D-01, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.256069 4 C s 9 -0.188289 1 O pz
43 -0.160174 2 C s 159 -0.156524 6 C s
66 0.152565 3 O py
Vector 28 Occ=2.000000D+00 E=-5.325468D-01
MO Center= -5.6D-01, 7.4D-01, 4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.210973 4 C s 36 -0.160743 2 C px
159 -0.160463 6 C s
Vector 29 Occ=2.000000D+00 E=-5.215847D-01
MO Center= -2.7D-01, 5.4D-01, 4.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.170916 10 O py
Vector 30 Occ=2.000000D+00 E=-4.937582D-01
MO Center= -2.3D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.162864 5 C s
Vector 31 Occ=2.000000D+00 E=-4.782799D-01
MO Center= -1.9D-01, 1.5D-02, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.248056 6 C s 130 0.245086 5 C s
198 -0.221447 8 C s 250 0.172955 10 O py
Vector 32 Occ=2.000000D+00 E=-4.638849D-01
MO Center= 1.3D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169048 8 C s
Vector 33 Occ=2.000000D+00 E=-4.489878D-01
MO Center= -1.2D-01, 5.1D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.214737 5 C px 94 0.203089 4 C px
127 -0.178411 5 C px
Vector 34 Occ=2.000000D+00 E=-4.301956D-01
MO Center= -7.4D-01, 6.9D-01, 4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203746 1 O pz 13 0.164303 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.173483D-01
MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.344386 4 C s 159 -0.312047 6 C s
222 -0.254757 9 O pz 226 -0.229585 9 O pz
251 0.229113 10 O pz 255 0.214627 10 O pz
130 -0.200064 5 C s 218 -0.170507 9 O pz
247 0.153064 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.012167D-01
MO Center= 1.2D+00, -6.2D-01, -2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.196115 9 O py 280 0.191145 11 N pz
225 0.189065 9 O py 284 0.185930 11 N pz
283 0.176965 11 N py 279 0.167559 11 N py
281 -0.152499 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883925D-01
MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.287283 3 O px 7 0.264065 1 O px
11 0.259012 1 O px 69 -0.251866 3 O px
61 -0.192024 3 O px 3 0.177638 1 O px
Vector 38 Occ=2.000000D+00 E=-3.614501D-01
MO Center= 8.8D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.223429 9 O py 225 0.221228 9 O py
281 0.177181 11 N s 155 0.171036 6 C s
283 -0.171640 11 N py 279 -0.170638 11 N py
217 0.152672 9 O py 280 -0.152132 11 N pz
284 -0.152037 11 N pz
Vector 39 Occ=2.000000D+00 E=-3.475574D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.451234 4 C s 67 -0.342992 3 O pz
71 -0.316022 3 O pz 159 -0.278601 6 C s
63 -0.233140 3 O pz 43 -0.196415 2 C s
Vector 40 Occ=0.000000D+00 E=-2.288693D-02
MO Center= 3.3D+00, 4.8D-01, -4.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.829697 2 C s 159 1.717199 6 C s
160 1.397663 6 C px 130 1.175494 5 C s
364 -1.180726 18 H s 374 -1.045629 19 H s
198 0.849439 8 C s 344 -0.792748 16 H s
334 -0.721484 15 H s 101 -0.643846 4 C s
Vector 41 Occ=0.000000D+00 E=-3.445946D-03
MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.439343 4 C s 344 -2.311182 16 H s
198 2.025298 8 C s 314 -1.626961 13 H s
159 -1.362310 6 C s 364 1.230572 18 H s
178 1.159240 7 H s 133 -0.861918 5 C pz
161 0.793519 6 C py 131 0.611154 5 C px
Vector 42 Occ=0.000000D+00 E= 6.109463D-03
MO Center= 1.5D+00, 1.4D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.278350 8 C s 334 2.373880 15 H s
130 -1.780085 5 C s 161 1.772218 6 C py
43 -1.659062 2 C s 354 -1.511396 17 H s
159 -1.451182 6 C s 178 1.457762 7 H s
131 -1.347988 5 C px 133 -1.323827 5 C pz
Vector 43 Occ=0.000000D+00 E= 7.661468D-03
MO Center= 6.9D-01, 1.2D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.740002 8 C s 178 -2.677682 7 H s
374 1.976638 19 H s 130 -1.618740 5 C s
162 1.532787 6 C pz 43 1.521512 2 C s
200 1.325245 8 C py 324 -1.279757 14 H s
159 -1.223970 6 C s 161 1.092576 6 C py
Vector 44 Occ=0.000000D+00 E= 1.952285D-02
MO Center= 6.5D-01, -8.1D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.977484 4 C s 354 2.044705 17 H s
314 -1.931351 13 H s 198 -1.256910 8 C s
199 -1.047041 8 C px 159 -0.973726 6 C s
103 0.837946 4 C py 324 -0.807458 14 H s
43 0.742795 2 C s 132 -0.695907 5 C py
Vector 45 Occ=0.000000D+00 E= 3.255284D-02
MO Center= -4.7D-01, -5.6D-03, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.059986 6 C s 101 8.402102 4 C s
130 -6.120735 5 C s 198 5.612774 8 C s
324 -3.746839 14 H s 344 3.760400 16 H s
103 -2.561055 4 C py 131 2.525082 5 C px
102 2.354333 4 C px 374 -2.343511 19 H s
Vector 46 Occ=0.000000D+00 E= 3.347257D-02
MO Center= 1.1D+00, 3.0D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.620855 4 C s 178 3.643573 7 H s
314 -3.367331 13 H s 160 3.036239 6 C px
159 -2.739613 6 C s 43 -2.591240 2 C s
364 -2.426691 18 H s 344 2.228112 16 H s
133 1.635587 5 C pz 103 1.461861 4 C py
Vector 47 Occ=0.000000D+00 E= 3.592930D-02
MO Center= 8.5D-01, 4.3D-01, -9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.327471 4 C s 198 -5.480593 8 C s
43 -3.865469 2 C s 314 3.490127 13 H s
334 3.118061 15 H s 324 -2.933607 14 H s
103 -2.662029 4 C py 354 2.309188 17 H s
344 -2.268022 16 H s 130 2.246789 5 C s
Vector 48 Occ=0.000000D+00 E= 4.653167D-02
MO Center= 3.7D-02, 1.1D-01, 6.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.379646 2 C s 198 5.666826 8 C s
130 -5.266503 5 C s 334 5.124148 15 H s
324 4.643887 14 H s 101 -4.337109 4 C s
103 3.458566 4 C py 344 -3.132702 16 H s
314 -2.923177 13 H s 132 -2.851570 5 C py
Vector 49 Occ=0.000000D+00 E= 4.970884D-02
MO Center= -7.9D-01, 5.1D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.525774 4 C s 178 -3.919292 7 H s
131 3.204803 5 C px 344 -2.896611 16 H s
162 2.874130 6 C pz 132 -2.676605 5 C py
334 2.182079 15 H s 102 1.898575 4 C px
198 -1.795145 8 C s 304 1.732497 12 H s
Vector 50 Occ=0.000000D+00 E= 5.510675D-02
MO Center= -1.9D-01, 4.6D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.335809 2 C s 198 -4.317139 8 C s
285 3.562355 11 N s 160 -3.077958 6 C px
334 3.030615 15 H s 178 -2.738544 7 H s
131 2.583017 5 C px 200 -2.586482 8 C py
161 -2.471113 6 C py 132 -2.262224 5 C py
Vector 51 Occ=0.000000D+00 E= 6.701801D-02
MO Center= 8.6D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.960859 2 C s 198 -5.503591 8 C s
178 4.380078 7 H s 101 -4.120504 4 C s
159 3.656834 6 C s 314 3.246098 13 H s
130 3.190849 5 C s 364 -3.128679 18 H s
161 -3.073545 6 C py 344 -2.827462 16 H s
Vector 52 Occ=0.000000D+00 E= 7.900775D-02
MO Center= 6.7D-01, -1.8D-01, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.667809 11 N s 101 -4.668076 4 C s
131 -3.737599 5 C px 160 -3.615124 6 C px
178 3.267822 7 H s 324 -2.848688 14 H s
198 -2.534885 8 C s 374 2.282205 19 H s
130 -2.117399 5 C s 200 -2.009614 8 C py
Vector 53 Occ=0.000000D+00 E= 8.288133D-02
MO Center= -1.1D+00, 3.0D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.210671 4 C s 43 -10.759231 2 C s
130 4.123203 5 C s 46 3.373756 2 C pz
104 3.343572 4 C pz 162 3.310815 6 C pz
200 -3.241503 8 C py 45 3.124610 2 C py
160 -2.881751 6 C px 198 -2.679134 8 C s
Vector 54 Occ=0.000000D+00 E= 9.061641D-02
MO Center= 1.3D-02, -1.6D-01, -6.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.422648 4 C s 159 -8.083629 6 C s
160 -7.391689 6 C px 43 -7.292754 2 C s
285 5.974955 11 N s 324 3.726701 14 H s
178 3.649151 7 H s 130 -3.232819 5 C s
314 -2.829092 13 H s 46 2.734577 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.498535D-02
MO Center= 1.6D-01, -2.5D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.708791 8 C s 43 9.738794 2 C s
130 -7.733731 5 C s 161 7.642623 6 C py
101 -7.493005 4 C s 104 -5.456891 4 C pz
200 3.660525 8 C py 285 -3.087984 11 N s
324 -3.036222 14 H s 199 2.961894 8 C px
Vector 56 Occ=0.000000D+00 E= 9.906346D-02
MO Center= -3.4D-02, 2.6D-01, 6.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.143881 6 C s 101 6.105141 4 C s
43 4.317080 2 C s 130 -3.809493 5 C s
161 -3.783072 6 C py 102 3.135768 4 C px
131 2.941611 5 C px 200 2.765296 8 C py
72 -2.678397 3 O s 160 1.860007 6 C px
Vector 57 Occ=0.000000D+00 E= 1.040920D-01
MO Center= -5.3D-01, 2.2D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.503506 4 C s 159 -8.844963 6 C s
131 8.048413 5 C px 162 5.185281 6 C pz
102 4.462664 4 C px 43 -3.781654 2 C s
201 -3.496134 8 C pz 161 -3.472684 6 C py
46 3.214118 2 C pz 178 -2.470062 7 H s
Vector 58 Occ=0.000000D+00 E= 1.094130D-01
MO Center= 5.8D-01, 1.9D-01, -9.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.936576 6 C s 130 15.569116 5 C s
198 -13.791405 8 C s 101 -12.171582 4 C s
160 8.156959 6 C px 285 -7.215227 11 N s
162 -5.390697 6 C pz 199 -5.147087 8 C px
102 -4.813931 4 C px 131 -4.296256 5 C px
Vector 59 Occ=0.000000D+00 E= 1.183969D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.017899 8 C s 43 11.201222 2 C s
161 4.532653 6 C py 101 -4.231992 4 C s
314 -4.247136 13 H s 132 3.864802 5 C py
344 -3.729184 16 H s 133 -3.698715 5 C pz
334 -3.587813 15 H s 200 3.201957 8 C py
Vector 60 Occ=0.000000D+00 E= 1.227907D-01
MO Center= 8.6D-01, 3.4D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.574930 4 C s 159 -15.420584 6 C s
131 8.672092 5 C px 130 -7.396253 5 C s
178 7.314827 7 H s 43 -4.011818 2 C s
162 -3.570610 6 C pz 102 3.334232 4 C px
304 2.556303 12 H s 160 -2.353932 6 C px
Vector 61 Occ=0.000000D+00 E= 1.306889D-01
MO Center= 5.3D-01, 2.1D-02, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.726531 2 C s 198 -17.804792 8 C s
104 -8.756248 4 C pz 161 -8.373724 6 C py
159 8.014591 6 C s 101 -6.998961 4 C s
131 6.865266 5 C px 130 5.790366 5 C s
178 -5.395712 7 H s 133 5.076937 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355059D-01
MO Center= -6.0D-01, 9.4D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.354213 8 C s 130 -8.782070 5 C s
178 7.242486 7 H s 159 -6.354041 6 C s
132 5.917342 5 C py 161 5.911657 6 C py
101 -5.247468 4 C s 334 -5.058940 15 H s
102 4.285006 4 C px 200 4.065648 8 C py
Vector 63 Occ=0.000000D+00 E= 1.400099D-01
MO Center= 7.3D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.101034 8 C s 159 25.052423 6 C s
130 19.882335 5 C s 101 -18.521783 4 C s
161 -11.179366 6 C py 162 -9.600819 6 C pz
131 -8.524330 5 C px 285 -7.361807 11 N s
133 7.175175 5 C pz 102 -6.727598 4 C px
Vector 64 Occ=0.000000D+00 E= 1.438314D-01
MO Center= 2.2D-02, 8.2D-02, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.880743 8 C s 101 21.164315 4 C s
159 -17.021953 6 C s 43 -16.328407 2 C s
130 -11.101500 5 C s 161 7.685896 6 C py
46 6.645472 2 C pz 200 6.577869 8 C py
344 5.247549 16 H s 104 5.217843 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.477234D-01
MO Center= -3.3D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.028290 14 H s 101 -7.504266 4 C s
103 7.422319 4 C py 130 -6.703716 5 C s
198 4.407899 8 C s 43 4.320903 2 C s
199 4.255073 8 C px 344 4.183628 16 H s
314 -3.977920 13 H s 159 -3.663290 6 C s
Vector 66 Occ=0.000000D+00 E= 1.511116D-01
MO Center= 9.5D-01, 9.0D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.692051 4 C s 162 7.649691 6 C pz
178 -7.650785 7 H s 43 -7.035335 2 C s
103 6.863672 4 C py 132 -6.762335 5 C py
324 5.928223 14 H s 160 5.432398 6 C px
133 -5.232969 5 C pz 285 -5.149782 11 N s
Vector 67 Occ=0.000000D+00 E= 1.615208D-01
MO Center= 7.4D-02, 1.4D-01, -9.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.057945 4 C s 198 8.481271 8 C s
344 7.175321 16 H s 324 -6.673022 14 H s
132 6.356450 5 C py 159 -5.898460 6 C s
160 5.737452 6 C px 133 4.881678 5 C pz
334 -4.769695 15 H s 103 -3.565835 4 C py
Vector 68 Occ=0.000000D+00 E= 1.642208D-01
MO Center= -3.5D-02, 3.9D-01, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.683512 2 C s 198 -15.187572 8 C s
102 11.632938 4 C px 161 -8.427347 6 C py
160 8.019478 6 C px 159 -6.784397 6 C s
46 -6.735622 2 C pz 131 6.466902 5 C px
314 5.315022 13 H s 133 5.224524 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.684995D-01
MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.037995 4 C s 159 -20.947731 6 C s
43 -11.374678 2 C s 131 9.267540 5 C px
102 7.679514 4 C px 161 -6.699996 6 C py
198 -5.958128 8 C s 133 4.756325 5 C pz
130 -4.160560 5 C s 132 -4.046754 5 C py
Vector 70 Occ=0.000000D+00 E= 1.730635D-01
MO Center= 7.0D-02, 9.1D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.129654 2 C s 130 -23.285280 5 C s
159 -18.678264 6 C s 198 13.902576 8 C s
131 8.255941 5 C px 102 8.025309 4 C px
334 7.013455 15 H s 132 -6.341007 5 C py
103 5.953666 4 C py 324 5.784742 14 H s
Vector 71 Occ=0.000000D+00 E= 1.802284D-01
MO Center= 8.8D-01, 1.1D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.278838 4 C s 43 -21.520154 2 C s
159 -9.076715 6 C s 104 8.769114 4 C pz
132 -8.801786 5 C py 103 6.748668 4 C py
46 5.121562 2 C pz 162 5.018849 6 C pz
334 4.934845 15 H s 133 -4.260246 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.986582D-01
MO Center= 1.9D+00, 6.6D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.259247 4 C s 159 -24.553940 6 C s
131 14.746462 5 C px 130 -10.734799 5 C s
102 9.967830 4 C px 178 5.513132 7 H s
132 -4.558702 5 C py 198 4.116999 8 C s
43 -3.554185 2 C s 133 3.480222 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.032149D-01
MO Center= 1.1D+00, 5.2D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.573389 4 C s 159 -32.576834 6 C s
130 -18.625745 5 C s 198 18.220324 8 C s
131 15.901883 5 C px 162 11.693989 6 C pz
43 -9.328718 2 C s 102 9.328217 4 C px
285 6.901546 11 N s 178 -6.087647 7 H s
Vector 74 Occ=0.000000D+00 E= 2.125783D-01
MO Center= 1.1D+00, 5.9D-03, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.823259 4 C s 43 -28.102812 2 C s
198 -27.110018 8 C s 130 12.876553 5 C s
161 -10.876013 6 C py 132 -9.895169 5 C py
162 9.479328 6 C pz 104 8.728218 4 C pz
285 8.724045 11 N s 131 7.141742 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186300D-01
MO Center= 1.0D+00, -2.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.086780 8 C s 101 14.165379 4 C s
285 -9.265282 11 N s 160 7.743588 6 C px
162 7.454334 6 C pz 178 -7.393141 7 H s
155 6.151351 6 C s 43 -5.504298 2 C s
159 -5.421702 6 C s 200 5.398207 8 C py
Vector 76 Occ=0.000000D+00 E= 2.270349D-01
MO Center= 4.0D-01, 3.8D-02, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.965735 2 C s 198 -7.997620 8 C s
161 -7.215176 6 C py 162 -5.053982 6 C pz
159 -4.469359 6 C s 304 -4.204863 12 H s
199 -4.155341 8 C px 285 4.146656 11 N s
14 -4.069638 1 O s 194 3.838865 8 C s
Vector 77 Occ=0.000000D+00 E= 2.343989D-01
MO Center= -3.1D-01, -6.0D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.902791 8 C s 130 -10.949952 5 C s
159 -9.397602 6 C s 161 6.966646 6 C py
43 6.004421 2 C s 133 -4.785137 5 C pz
194 -3.534848 8 C s 160 3.262831 6 C px
200 3.104637 8 C py 126 2.580379 5 C s
Vector 78 Occ=0.000000D+00 E= 2.422844D-01
MO Center= -1.4D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.383274 4 C s 43 -12.617141 2 C s
198 -9.916863 8 C s 104 8.012048 4 C pz
130 7.462691 5 C s 132 -6.905136 5 C py
133 -6.322988 5 C pz 334 4.577416 15 H s
344 -3.836713 16 H s 343 -3.817556 16 H s
Vector 79 Occ=0.000000D+00 E= 2.456547D-01
MO Center= -4.0D-01, -7.5D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.923969 4 C s 43 10.106848 2 C s
159 5.584994 6 C s 39 5.160931 2 C s
194 -4.611193 8 C s 14 -4.305929 1 O s
285 4.060005 11 N s 198 -3.547294 8 C s
131 -3.211165 5 C px 227 2.977178 9 O s
Vector 80 Occ=0.000000D+00 E= 2.543197D-01
MO Center= -4.1D-01, 3.5D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.058036 2 C s 198 -14.382895 8 C s
161 -8.905704 6 C py 101 -8.130911 4 C s
285 5.527251 11 N s 104 -5.212348 4 C pz
133 4.673838 5 C pz 46 -4.342096 2 C pz
103 -4.287727 4 C py 131 4.088780 5 C px
Vector 81 Occ=0.000000D+00 E= 2.625926D-01
MO Center= -1.6D-02, 9.0D-01, 8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.474265 2 C s 101 -19.342399 4 C s
104 -9.732345 4 C pz 131 7.790855 5 C px
46 -7.096397 2 C pz 344 -6.489794 16 H s
44 5.856773 2 C px 159 5.505437 6 C s
14 -5.384753 1 O s 133 -5.188747 5 C pz
Vector 82 Occ=0.000000D+00 E= 2.656545D-01
MO Center= 3.4D-01, 5.2D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.355557 6 C s 130 17.672269 5 C s
198 -11.312585 8 C s 43 -10.514223 2 C s
285 -8.618121 11 N s 101 -7.325085 4 C s
103 7.092020 4 C py 102 -7.013590 4 C px
131 -5.765928 5 C px 126 -5.251742 5 C s
Vector 83 Occ=0.000000D+00 E= 2.723560D-01
MO Center= 9.0D-01, -7.5D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.422222 6 C s 285 9.848494 11 N s
101 9.620149 4 C s 178 6.232083 7 H s
130 -5.953158 5 C s 160 -5.281201 6 C px
131 4.993280 5 C px 132 4.037576 5 C py
133 3.944601 5 C pz 334 -3.700876 15 H s
Vector 84 Occ=0.000000D+00 E= 2.835439D-01
MO Center= 2.5D-01, -6.8D-01, 1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.230353 4 C s 159 -24.041042 6 C s
43 -19.019122 2 C s 198 14.943314 8 C s
130 -11.281991 5 C s 162 8.641705 6 C pz
104 8.490179 4 C pz 161 8.117390 6 C py
131 6.608795 5 C px 285 6.465173 11 N s
Vector 85 Occ=0.000000D+00 E= 2.918395D-01
MO Center= 3.0D-01, -2.7D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.229287 8 C s 159 -23.874716 6 C s
130 -19.943258 5 C s 101 19.154801 4 C s
285 13.438155 11 N s 162 12.019930 6 C pz
160 -9.950116 6 C px 161 7.948806 6 C py
43 -7.838873 2 C s 178 -7.571237 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948676D-01
MO Center= -3.2D-01, 4.5D-02, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.394454 4 C s 159 -32.939659 6 C s
198 22.704518 8 C s 130 -19.265364 5 C s
43 -10.725082 2 C s 131 6.537652 5 C px
285 6.401895 11 N s 200 6.346014 8 C py
102 5.501925 4 C px 161 4.590389 6 C py
Vector 87 Occ=0.000000D+00 E= 3.008207D-01
MO Center= -1.5D-01, -4.6D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.670143 4 C s 43 -13.380162 2 C s
160 -8.780329 6 C px 285 8.300870 11 N s
159 -7.494632 6 C s 103 7.002299 4 C py
162 5.775941 6 C pz 324 5.746689 14 H s
132 -5.515529 5 C py 131 5.460967 5 C px
Vector 88 Occ=0.000000D+00 E= 3.070033D-01
MO Center= 5.1D-01, -1.1D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.187255 11 N s 131 -4.080033 5 C px
101 -4.011080 4 C s 200 -3.934915 8 C py
353 -3.706872 17 H s 43 3.653624 2 C s
363 -3.365012 18 H s 198 -3.173229 8 C s
103 -2.907738 4 C py 159 2.183670 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111597D-01
MO Center= -3.2D-01, -5.8D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.894554 4 C s 159 -12.704463 6 C s
198 11.585962 8 C s 43 -7.129832 2 C s
160 6.544336 6 C px 161 6.193737 6 C py
103 -5.983972 4 C py 285 -5.826805 11 N s
130 -5.680916 5 C s 303 5.368876 12 H s
Vector 90 Occ=0.000000D+00 E= 3.160451D-01
MO Center= -1.1D+00, -1.8D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.889488 4 C s 43 -9.327295 2 C s
159 -8.752893 6 C s 160 7.831974 6 C px
130 -4.361025 5 C s 198 4.373735 8 C s
14 3.968381 1 O s 324 -3.904401 14 H s
39 -3.857734 2 C s 304 3.714439 12 H s
Vector 91 Occ=0.000000D+00 E= 3.224631D-01
MO Center= -2.6D-01, -3.0D-01, -8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.085332 4 C s 198 -8.119271 8 C s
162 8.062192 6 C pz 43 -6.702133 2 C s
159 -6.408063 6 C s 161 -4.457162 6 C py
324 -4.429099 14 H s 103 -4.077828 4 C py
256 4.013876 10 O s 178 -3.971905 7 H s
Vector 92 Occ=0.000000D+00 E= 3.288869D-01
MO Center= -2.7D-01, 2.1D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.577548 4 C s 43 -19.626930 2 C s
159 -11.756722 6 C s 162 10.805846 6 C pz
160 -9.227402 6 C px 198 7.211024 8 C s
303 6.947119 12 H s 131 5.331268 5 C px
256 4.806614 10 O s 14 -4.609468 1 O s
Vector 93 Occ=0.000000D+00 E= 3.311792D-01
MO Center= -1.3D-01, 1.1D+00, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.381679 4 C s 43 -17.821420 2 C s
159 -8.865707 6 C s 104 5.129563 4 C pz
103 -4.803102 4 C py 46 4.486990 2 C pz
130 4.482915 5 C s 178 4.241203 7 H s
256 -4.010180 10 O s 334 -3.963831 15 H s
Vector 94 Occ=0.000000D+00 E= 3.410325D-01
MO Center= -8.6D-01, -5.3D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.325586 8 C s 43 -8.657321 2 C s
103 7.973326 4 C py 161 7.883428 6 C py
102 -7.072976 4 C px 314 -6.374820 13 H s
101 -5.949919 4 C s 160 -4.993482 6 C px
131 -4.370216 5 C px 201 4.180662 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.426670D-01
MO Center= -8.0D-01, -2.6D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.994022 4 C s 198 18.103347 8 C s
159 -17.616163 6 C s 130 -10.829510 5 C s
160 7.161786 6 C px 285 -6.048102 11 N s
161 5.980722 6 C py 102 3.988189 4 C px
256 -3.861652 10 O s 103 3.577164 4 C py
Vector 96 Occ=0.000000D+00 E= 3.567069D-01
MO Center= -8.9D-01, 9.7D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.922961 11 N s 101 6.285494 4 C s
178 6.033895 7 H s 43 5.832359 2 C s
162 -5.564875 6 C pz 46 -5.185428 2 C pz
160 -5.100842 6 C px 131 4.848333 5 C px
102 4.671169 4 C px 227 -4.325133 9 O s
Vector 97 Occ=0.000000D+00 E= 3.653064D-01
MO Center= -8.4D-01, 5.4D-01, 9.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.141413 2 C s 285 13.693214 11 N s
101 -11.719287 4 C s 160 -5.837981 6 C px
130 -5.717254 5 C s 104 -5.141662 4 C pz
103 4.436469 4 C py 303 4.232573 12 H s
72 -3.754976 3 O s 353 -3.565322 17 H s
Vector 98 Occ=0.000000D+00 E= 3.778972D-01
MO Center= -1.6D-01, 6.9D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.987128 5 C s 198 -27.032577 8 C s
159 23.185363 6 C s 43 -20.060925 2 C s
101 18.748782 4 C s 161 -9.553421 6 C py
285 -7.254380 11 N s 178 -7.066848 7 H s
46 7.012127 2 C pz 177 -6.620316 7 H s
Vector 99 Occ=0.000000D+00 E= 3.837155D-01
MO Center= -2.7D-01, 1.2D+00, -9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.518254 2 C s 130 -10.208196 5 C s
159 -10.016139 6 C s 72 -7.074909 3 O s
285 -6.095410 11 N s 102 5.354964 4 C px
131 5.146376 5 C px 324 4.339312 14 H s
162 4.270640 6 C pz 46 -4.198544 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.937931D-01
MO Center= 6.2D-01, -5.8D-01, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.522372 4 C s 159 -25.082055 6 C s
256 14.524832 10 O s 198 -14.289582 8 C s
131 12.741678 5 C px 102 10.738890 4 C px
285 10.658273 11 N s 162 8.718043 6 C pz
130 -8.322986 5 C s 132 -7.872199 5 C py
Vector 101 Occ=0.000000D+00 E= 4.032251D-01
MO Center= -5.0D-01, -6.6D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.850698 4 C s 159 -18.556307 6 C s
130 -11.594670 5 C s 285 11.155619 11 N s
162 9.279241 6 C pz 256 8.595410 10 O s
131 7.386143 5 C px 43 -7.081999 2 C s
132 -7.049351 5 C py 102 5.872986 4 C px
Vector 102 Occ=0.000000D+00 E= 4.131332D-01
MO Center= -5.0D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.986669 4 C s 159 -19.832597 6 C s
198 -14.810340 8 C s 285 13.799717 11 N s
131 11.144206 5 C px 43 10.506881 2 C s
14 -10.127465 1 O s 102 9.927261 4 C px
161 -8.757637 6 C py 130 -7.336026 5 C s
Vector 103 Occ=0.000000D+00 E= 4.232749D-01
MO Center= -3.6D-01, -2.0D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.573134 4 C s 43 24.290599 2 C s
14 -13.946474 1 O s 159 8.771482 6 C s
303 8.536001 12 H s 39 7.387692 2 C s
285 -5.357104 11 N s 227 -5.293436 9 O s
198 4.166321 8 C s 45 -4.113597 2 C py
Vector 104 Occ=0.000000D+00 E= 4.348660D-01
MO Center= -2.4D-01, 3.0D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.344594 4 C s 159 -11.821772 6 C s
14 -6.284950 1 O s 130 -5.440592 5 C s
102 5.378890 4 C px 131 4.873440 5 C px
126 -4.652056 5 C s 132 -4.631662 5 C py
285 4.501906 11 N s 160 -2.602244 6 C px
Vector 105 Occ=0.000000D+00 E= 4.508852D-01
MO Center= 2.3D-01, -5.6D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.234214 4 C s 285 8.787913 11 N s
256 -5.880497 10 O s 162 5.278018 6 C pz
39 5.016016 2 C s 160 -4.771537 6 C px
303 -4.341035 12 H s 199 4.047448 8 C px
159 -3.871021 6 C s 103 3.763185 4 C py
Vector 106 Occ=0.000000D+00 E= 4.654027D-01
MO Center= -4.9D-01, 6.0D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.288406 2 C s 14 -8.027508 1 O s
285 -7.195061 11 N s 103 6.009002 4 C py
101 -5.964854 4 C s 198 -5.954305 8 C s
39 5.873426 2 C s 227 5.032642 9 O s
132 -4.925318 5 C py 160 4.855754 6 C px
Vector 107 Occ=0.000000D+00 E= 4.689722D-01
MO Center= -1.8D-01, 3.3D-01, -3.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.228627 8 C s 159 -23.808200 6 C s
130 -20.690169 5 C s 101 15.715802 4 C s
97 10.466664 4 C s 200 7.710238 8 C py
131 6.967737 5 C px 227 -6.450569 9 O s
161 6.380747 6 C py 43 5.873759 2 C s
Vector 108 Occ=0.000000D+00 E= 4.769016D-01
MO Center= 9.2D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.513146 8 C s 101 -6.606283 4 C s
256 -6.018260 10 O s 194 5.596541 8 C s
285 -5.365734 11 N s 155 4.730563 6 C s
126 4.621560 5 C s 161 4.331898 6 C py
200 4.219012 8 C py 227 -4.186751 9 O s
Vector 109 Occ=0.000000D+00 E= 4.956618D-01
MO Center= -8.9D-01, 9.7D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.723927 3 O s 39 -5.647624 2 C s
43 -5.526190 2 C s 101 -4.815542 4 C s
103 4.673957 4 C py 155 4.287801 6 C s
133 -4.224696 5 C pz 41 -3.484451 2 C py
159 3.234731 6 C s 323 3.141230 14 H s
Vector 110 Occ=0.000000D+00 E= 5.032600D-01
MO Center= -3.5D-03, 9.8D-01, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.788529 2 C s 155 9.844910 6 C s
194 -7.188012 8 C s 39 6.112752 2 C s
133 -5.782202 5 C pz 14 -5.435783 1 O s
344 -4.363173 16 H s 72 -3.784961 3 O s
285 -3.493013 11 N s 132 -3.295908 5 C py
center of mass
--------------
x = -0.04805300 y = -0.02701739 z = 0.03670864
moments of inertia (a.u.)
------------------
1484.043425227872 519.476931102668 420.823383530220
519.476931102668 1524.187195124520 -319.552694504773
420.823383530220 -319.552694504773 2193.088848561635
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.114803 -0.084515 -0.084515 2.283833
1 0 1 0 0.136451 -0.415340 -0.415340 0.967131
1 0 0 1 -1.020683 -0.096551 -0.096551 -0.827581
2 2 0 0 -40.155508 -327.067443 -327.067443 613.979379
2 1 1 0 3.799715 133.481223 133.481223 -263.162732
2 1 0 1 5.473778 108.943526 108.943526 -212.413274
2 0 2 0 -54.097116 -307.272385 -307.272385 560.447654
2 0 1 1 -6.633620 -79.415320 -79.415320 152.197019
2 0 0 2 -46.729771 -134.705053 -134.705053 222.680336
Line search:
step= 1.00 grad=-1.2D-05 hess= 3.3D-06 energy= -551.617324 mode=downhill
new step= 1.78 predicted energy= -551.617326
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.70506028 0.13237245 1.46156883
2 C 6.0000 -1.52111338 1.25098206 0.75074685
3 O 8.0000 -1.65977380 2.33287868 1.24524654
4 C 6.0000 -1.07753622 1.06464290 -0.69091351
5 C 6.0000 0.45136377 1.00927844 -0.78758158
6 C 6.0000 1.12738477 -0.10808922 0.02239140
7 H 1.0000 0.87407655 0.01191100 1.07707677
8 C 6.0000 0.56794148 -1.46672421 -0.40823104
9 O 8.0000 -0.53787519 -1.84162445 -0.10095517
10 O 8.0000 1.36729786 -2.18885560 -1.17133891
11 N 7.0000 2.57197019 -0.08496887 -0.21248191
12 H 1.0000 -1.47592094 -0.65663620 0.93523330
13 H 1.0000 -1.42850875 1.92880894 -1.24827008
14 H 1.0000 -1.52251421 0.16834792 -1.11871551
15 H 1.0000 0.85771401 1.95672823 -0.42962199
16 H 1.0000 0.74020133 0.90055514 -1.83549114
17 H 1.0000 2.20962492 -1.69250274 -1.22013012
18 H 1.0000 3.09340186 -0.27844251 0.63242203
19 H 1.0000 2.87409655 0.81597686 -0.55927445
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 572.9495862581
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.3260897663 1.0179444379 -0.8683320155
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.11238E-06
Largest S eigenvalue : 6.11238E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.11D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 569.6
Time prior to 1st pass: 569.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6173075399 -1.12D+03 5.40D-05 1.09D-04 575.5
d= 0,ls=0.0,diis 2 -551.6173255579 -1.80D-05 7.11D-06 4.28D-06 581.4
d= 0,ls=0.0,diis 3 -551.6173263271 -7.69D-07 3.79D-06 2.51D-06 587.3
Total DFT energy = -551.617326327120
One electron energy = -1889.030268596828
Coulomb energy = 836.129125148416
Exchange-Corr. energy = -71.665769136813
Nuclear repulsion energy = 572.949586258104
Numeric. integr. density = 78.000049697284
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056996D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566409 4 C s 89 0.453239 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263624D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397975 10 O s 219 0.249987 9 O s
252 0.245945 10 O s 190 0.228382 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226602D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389734 1 O s 64 0.264129 3 O s
10 0.234707 1 O s 35 0.233276 2 C s
68 0.155429 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174405D+00
MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.404213 9 O s 248 -0.306887 10 O s
223 0.298461 9 O s 252 -0.200294 10 O s
Vector 14 Occ=2.000000D+00 E=-1.139084D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394283 3 O s 6 -0.330931 1 O s
68 0.270607 3 O s 10 -0.214859 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053023D+00
MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419309 11 N s 281 0.226855 11 N s
151 0.223103 6 C s
Vector 16 Occ=2.000000D+00 E=-9.239137D-01
MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304787 5 C s 93 0.265873 4 C s
277 -0.174320 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335435D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.289028 6 C s 93 -0.262513 4 C s
190 0.161726 8 C s 277 -0.162505 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588856D-01
MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299131 5 C s 190 -0.201129 8 C s
93 -0.168296 4 C s 35 -0.163833 2 C s
Vector 19 Occ=2.000000D+00 E=-7.213538D-01
MO Center= 9.2D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.261203 10 O px 190 -0.194588 8 C s
245 0.175747 10 O px 253 0.166117 10 O px
155 0.152328 6 C s
Vector 20 Occ=2.000000D+00 E=-6.956881D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284596 1 O py 35 0.250236 2 C s
4 0.191466 1 O py 12 0.175561 1 O py
Vector 21 Occ=2.000000D+00 E=-6.438703D-01
MO Center= 6.9D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.154610 8 C s
Vector 22 Occ=2.000000D+00 E=-6.235277D-01
MO Center= 1.4D+00, 8.7D-02, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170888 11 N pz 362 0.160489 18 H s
Vector 23 Occ=2.000000D+00 E=-6.025724D-01
MO Center= 8.5D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183745 11 N px 152 0.169009 6 C px
Vector 24 Occ=2.000000D+00 E=-5.912132D-01
MO Center= -2.8D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.168084 2 C s
Vector 25 Occ=2.000000D+00 E=-5.768253D-01
MO Center= 1.6D-01, -5.8D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202587 9 O px 101 0.153140 4 C s
224 0.151999 9 O px
Vector 26 Occ=2.000000D+00 E=-5.533740D-01
MO Center= 4.0D-01, -6.7D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176998 10 O pz 191 0.168827 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421824D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.255781 4 C s 9 -0.188254 1 O pz
43 -0.159779 2 C s 159 -0.156114 6 C s
66 0.153651 3 O py
Vector 28 Occ=2.000000D+00 E=-5.324697D-01
MO Center= -5.5D-01, 7.3D-01, 4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.212485 4 C s 159 -0.162036 6 C s
36 -0.160811 2 C px
Vector 29 Occ=2.000000D+00 E=-5.216673D-01
MO Center= -2.7D-01, 5.3D-01, 3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171491 10 O py
Vector 30 Occ=2.000000D+00 E=-4.938012D-01
MO Center= -2.2D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.164840 5 C s
Vector 31 Occ=2.000000D+00 E=-4.784619D-01
MO Center= -1.9D-01, 1.0D-02, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.248561 6 C s 130 0.244875 5 C s
198 -0.221252 8 C s 250 0.173278 10 O py
Vector 32 Occ=2.000000D+00 E=-4.638268D-01
MO Center= 1.2D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.168624 8 C s
Vector 33 Occ=2.000000D+00 E=-4.489235D-01
MO Center= -1.3D-01, 5.1D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.215116 5 C px 94 0.203543 4 C px
127 -0.178725 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302452D-01
MO Center= -7.4D-01, 6.9D-01, 4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203293 1 O pz 13 0.163990 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.172741D-01
MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.345629 4 C s 159 -0.313569 6 C s
222 -0.254293 9 O pz 226 -0.229204 9 O pz
251 0.228403 10 O pz 255 0.213974 10 O pz
130 -0.200586 5 C s 218 -0.170198 9 O pz
247 0.152590 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.010564D-01
MO Center= 1.2D+00, -6.3D-01, -2.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.196700 9 O py 280 0.191588 11 N pz
225 0.189743 9 O py 284 0.186418 11 N pz
283 0.175773 11 N py 279 0.166254 11 N py
281 -0.152255 11 N s
Vector 37 Occ=2.000000D+00 E=-3.884714D-01
MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.287261 3 O px 7 0.264005 1 O px
11 0.258905 1 O px 69 -0.251809 3 O px
61 -0.192004 3 O px 3 0.177598 1 O px
Vector 38 Occ=2.000000D+00 E=-3.614292D-01
MO Center= 8.8D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.223141 9 O py 225 0.220953 9 O py
281 0.177988 11 N s 155 0.171485 6 C s
283 -0.171455 11 N py 279 -0.170401 11 N py
217 0.152478 9 O py 280 -0.153029 11 N pz
284 -0.152861 11 N pz
Vector 39 Occ=2.000000D+00 E=-3.476047D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.450950 4 C s 67 -0.343101 3 O pz
71 -0.316130 3 O pz 159 -0.278512 6 C s
63 -0.233212 3 O pz 43 -0.196945 2 C s
Vector 40 Occ=0.000000D+00 E=-2.284517D-02
MO Center= 3.3D+00, 4.8D-01, -1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.826274 2 C s 159 1.715323 6 C s
160 1.397393 6 C px 364 -1.181540 18 H s
130 1.169992 5 C s 374 -1.045519 19 H s
198 0.859678 8 C s 344 -0.792645 16 H s
334 -0.719850 15 H s 101 -0.641987 4 C s
Vector 41 Occ=0.000000D+00 E=-3.425247D-03
MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.437801 4 C s 344 -2.308816 16 H s
198 2.034624 8 C s 314 -1.629970 13 H s
159 -1.362274 6 C s 364 1.229526 18 H s
178 1.163397 7 H s 133 -0.858823 5 C pz
161 0.794586 6 C py 131 0.609215 5 C px
Vector 42 Occ=0.000000D+00 E= 6.077373D-03
MO Center= 1.5D+00, 1.3D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.305204 8 C s 334 2.375551 15 H s
130 -1.781332 5 C s 161 1.781145 6 C py
43 -1.644199 2 C s 354 -1.504517 17 H s
159 -1.446704 6 C s 178 1.429171 7 H s
131 -1.355828 5 C px 133 -1.334613 5 C pz
Vector 43 Occ=0.000000D+00 E= 7.695679D-03
MO Center= 6.9D-01, 1.3D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.696519 8 C s 178 -2.699123 7 H s
374 1.972727 19 H s 130 -1.598709 5 C s
43 1.556143 2 C s 162 1.542008 6 C pz
200 1.319531 8 C py 324 -1.264191 14 H s
159 -1.209945 6 C s 161 1.062902 6 C py
Vector 44 Occ=0.000000D+00 E= 1.945572D-02
MO Center= 6.6D-01, -8.2D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.975111 4 C s 354 2.050546 17 H s
314 -1.924477 13 H s 198 -1.273698 8 C s
199 -1.046808 8 C px 159 -0.972134 6 C s
103 0.834514 4 C py 324 -0.804009 14 H s
43 0.746893 2 C s 132 -0.693261 5 C py
Vector 45 Occ=0.000000D+00 E= 3.254751D-02
MO Center= -4.7D-01, -2.9D-03, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.052186 6 C s 101 8.349901 4 C s
130 -6.120589 5 C s 198 5.627825 8 C s
324 -3.754203 14 H s 344 3.733608 16 H s
103 -2.576913 4 C py 131 2.517323 5 C px
102 2.352727 4 C px 374 -2.347238 19 H s
Vector 46 Occ=0.000000D+00 E= 3.347026D-02
MO Center= 1.1D+00, 2.9D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.727997 4 C s 178 3.663382 7 H s
314 -3.328766 13 H s 160 3.060510 6 C px
159 -2.824274 6 C s 43 -2.596723 2 C s
364 -2.427671 18 H s 344 2.253896 16 H s
133 1.650343 5 C pz 103 1.423288 4 C py
Vector 47 Occ=0.000000D+00 E= 3.595869D-02
MO Center= 8.4D-01, 4.4D-01, -9.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.277016 4 C s 198 -5.449557 8 C s
43 -3.826554 2 C s 314 3.511338 13 H s
334 3.129373 15 H s 324 -2.929564 14 H s
103 -2.666646 4 C py 344 -2.304686 16 H s
354 2.308488 17 H s 130 2.249103 5 C s
Vector 48 Occ=0.000000D+00 E= 4.657193D-02
MO Center= 2.8D-02, 1.0D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.370640 2 C s 198 5.700696 8 C s
130 -5.279299 5 C s 334 5.094774 15 H s
324 4.642149 14 H s 101 -4.385704 4 C s
103 3.446071 4 C py 344 -3.116849 16 H s
314 -2.913740 13 H s 132 -2.823826 5 C py
Vector 49 Occ=0.000000D+00 E= 4.969194D-02
MO Center= -7.8D-01, 5.2D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.478627 4 C s 178 -3.940653 7 H s
131 3.212194 5 C px 344 -2.928923 16 H s
162 2.893749 6 C pz 132 -2.711456 5 C py
334 2.237770 15 H s 102 1.907432 4 C px
198 -1.750077 8 C s 304 1.704151 12 H s
Vector 50 Occ=0.000000D+00 E= 5.508632D-02
MO Center= -1.9D-01, 4.6D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.371322 2 C s 198 -4.314257 8 C s
285 3.552172 11 N s 160 -3.068514 6 C px
334 3.035953 15 H s 178 -2.732513 7 H s
131 2.577910 5 C px 200 -2.583201 8 C py
161 -2.469644 6 C py 132 -2.262547 5 C py
Vector 51 Occ=0.000000D+00 E= 6.702174D-02
MO Center= 9.1D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.933428 2 C s 198 -5.567269 8 C s
178 4.411108 7 H s 101 -4.096702 4 C s
159 3.661516 6 C s 314 3.258034 13 H s
130 3.202588 5 C s 364 -3.134720 18 H s
161 -3.092402 6 C py 334 -2.825186 15 H s
Vector 52 Occ=0.000000D+00 E= 7.899231D-02
MO Center= 6.7D-01, -1.8D-01, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.657455 11 N s 101 -4.730261 4 C s
131 -3.753472 5 C px 160 -3.604763 6 C px
178 3.255264 7 H s 324 -2.858359 14 H s
198 -2.572425 8 C s 374 2.278159 19 H s
130 -2.091457 5 C s 200 -2.013870 8 C py
Vector 53 Occ=0.000000D+00 E= 8.285604D-02
MO Center= -1.1D+00, 3.0D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.217877 4 C s 43 -10.797647 2 C s
130 4.142650 5 C s 46 3.389618 2 C pz
104 3.339498 4 C pz 162 3.297521 6 C pz
200 -3.249863 8 C py 45 3.126758 2 C py
160 -2.918266 6 C px 198 -2.703307 8 C s
Vector 54 Occ=0.000000D+00 E= 9.066131D-02
MO Center= 1.6D-02, -1.6D-01, -6.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.411796 4 C s 159 -8.072168 6 C s
160 -7.391937 6 C px 43 -7.329986 2 C s
285 5.991632 11 N s 324 3.752438 14 H s
178 3.680568 7 H s 130 -3.193906 5 C s
314 -2.826482 13 H s 46 2.739307 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.493797D-02
MO Center= 1.6D-01, -2.6D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.765073 8 C s 43 9.710411 2 C s
130 -7.804403 5 C s 161 7.651338 6 C py
101 -7.392468 4 C s 104 -5.454585 4 C pz
200 3.682250 8 C py 285 -3.042569 11 N s
324 -3.015815 14 H s 159 -2.967441 6 C s
Vector 56 Occ=0.000000D+00 E= 9.911909D-02
MO Center= -3.9D-02, 2.7D-01, 9.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.126975 4 C s 159 -6.112876 6 C s
43 4.279353 2 C s 161 -3.830604 6 C py
130 -3.745974 5 C s 102 3.131694 4 C px
131 2.950230 5 C px 200 2.737147 8 C py
72 -2.686883 3 O s 160 1.857322 6 C px
Vector 57 Occ=0.000000D+00 E= 1.040797D-01
MO Center= -5.3D-01, 2.1D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.514381 4 C s 159 -8.885593 6 C s
131 8.071104 5 C px 162 5.226683 6 C pz
102 4.485460 4 C px 43 -3.752956 2 C s
161 -3.514082 6 C py 201 -3.522871 8 C pz
46 3.196249 2 C pz 178 -2.491150 7 H s
Vector 58 Occ=0.000000D+00 E= 1.094226D-01
MO Center= 5.8D-01, 1.9D-01, -9.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.916405 6 C s 130 15.541724 5 C s
198 -13.721608 8 C s 101 -12.101087 4 C s
160 8.160099 6 C px 285 -7.227601 11 N s
162 -5.405141 6 C pz 199 -5.133963 8 C px
102 -4.812735 4 C px 131 -4.282911 5 C px
Vector 59 Occ=0.000000D+00 E= 1.184228D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.078343 8 C s 43 11.128475 2 C s
161 4.528974 6 C py 314 -4.242960 13 H s
101 -4.145649 4 C s 132 3.880185 5 C py
344 -3.724234 16 H s 133 -3.693787 5 C pz
334 -3.600544 15 H s 200 3.224327 8 C py
Vector 60 Occ=0.000000D+00 E= 1.228090D-01
MO Center= 8.6D-01, 3.4D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.546690 4 C s 159 -15.372845 6 C s
131 8.648839 5 C px 130 -7.317542 5 C s
178 7.345137 7 H s 43 -4.079700 2 C s
162 -3.590283 6 C pz 102 3.319884 4 C px
304 2.554409 12 H s 160 -2.361078 6 C px
Vector 61 Occ=0.000000D+00 E= 1.306548D-01
MO Center= 5.3D-01, 2.4D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.734571 2 C s 198 -17.726541 8 C s
104 -8.767553 4 C pz 161 -8.320178 6 C py
159 8.019170 6 C s 101 -7.006575 4 C s
131 6.835686 5 C px 130 5.754155 5 C s
178 -5.375272 7 H s 133 5.071417 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355259D-01
MO Center= -6.0D-01, 9.4D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.333386 8 C s 130 -8.730704 5 C s
178 7.244063 7 H s 159 -6.292463 6 C s
132 5.903896 5 C py 161 5.907167 6 C py
101 -5.265945 4 C s 334 -5.023126 15 H s
102 4.254452 4 C px 200 4.059025 8 C py
Vector 63 Occ=0.000000D+00 E= 1.400196D-01
MO Center= 7.1D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.968234 8 C s 159 25.032583 6 C s
130 19.829444 5 C s 101 -18.427734 4 C s
161 -11.108467 6 C py 162 -9.598668 6 C pz
131 -8.559181 5 C px 285 -7.376467 11 N s
133 7.160603 5 C pz 102 -6.768360 4 C px
Vector 64 Occ=0.000000D+00 E= 1.438347D-01
MO Center= 3.2D-02, 9.0D-02, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.155538 8 C s 101 21.346976 4 C s
159 -17.367498 6 C s 43 -16.309558 2 C s
130 -11.345924 5 C s 161 7.781659 6 C py
46 6.626523 2 C pz 200 6.628305 8 C py
104 5.244984 4 C pz 344 5.236113 16 H s
Vector 65 Occ=0.000000D+00 E= 1.477473D-01
MO Center= -3.3D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.051729 14 H s 101 -7.577278 4 C s
103 7.461327 4 C py 130 -6.594685 5 C s
43 4.377134 2 C s 199 4.243240 8 C px
198 4.184098 8 C s 344 4.177631 16 H s
314 -4.024008 13 H s 334 -3.631737 15 H s
Vector 66 Occ=0.000000D+00 E= 1.511670D-01
MO Center= 9.5D-01, 9.1D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.791383 4 C s 162 7.680370 6 C pz
178 -7.676413 7 H s 43 -7.107080 2 C s
103 6.872688 4 C py 132 -6.786491 5 C py
324 5.889055 14 H s 160 5.439436 6 C px
133 -5.241019 5 C pz 285 -5.147134 11 N s
Vector 67 Occ=0.000000D+00 E= 1.615437D-01
MO Center= 7.2D-02, 1.4D-01, -9.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.980154 4 C s 198 8.457761 8 C s
344 7.196311 16 H s 324 -6.707128 14 H s
132 6.405132 5 C py 159 -5.791163 6 C s
160 5.704723 6 C px 133 4.877097 5 C pz
334 -4.786268 15 H s 103 -3.594335 4 C py
Vector 68 Occ=0.000000D+00 E= 1.642758D-01
MO Center= -2.4D-02, 3.8D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.791177 2 C s 198 -15.227621 8 C s
102 11.615828 4 C px 161 -8.426637 6 C py
160 8.050025 6 C px 46 -6.764185 2 C pz
159 -6.706986 6 C s 131 6.437639 5 C px
314 5.291165 13 H s 133 5.214784 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.684748D-01
MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.105337 4 C s 159 -21.021838 6 C s
43 -11.398158 2 C s 131 9.254869 5 C px
102 7.696038 4 C px 161 -6.676110 6 C py
198 -5.906024 8 C s 133 4.763862 5 C pz
130 -4.146147 5 C s 132 -4.046867 5 C py
Vector 70 Occ=0.000000D+00 E= 1.731500D-01
MO Center= 6.6D-02, 9.0D-01, 6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.337738 2 C s 130 -23.361398 5 C s
159 -18.711504 6 C s 198 13.932188 8 C s
131 8.271773 5 C px 102 8.062826 4 C px
334 6.944938 15 H s 132 -6.236014 5 C py
103 5.825305 4 C py 324 5.719086 14 H s
Vector 71 Occ=0.000000D+00 E= 1.802582D-01
MO Center= 9.0D-01, 1.2D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.115665 4 C s 43 -21.007722 2 C s
159 -9.375196 6 C s 132 -8.858576 5 C py
104 8.652216 4 C pz 103 6.833863 4 C py
46 5.015072 2 C pz 162 5.020494 6 C pz
334 5.003949 15 H s 133 -4.325262 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.986975D-01
MO Center= 1.8D+00, 6.6D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.429254 4 C s 159 -24.767424 6 C s
131 14.806320 5 C px 130 -10.855978 5 C s
102 10.002277 4 C px 178 5.496800 7 H s
132 -4.519576 5 C py 198 4.347466 8 C s
43 -3.594705 2 C s 133 3.500681 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.032234D-01
MO Center= 1.1D+00, 5.1D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.635498 4 C s 159 -32.616281 6 C s
130 -18.589091 5 C s 198 18.307899 8 C s
131 15.874846 5 C px 162 11.795192 6 C pz
43 -9.461897 2 C s 102 9.298318 4 C px
285 6.930987 11 N s 178 -6.174209 7 H s
Vector 74 Occ=0.000000D+00 E= 2.126972D-01
MO Center= 1.1D+00, 1.1D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.824772 4 C s 43 -28.119837 2 C s
198 -27.280634 8 C s 130 12.942002 5 C s
161 -10.894496 6 C py 132 -9.928160 5 C py
162 9.408839 6 C pz 104 8.740465 4 C pz
285 8.754339 11 N s 131 7.154931 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186778D-01
MO Center= 1.0D+00, -2.6D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.982590 8 C s 101 13.952256 4 C s
285 -9.263547 11 N s 160 7.719387 6 C px
162 7.458721 6 C pz 178 -7.407451 7 H s
155 6.159825 6 C s 43 -5.540365 2 C s
200 5.376426 8 C py 159 -5.222649 6 C s
Vector 76 Occ=0.000000D+00 E= 2.269769D-01
MO Center= 3.9D-01, 3.8D-02, 5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.029307 2 C s 198 -7.781786 8 C s
161 -7.146193 6 C py 162 -5.043541 6 C pz
159 -4.600532 6 C s 304 -4.178941 12 H s
199 -4.128188 8 C px 285 4.104143 11 N s
14 -4.061763 1 O s 194 3.832649 8 C s
Vector 77 Occ=0.000000D+00 E= 2.342454D-01
MO Center= -3.1D-01, -6.1D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.928318 8 C s 130 -10.924152 5 C s
159 -9.346549 6 C s 161 6.966454 6 C py
43 6.081523 2 C s 133 -4.809813 5 C pz
194 -3.567689 8 C s 160 3.282483 6 C px
200 3.106543 8 C py 126 2.539806 5 C s
Vector 78 Occ=0.000000D+00 E= 2.422990D-01
MO Center= -1.4D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.554138 4 C s 43 -12.981169 2 C s
198 -9.950640 8 C s 104 8.110498 4 C pz
130 7.562216 5 C s 132 -6.915675 5 C py
133 -6.287668 5 C pz 334 4.572479 15 H s
343 -3.808723 16 H s 344 -3.799337 16 H s
Vector 79 Occ=0.000000D+00 E= 2.456184D-01
MO Center= -3.9D-01, -7.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.985800 4 C s 43 10.224049 2 C s
159 5.557400 6 C s 39 5.173979 2 C s
194 -4.589198 8 C s 14 -4.318725 1 O s
285 4.166853 11 N s 198 -3.592988 8 C s
131 -3.179632 5 C px 227 2.946295 9 O s
Vector 80 Occ=0.000000D+00 E= 2.544216D-01
MO Center= -4.2D-01, 3.6D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.623175 2 C s 198 -14.360625 8 C s
161 -8.839011 6 C py 101 -7.802392 4 C s
285 5.563606 11 N s 104 -5.041913 4 C pz
133 4.647278 5 C pz 103 -4.366684 4 C py
46 -4.258058 2 C pz 131 4.045875 5 C px
Vector 81 Occ=0.000000D+00 E= 2.626409D-01
MO Center= -7.5D-03, 9.2D-01, 9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.743516 2 C s 101 -18.951905 4 C s
104 -9.721191 4 C pz 131 8.039473 5 C px
46 -7.170219 2 C pz 344 -6.528357 16 H s
44 5.884305 2 C px 14 -5.463285 1 O s
133 -5.245387 5 C pz 178 -5.112956 7 H s
Vector 82 Occ=0.000000D+00 E= 2.657218D-01
MO Center= 3.4D-01, 5.1D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.416983 6 C s 130 17.507295 5 C s
198 -11.394023 8 C s 43 -9.385136 2 C s
285 -8.645505 11 N s 101 -7.776736 4 C s
103 7.185460 4 C py 102 -6.856436 4 C px
131 -5.481608 5 C px 126 -5.267256 5 C s
Vector 83 Occ=0.000000D+00 E= 2.722928D-01
MO Center= 9.0D-01, -7.4D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.361757 6 C s 285 -9.805580 11 N s
101 -9.353256 4 C s 178 -6.240301 7 H s
130 5.984840 5 C s 160 5.238593 6 C px
131 -5.044967 5 C px 132 -4.093279 5 C py
133 -3.950151 5 C pz 334 3.726049 15 H s
Vector 84 Occ=0.000000D+00 E= 2.834463D-01
MO Center= 2.6D-01, -6.8D-01, 8.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.430448 4 C s 159 -24.248338 6 C s
43 -19.142927 2 C s 198 15.050767 8 C s
130 -11.340551 5 C s 162 8.694112 6 C pz
104 8.528832 4 C pz 161 8.171930 6 C py
131 6.649410 5 C px 285 6.544534 11 N s
Vector 85 Occ=0.000000D+00 E= 2.918053D-01
MO Center= 3.0D-01, -2.7D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.973634 8 C s 159 -23.687683 6 C s
130 -19.739041 5 C s 101 19.016327 4 C s
285 13.469538 11 N s 162 12.034431 6 C pz
160 -10.043638 6 C px 43 -7.896201 2 C s
161 7.860442 6 C py 178 -7.586235 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948672D-01
MO Center= -3.2D-01, 4.5D-02, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.740762 4 C s 159 -33.217922 6 C s
198 22.892202 8 C s 130 -19.328504 5 C s
43 -10.964019 2 C s 131 6.591204 5 C px
285 6.450807 11 N s 200 6.388719 8 C py
102 5.536738 4 C px 161 4.647505 6 C py
Vector 87 Occ=0.000000D+00 E= 3.008268D-01
MO Center= -1.6D-01, -4.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.535434 4 C s 43 -13.274432 2 C s
160 -8.626845 6 C px 285 8.256863 11 N s
159 -7.349325 6 C s 103 7.022561 4 C py
324 5.749194 14 H s 162 5.654885 6 C pz
132 -5.525514 5 C py 131 5.411199 5 C px
Vector 88 Occ=0.000000D+00 E= 3.070083D-01
MO Center= 5.0D-01, -1.1D+00, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.000542 11 N s 131 -4.140056 5 C px
101 -3.917094 4 C s 200 -3.889183 8 C py
353 -3.696211 17 H s 43 3.676625 2 C s
363 -3.332016 18 H s 198 -3.071350 8 C s
103 -3.044571 4 C py 159 2.101685 6 C s
Vector 89 Occ=0.000000D+00 E= 3.112190D-01
MO Center= -3.2D-01, -6.0D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.866936 4 C s 159 -12.735427 6 C s
198 11.634008 8 C s 43 -7.111328 2 C s
160 6.576396 6 C px 161 6.166609 6 C py
103 -6.004331 4 C py 285 -5.930285 11 N s
130 -5.686129 5 C s 303 5.318724 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159697D-01
MO Center= -1.0D+00, -1.7D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.703874 4 C s 43 -9.147792 2 C s
159 -8.679837 6 C s 160 7.859151 6 C px
198 4.424857 8 C s 130 -4.339793 5 C s
14 3.949963 1 O s 324 -3.893874 14 H s
39 -3.817786 2 C s 304 3.658176 12 H s
Vector 91 Occ=0.000000D+00 E= 3.224942D-01
MO Center= -2.4D-01, -3.3D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.737290 4 C s 162 8.108137 6 C pz
198 -8.109537 8 C s 43 -6.498451 2 C s
159 -6.293189 6 C s 161 -4.468991 6 C py
324 -4.427973 14 H s 178 -4.037694 7 H s
256 4.044008 10 O s 103 -4.012960 4 C py
Vector 92 Occ=0.000000D+00 E= 3.287653D-01
MO Center= -2.8D-01, 2.0D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.738126 4 C s 43 -20.324120 2 C s
159 -12.162224 6 C s 162 10.709155 6 C pz
160 -9.108475 6 C px 198 7.261519 8 C s
303 6.962291 12 H s 131 5.447369 5 C px
256 4.671093 10 O s 14 -4.585707 1 O s
Vector 93 Occ=0.000000D+00 E= 3.312487D-01
MO Center= -1.4D-01, 1.1D+00, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.357272 4 C s 43 -16.968454 2 C s
159 -8.414807 6 C s 104 4.959236 4 C pz
103 -4.735821 4 C py 130 4.585958 5 C s
46 4.450163 2 C pz 178 4.388730 7 H s
256 -4.179707 10 O s 45 3.906283 2 C py
Vector 94 Occ=0.000000D+00 E= 3.411041D-01
MO Center= -8.7D-01, -5.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.031735 8 C s 43 -8.570466 2 C s
103 7.929020 4 C py 161 7.796280 6 C py
102 -7.189358 4 C px 101 -6.594590 4 C s
314 -6.336071 13 H s 160 -5.196326 6 C px
131 -4.438904 5 C px 201 4.138339 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.426428D-01
MO Center= -7.8D-01, -2.7D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.039653 4 C s 198 18.435017 8 C s
159 -17.704587 6 C s 130 -10.899375 5 C s
160 7.055981 6 C px 161 6.160674 6 C py
285 -6.008528 11 N s 102 3.856908 4 C px
256 -3.847003 10 O s 103 3.745044 4 C py
Vector 96 Occ=0.000000D+00 E= 3.566867D-01
MO Center= -8.8D-01, 9.6D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.062282 11 N s 101 6.122788 4 C s
178 6.052979 7 H s 43 5.985115 2 C s
162 -5.587448 6 C pz 46 -5.212814 2 C pz
160 -5.151238 6 C px 131 4.862745 5 C px
102 4.694690 4 C px 227 -4.326189 9 O s
Vector 97 Occ=0.000000D+00 E= 3.653602D-01
MO Center= -8.4D-01, 5.4D-01, 9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.162731 2 C s 285 13.601524 11 N s
101 -11.912555 4 C s 160 -5.809670 6 C px
130 -5.698160 5 C s 104 -5.161215 4 C pz
103 4.409222 4 C py 303 4.185858 12 H s
72 -3.710956 3 O s 353 -3.547393 17 H s
Vector 98 Occ=0.000000D+00 E= 3.778928D-01
MO Center= -1.5D-01, 7.0D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.924839 5 C s 198 -27.040394 8 C s
159 23.101855 6 C s 43 -19.924400 2 C s
101 18.746033 4 C s 161 -9.556594 6 C py
285 -7.313111 11 N s 178 -7.043186 7 H s
46 6.954183 2 C pz 177 -6.601405 7 H s
Vector 99 Occ=0.000000D+00 E= 3.837931D-01
MO Center= -2.8D-01, 1.2D+00, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.714983 2 C s 130 -10.620016 5 C s
159 -10.291598 6 C s 72 -7.079587 3 O s
285 -5.934469 11 N s 102 5.398823 4 C px
131 5.151365 5 C px 198 4.536894 8 C s
324 4.358532 14 H s 46 -4.281598 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.938371D-01
MO Center= 6.3D-01, -5.8D-01, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.357549 4 C s 159 -25.098801 6 C s
256 14.533542 10 O s 198 -14.088351 8 C s
131 12.697704 5 C px 102 10.695034 4 C px
285 10.571931 11 N s 162 8.758154 6 C pz
130 -8.369251 5 C s 132 -7.861288 5 C py
Vector 101 Occ=0.000000D+00 E= 4.031786D-01
MO Center= -5.0D-01, -6.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.544195 4 C s 159 -18.494675 6 C s
130 -11.636172 5 C s 285 11.098601 11 N s
162 9.241282 6 C pz 256 8.550162 10 O s
131 7.307887 5 C px 132 -7.015188 5 C py
43 -6.974985 2 C s 102 5.816575 4 C px
Vector 102 Occ=0.000000D+00 E= 4.131680D-01
MO Center= -5.7D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.166487 4 C s 159 -20.025554 6 C s
198 -14.914674 8 C s 285 13.893108 11 N s
131 11.195668 5 C px 43 10.561711 2 C s
14 -10.157448 1 O s 102 10.001351 4 C px
161 -8.769206 6 C py 130 -7.441199 5 C s
Vector 103 Occ=0.000000D+00 E= 4.231477D-01
MO Center= -3.6D-01, -1.9D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.850696 4 C s 43 24.416229 2 C s
14 -13.922357 1 O s 159 9.004315 6 C s
303 8.517896 12 H s 39 7.399878 2 C s
285 -5.442017 11 N s 227 -5.321735 9 O s
198 4.189932 8 C s 45 -4.126433 2 C py
Vector 104 Occ=0.000000D+00 E= 4.348778D-01
MO Center= -2.4D-01, 3.0D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.437008 4 C s 159 -11.890480 6 C s
14 -6.354699 1 O s 130 -5.455481 5 C s
102 5.416622 4 C px 131 4.913231 5 C px
126 -4.650662 5 C s 132 -4.644415 5 C py
285 4.535790 11 N s 160 -2.595854 6 C px
Vector 105 Occ=0.000000D+00 E= 4.506821D-01
MO Center= 2.3D-01, -5.6D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.467456 4 C s 285 8.773415 11 N s
256 -5.893119 10 O s 162 5.280818 6 C pz
39 4.988524 2 C s 160 -4.794188 6 C px
303 -4.334624 12 H s 199 4.049369 8 C px
159 -4.015373 6 C s 103 3.772927 4 C py
Vector 106 Occ=0.000000D+00 E= 4.654251D-01
MO Center= -4.9D-01, 5.0D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.174171 2 C s 14 -7.972934 1 O s
285 -7.148621 11 N s 198 -6.533221 8 C s
101 -6.109767 4 C s 39 5.937152 2 C s
103 5.940724 4 C py 227 5.163233 9 O s
132 -4.987335 5 C py 160 4.823520 6 C px
Vector 107 Occ=0.000000D+00 E= 4.690954D-01
MO Center= -1.8D-01, 3.4D-01, -3.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.240611 8 C s 159 -23.722336 6 C s
130 -20.716464 5 C s 101 15.340296 4 C s
97 10.430067 4 C s 200 7.694086 8 C py
131 6.899547 5 C px 161 6.394148 6 C py
227 -6.369146 9 O s 43 6.245251 2 C s
Vector 108 Occ=0.000000D+00 E= 4.769692D-01
MO Center= 9.2D-01, 1.6D-01, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.535964 8 C s 101 -6.328791 4 C s
256 -6.033278 10 O s 194 5.585041 8 C s
285 -5.211470 11 N s 155 4.732633 6 C s
126 4.602791 5 C s 161 4.327009 6 C py
200 4.219068 8 C py 227 -4.160003 9 O s
Vector 109 Occ=0.000000D+00 E= 4.955666D-01
MO Center= -8.8D-01, 9.6D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.701649 3 O s 39 -5.626479 2 C s
43 -5.440652 2 C s 101 -4.760278 4 C s
103 4.640464 4 C py 155 4.320147 6 C s
133 -4.229016 5 C pz 41 -3.484020 2 C py
159 3.171478 6 C s 344 -3.149145 16 H s
Vector 110 Occ=0.000000D+00 E= 5.034350D-01
MO Center= -5.1D-03, 9.8D-01, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.819227 2 C s 155 9.800704 6 C s
194 -7.193198 8 C s 39 6.084861 2 C s
133 -5.772889 5 C pz 14 -5.425425 1 O s
344 -4.352770 16 H s 72 -3.811169 3 O s
285 -3.459336 11 N s 131 3.291297 5 C px
center of mass
--------------
x = -0.04742981 y = -0.02627966 z = 0.03611464
moments of inertia (a.u.)
------------------
1484.311788972872 518.631616180680 420.668659805994
518.631616180680 1523.847944023009 -319.980955292333
420.668659805994 -319.980955292333 2191.950039001989
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.110838 -0.107626 -0.107626 2.326090
1 0 1 0 0.134414 -0.441765 -0.441765 1.017944
1 0 0 1 -1.017770 -0.074719 -0.074719 -0.868332
2 2 0 0 -40.154236 -326.834928 -326.834928 613.515621
2 1 1 0 3.781951 133.251343 133.251343 -262.720735
2 1 0 1 5.465909 108.898760 108.898760 -212.331611
2 0 2 0 -54.087157 -307.190850 -307.190850 560.294543
2 0 1 1 -6.630874 -79.530414 -79.530414 152.429955
2 0 0 2 -46.725880 -134.848860 -134.848860 222.971840
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.222097 0.250148 2.761965 0.000244 -0.000348 -0.000149
2 C -2.874487 2.364013 1.418706 -0.000113 0.000147 0.000178
3 O -3.136518 4.408501 2.353175 0.000043 -0.000092 -0.000281
4 C -2.036248 2.011883 -1.305637 0.000190 0.000603 0.000368
5 C 0.852954 1.907260 -1.488313 0.000376 0.000081 0.000233
6 C 2.130448 -0.204259 0.042314 -0.000059 0.000156 -0.000388
7 H 1.651765 0.022509 2.035380 -0.000052 -0.000150 0.000038
8 C 1.073254 -2.771707 -0.771445 0.000871 0.000370 -0.000354
9 O -1.016437 -3.480166 -0.190778 -0.000533 -0.000338 0.000157
10 O 2.583818 -4.136337 -2.213510 -0.000325 -0.000161 -0.000214
11 N 4.860319 -0.160568 -0.401533 -0.000227 -0.000142 0.000338
12 H -2.789086 -1.240862 1.767335 -0.000226 0.000100 0.000226
13 H -2.699490 3.644920 -2.358888 -0.000071 -0.000223 -0.000237
14 H -2.877135 0.318131 -2.114066 0.000033 -0.000150 0.000095
15 H 1.620844 3.697680 -0.811868 0.000021 -0.000067 -0.000025
16 H 1.398778 1.701802 -3.468575 -0.000141 -0.000012 -0.000031
17 H 4.175586 -3.198366 -2.305712 0.000043 -0.000069 0.000143
18 H 5.845682 -0.526180 1.195104 -0.000022 0.000246 0.000125
19 H 5.431255 1.541973 -1.056875 -0.000053 0.000049 -0.000220
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.35 |
----------------------------------------
| WALL | 0.01 | 11.37 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -551.61732633 -1.0D-05 0.00063 0.00012 0.00690 0.02150 607.3
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33806 0.00024
2 Stretch 1 12 0.97574 -0.00025
3 Stretch 2 3 1.19760 -0.00021
4 Stretch 2 4 1.51982 -0.00004
5 Stretch 4 5 1.53295 -0.00008
6 Stretch 4 13 1.08656 -0.00003
7 Stretch 4 14 1.08829 0.00007
8 Stretch 5 6 1.53674 -0.00032
9 Stretch 5 15 1.09129 -0.00006
10 Stretch 5 16 1.09241 -0.00001
11 Stretch 6 7 1.09130 0.00003
12 Stretch 6 8 1.53111 0.00023
13 Stretch 6 11 1.46374 -0.00034
14 Stretch 8 9 1.20739 0.00063
15 Stretch 8 10 1.32014 -0.00000
16 Stretch 10 17 0.97891 -0.00000
17 Stretch 11 18 1.01153 0.00005
18 Stretch 11 19 1.01156 0.00010
19 Bend 1 2 3 121.32944 0.00007
20 Bend 1 2 4 116.20211 0.00012
21 Bend 2 1 12 110.92618 0.00016
22 Bend 2 4 5 110.81391 0.00003
23 Bend 2 4 13 107.14485 0.00003
24 Bend 2 4 14 110.76406 -0.00001
25 Bend 3 2 4 122.42693 -0.00019
26 Bend 4 5 6 115.57967 -0.00017
27 Bend 4 5 15 108.62255 0.00002
28 Bend 4 5 16 109.13471 0.00005
29 Bend 5 4 13 108.57440 0.00002
30 Bend 5 4 14 110.68717 -0.00005
31 Bend 5 6 7 109.10664 0.00002
32 Bend 5 6 8 109.64695 -0.00004
33 Bend 5 6 11 109.76057 -0.00004
34 Bend 6 5 15 107.13203 0.00010
35 Bend 6 5 16 108.47691 0.00002
36 Bend 6 8 9 122.58800 -0.00005
37 Bend 6 8 10 115.25979 0.00026
38 Bend 6 11 18 111.82015 -0.00005
39 Bend 6 11 19 111.33656 -0.00004
40 Bend 7 6 8 106.53349 0.00000
41 Bend 7 6 11 112.48374 -0.00004
42 Bend 8 6 11 109.23780 0.00010
43 Bend 8 10 17 105.81166 -0.00002
44 Bend 9 8 10 122.12910 -0.00021
45 Bend 13 4 14 108.74164 -0.00002
46 Bend 15 5 16 107.61427 -0.00002
47 Bend 18 11 19 107.62275 0.00002
48 Torsion 1 2 4 5 -88.87427 0.00003
49 Torsion 1 2 4 13 152.83829 -0.00003
50 Torsion 1 2 4 14 34.37697 -0.00002
51 Torsion 2 4 5 6 58.87244 0.00006
52 Torsion 2 4 5 15 -61.52086 0.00002
53 Torsion 2 4 5 16 -178.58049 0.00001
54 Torsion 3 2 1 12 -174.91446 -0.00006
55 Torsion 3 2 4 5 88.80908 0.00003
56 Torsion 3 2 4 13 -29.47836 -0.00003
57 Torsion 3 2 4 14 -147.93968 -0.00002
58 Torsion 4 2 1 12 2.79634 -0.00007
59 Torsion 4 5 6 7 -59.09541 0.00003
60 Torsion 4 5 6 8 57.22912 0.00002
61 Torsion 4 5 6 11 177.22923 0.00009
62 Torsion 5 6 8 9 -73.59714 -0.00001
63 Torsion 5 6 8 10 104.68726 -0.00002
64 Torsion 5 6 11 18 141.15038 -0.00010
65 Torsion 5 6 11 19 20.71905 -0.00006
66 Torsion 6 5 4 13 176.28810 0.00012
67 Torsion 6 5 4 14 -64.42314 0.00008
68 Torsion 6 8 10 17 5.19580 0.00008
69 Torsion 7 6 5 15 62.10453 0.00002
70 Torsion 7 6 5 16 178.00887 0.00006
71 Torsion 7 6 8 9 44.34173 -0.00000
72 Torsion 7 6 8 10 -137.37386 -0.00002
73 Torsion 7 6 11 18 19.47501 -0.00006
74 Torsion 7 6 11 19 -100.95632 -0.00003
75 Torsion 8 6 5 15 178.42907 0.00001
76 Torsion 8 6 5 16 -65.66659 0.00005
77 Torsion 8 6 11 18 -98.60061 -0.00011
78 Torsion 8 6 11 19 140.96805 -0.00007
79 Torsion 9 8 6 11 166.08417 0.00000
80 Torsion 9 8 10 17 -176.51110 0.00007
81 Torsion 10 8 6 11 -15.63142 -0.00001
82 Torsion 11 6 5 15 -61.57082 0.00008
83 Torsion 11 6 5 16 54.33352 0.00013
84 Torsion 13 4 5 15 55.89481 0.00009
85 Torsion 13 4 5 16 -61.16482 0.00007
86 Torsion 14 4 5 15 175.18356 0.00004
87 Torsion 14 4 5 16 58.12393 0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.10261E-06
Largest S eigenvalue : 6.10261E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.10D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 600.2
Time prior to 1st pass: 600.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6173239929 -1.12D+03 4.42D-05 6.47D-05 606.1
d= 0,ls=0.0,diis 2 -551.6173336864 -9.69D-06 8.79D-06 4.90D-06 612.0
d= 0,ls=0.0,diis 3 -551.6173337655 -7.92D-08 4.24D-06 7.53D-06 617.9
Total DFT energy = -551.617333765520
One electron energy = -1889.036728715240
Coulomb energy = 836.131648125766
Exchange-Corr. energy = -71.665849435440
Nuclear repulsion energy = 572.953596259394
Numeric. integr. density = 78.000050936196
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056999D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566409 4 C s 89 0.453239 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263674D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397380 10 O s 219 0.250715 9 O s
252 0.245532 10 O s 190 0.228534 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226564D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389620 1 O s 64 0.264194 3 O s
10 0.234480 1 O s 35 0.233351 2 C s
68 0.155463 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174645D+00
MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403848 9 O s 248 -0.307515 10 O s
223 0.298217 9 O s 252 -0.200712 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138990D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394315 3 O s 6 -0.330999 1 O s
68 0.270666 3 O s 10 -0.214800 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053010D+00
MO Center= 2.1D+00, -1.4D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419332 11 N s 281 0.226958 11 N s
151 0.223065 6 C s
Vector 16 Occ=2.000000D+00 E=-9.239242D-01
MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304796 5 C s 93 0.265869 4 C s
277 -0.174297 11 N s
Vector 17 Occ=2.000000D+00 E=-8.336859D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.289045 6 C s 93 -0.262475 4 C s
190 0.161871 8 C s 277 -0.162492 11 N s
Vector 18 Occ=2.000000D+00 E=-7.589489D-01
MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299099 5 C s 190 -0.201177 8 C s
93 -0.168595 4 C s 35 -0.163734 2 C s
Vector 19 Occ=2.000000D+00 E=-7.214105D-01
MO Center= 9.2D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.261004 10 O px 190 -0.194601 8 C s
245 0.175618 10 O px 253 0.165973 10 O px
155 0.152262 6 C s
Vector 20 Occ=2.000000D+00 E=-6.955030D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284569 1 O py 35 0.250500 2 C s
4 0.191445 1 O py 12 0.175584 1 O py
Vector 21 Occ=2.000000D+00 E=-6.438434D-01
MO Center= 6.9D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.154820 8 C s
Vector 22 Occ=2.000000D+00 E=-6.236005D-01
MO Center= 1.4D+00, 8.5D-02, -4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170491 11 N pz 362 0.160558 18 H s
Vector 23 Occ=2.000000D+00 E=-6.026767D-01
MO Center= 8.4D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183382 11 N px 152 0.168771 6 C px
Vector 24 Occ=2.000000D+00 E=-5.912238D-01
MO Center= -2.9D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.168491 2 C s
Vector 25 Occ=2.000000D+00 E=-5.769544D-01
MO Center= 1.6D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202532 9 O px 101 0.153108 4 C s
224 0.151865 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534209D-01
MO Center= 4.1D-01, -6.8D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176637 10 O pz 191 0.169176 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421826D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.253747 4 C s 9 -0.187840 1 O pz
43 -0.158416 2 C s 159 -0.155562 6 C s
66 0.154286 3 O py
Vector 28 Occ=2.000000D+00 E=-5.324681D-01
MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.214854 4 C s 159 -0.163499 6 C s
36 -0.160933 2 C px
Vector 29 Occ=2.000000D+00 E=-5.216969D-01
MO Center= -2.7D-01, 5.4D-01, 4.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171369 10 O py
Vector 30 Occ=2.000000D+00 E=-4.937939D-01
MO Center= -2.3D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.165034 5 C s
Vector 31 Occ=2.000000D+00 E=-4.785514D-01
MO Center= -1.8D-01, 9.2D-03, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.248960 6 C s 130 0.245511 5 C s
198 -0.221808 8 C s 250 0.173667 10 O py
Vector 32 Occ=2.000000D+00 E=-4.637879D-01
MO Center= 1.2D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169253 8 C s
Vector 33 Occ=2.000000D+00 E=-4.489560D-01
MO Center= -1.3D-01, 5.1D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.215253 5 C px 94 0.203741 4 C px
127 -0.178614 5 C px
Vector 34 Occ=2.000000D+00 E=-4.301760D-01
MO Center= -7.4D-01, 6.9D-01, 4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203292 1 O pz 13 0.163953 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.174023D-01
MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.347537 4 C s 159 -0.314303 6 C s
222 -0.253940 9 O pz 226 -0.228860 9 O pz
251 0.228501 10 O pz 255 0.214100 10 O pz
130 -0.200508 5 C s 218 -0.169962 9 O pz
247 0.152654 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.010793D-01
MO Center= 1.2D+00, -6.3D-01, -2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.197194 9 O py 280 0.191811 11 N pz
225 0.190106 9 O py 284 0.186624 11 N pz
283 0.174794 11 N py 279 0.165295 11 N py
281 -0.151776 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883834D-01
MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286961 3 O px 7 0.263580 1 O px
11 0.258482 1 O px 69 -0.251540 3 O px
61 -0.191809 3 O px 3 0.177302 1 O px
Vector 38 Occ=2.000000D+00 E=-3.615399D-01
MO Center= 8.9D-01, -6.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222598 9 O py 225 0.220299 9 O py
281 0.178417 11 N s 155 0.171607 6 C s
283 -0.171436 11 N py 279 -0.170401 11 N py
280 -0.153745 11 N pz 284 -0.153482 11 N pz
217 0.152100 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476016D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.451652 4 C s 67 -0.342868 3 O pz
71 -0.315923 3 O pz 159 -0.279291 6 C s
63 -0.233054 3 O pz 43 -0.196741 2 C s
Vector 40 Occ=0.000000D+00 E=-2.285940D-02
MO Center= 3.3D+00, 4.8D-01, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.830456 2 C s 159 1.713477 6 C s
160 1.392707 6 C px 364 -1.181012 18 H s
130 1.167887 5 C s 374 -1.045394 19 H s
198 0.857173 8 C s 344 -0.792595 16 H s
334 -0.720490 15 H s 101 -0.641802 4 C s
Vector 41 Occ=0.000000D+00 E=-3.444463D-03
MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.449531 4 C s 344 -2.307600 16 H s
198 2.037706 8 C s 314 -1.627543 13 H s
159 -1.367490 6 C s 364 1.229234 18 H s
178 1.164985 7 H s 133 -0.857772 5 C pz
161 0.793996 6 C py 131 0.610385 5 C px
Vector 42 Occ=0.000000D+00 E= 6.054013D-03
MO Center= 1.5D+00, 1.3D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.294525 8 C s 334 2.372376 15 H s
130 -1.775253 5 C s 161 1.777059 6 C py
43 -1.627818 2 C s 354 -1.502840 17 H s
159 -1.427896 6 C s 178 1.429966 7 H s
131 -1.359405 5 C px 133 -1.331370 5 C pz
Vector 43 Occ=0.000000D+00 E= 7.690055D-03
MO Center= 6.9D-01, 1.3D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.694877 8 C s 178 -2.703433 7 H s
374 1.972700 19 H s 130 -1.596403 5 C s
43 1.548064 2 C s 162 1.546155 6 C pz
200 1.319574 8 C py 324 -1.268353 14 H s
159 -1.205506 6 C s 161 1.062681 6 C py
Vector 44 Occ=0.000000D+00 E= 1.947500D-02
MO Center= 6.6D-01, -8.2D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.994171 4 C s 354 2.053874 17 H s
314 -1.920823 13 H s 198 -1.278721 8 C s
199 -1.045427 8 C px 159 -0.988603 6 C s
103 0.831815 4 C py 324 -0.800864 14 H s
43 0.740716 2 C s 132 -0.693956 5 C py
Vector 45 Occ=0.000000D+00 E= 3.255650D-02
MO Center= -4.8D-01, 2.3D-04, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.033924 6 C s 101 8.364222 4 C s
130 -6.094035 5 C s 198 5.583863 8 C s
324 -3.782420 14 H s 344 3.722798 16 H s
103 -2.608061 4 C py 131 2.517417 5 C px
102 2.347197 4 C px 374 -2.350284 19 H s
Vector 46 Occ=0.000000D+00 E= 3.345170D-02
MO Center= 1.1D+00, 2.9D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.756564 4 C s 178 3.665245 7 H s
314 -3.308623 13 H s 160 3.064700 6 C px
159 -2.851276 6 C s 43 -2.578374 2 C s
364 -2.429408 18 H s 344 2.254327 16 H s
133 1.654493 5 C pz 103 1.408240 4 C py
Vector 47 Occ=0.000000D+00 E= 3.595614D-02
MO Center= 8.4D-01, 4.4D-01, -9.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.175804 4 C s 198 -5.513817 8 C s
43 -3.827921 2 C s 314 3.505617 13 H s
334 3.135785 15 H s 324 -2.904034 14 H s
103 -2.652410 4 C py 344 -2.340441 16 H s
130 2.323622 5 C s 354 2.317962 17 H s
Vector 48 Occ=0.000000D+00 E= 4.658310D-02
MO Center= 3.0D-02, 1.0D-01, 7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.372367 2 C s 198 5.755688 8 C s
130 -5.321854 5 C s 334 5.097854 15 H s
324 4.627710 14 H s 101 -4.322364 4 C s
103 3.435561 4 C py 344 -3.124610 16 H s
314 -2.902896 13 H s 304 -2.841820 12 H s
Vector 49 Occ=0.000000D+00 E= 4.972146D-02
MO Center= -7.7D-01, 5.1D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.511774 4 C s 178 -3.951789 7 H s
131 3.238384 5 C px 162 2.909002 6 C pz
344 -2.913620 16 H s 132 -2.723218 5 C py
334 2.243879 15 H s 102 1.921791 4 C px
198 -1.792870 8 C s 304 1.714250 12 H s
Vector 50 Occ=0.000000D+00 E= 5.509643D-02
MO Center= -2.0D-01, 4.7D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.366127 2 C s 198 -4.276030 8 C s
285 3.543313 11 N s 160 -3.044331 6 C px
334 3.025923 15 H s 178 -2.699554 7 H s
131 2.565154 5 C px 200 -2.568127 8 C py
161 -2.458533 6 C py 132 -2.251190 5 C py
Vector 51 Occ=0.000000D+00 E= 6.703148D-02
MO Center= 9.0D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.956095 2 C s 198 -5.595399 8 C s
178 4.400319 7 H s 101 -4.110879 4 C s
159 3.681355 6 C s 314 3.259520 13 H s
130 3.222663 5 C s 364 -3.135346 18 H s
161 -3.101471 6 C py 334 -2.833379 15 H s
Vector 52 Occ=0.000000D+00 E= 7.899600D-02
MO Center= 6.6D-01, -1.8D-01, -4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.631103 11 N s 101 -4.823033 4 C s
131 -3.777270 5 C px 160 -3.582832 6 C px
178 3.240168 7 H s 324 -2.854131 14 H s
198 -2.538975 8 C s 374 2.268191 19 H s
130 -2.102687 5 C s 200 -2.001985 8 C py
Vector 53 Occ=0.000000D+00 E= 8.285329D-02
MO Center= -1.1D+00, 3.0D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.184387 4 C s 43 -10.807408 2 C s
130 4.149205 5 C s 46 3.395335 2 C pz
104 3.330615 4 C pz 162 3.291737 6 C pz
200 -3.252648 8 C py 45 3.129881 2 C py
160 -2.918763 6 C px 198 -2.703634 8 C s
Vector 54 Occ=0.000000D+00 E= 9.063615D-02
MO Center= 2.0D-02, -1.6D-01, -6.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.447913 4 C s 159 -8.098972 6 C s
160 -7.391123 6 C px 43 -7.340554 2 C s
285 6.012459 11 N s 324 3.739988 14 H s
178 3.669203 7 H s 130 -3.206296 5 C s
314 -2.824522 13 H s 46 2.740355 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.495700D-02
MO Center= 1.6D-01, -2.6D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.747980 8 C s 43 9.719269 2 C s
130 -7.800612 5 C s 161 7.668735 6 C py
101 -7.461086 4 C s 104 -5.463797 4 C pz
200 3.673394 8 C py 285 -3.058009 11 N s
324 -3.003045 14 H s 199 2.977796 8 C px
Vector 56 Occ=0.000000D+00 E= 9.911329D-02
MO Center= -3.8D-02, 2.7D-01, 9.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.164232 4 C s 159 -6.169419 6 C s
43 4.293208 2 C s 130 -3.796556 5 C s
161 -3.805789 6 C py 102 3.139143 4 C px
131 2.974065 5 C px 200 2.755860 8 C py
72 -2.683826 3 O s 160 1.829419 6 C px
Vector 57 Occ=0.000000D+00 E= 1.040760D-01
MO Center= -5.3D-01, 2.1D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.560746 4 C s 159 -8.949009 6 C s
131 8.092378 5 C px 162 5.236241 6 C pz
102 4.493307 4 C px 43 -3.762368 2 C s
201 -3.523241 8 C pz 161 -3.490938 6 C py
46 3.193790 2 C pz 178 -2.480469 7 H s
Vector 58 Occ=0.000000D+00 E= 1.094436D-01
MO Center= 5.8D-01, 2.0D-01, -9.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.887281 6 C s 130 15.558220 5 C s
198 -13.806052 8 C s 101 -12.072538 4 C s
160 8.120770 6 C px 285 -7.202898 11 N s
162 -5.423995 6 C pz 199 -5.134047 8 C px
102 -4.796197 4 C px 131 -4.232318 5 C px
Vector 59 Occ=0.000000D+00 E= 1.183684D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.065873 8 C s 43 11.101776 2 C s
161 4.521193 6 C py 314 -4.234303 13 H s
101 -4.053082 4 C s 132 3.880644 5 C py
344 -3.718849 16 H s 133 -3.680118 5 C pz
334 -3.615482 15 H s 200 3.224755 8 C py
Vector 60 Occ=0.000000D+00 E= 1.228369D-01
MO Center= 8.6D-01, 3.3D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.663934 4 C s 159 -15.483752 6 C s
131 8.669421 5 C px 130 -7.369414 5 C s
178 7.377400 7 H s 43 -4.189672 2 C s
162 -3.582206 6 C pz 102 3.372636 4 C px
304 2.569128 12 H s 160 -2.358190 6 C px
Vector 61 Occ=0.000000D+00 E= 1.306547D-01
MO Center= 5.3D-01, 2.3D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.745386 8 C s 43 17.624250 2 C s
104 -8.725708 4 C pz 161 -8.334535 6 C py
159 7.918571 6 C s 131 6.894181 5 C px
101 -6.825928 4 C s 130 5.737387 5 C s
178 -5.418895 7 H s 133 5.062718 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354965D-01
MO Center= -6.0D-01, 9.3D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.176567 8 C s 130 -8.633276 5 C s
178 7.174998 7 H s 159 -6.152751 6 C s
132 5.879511 5 C py 161 5.821397 6 C py
101 -5.315704 4 C s 334 -5.008780 15 H s
102 4.242595 4 C px 200 4.032083 8 C py
Vector 63 Occ=0.000000D+00 E= 1.399952D-01
MO Center= 6.6D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.010751 8 C s 159 25.004859 6 C s
130 19.870874 5 C s 101 -18.321651 4 C s
161 -11.142303 6 C py 162 -9.563895 6 C pz
131 -8.520224 5 C px 285 -7.339603 11 N s
133 7.151116 5 C pz 102 -6.763237 4 C px
Vector 64 Occ=0.000000D+00 E= 1.438314D-01
MO Center= 3.5D-02, 9.7D-02, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.168588 8 C s 101 21.445950 4 C s
159 -17.394202 6 C s 43 -16.424295 2 C s
130 -11.349071 5 C s 161 7.806357 6 C py
46 6.657804 2 C pz 200 6.622520 8 C py
104 5.287373 4 C pz 344 5.220217 16 H s
Vector 65 Occ=0.000000D+00 E= 1.477145D-01
MO Center= -3.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.093320 14 H s 101 -7.553933 4 C s
103 7.516617 4 C py 130 -6.608896 5 C s
43 4.359376 2 C s 199 4.233164 8 C px
198 4.195173 8 C s 344 4.127910 16 H s
314 -4.052066 13 H s 334 -3.575157 15 H s
Vector 66 Occ=0.000000D+00 E= 1.511344D-01
MO Center= 9.6D-01, 9.1D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.742863 4 C s 162 7.673373 6 C pz
178 -7.671945 7 H s 43 -7.104977 2 C s
103 6.818009 4 C py 132 -6.769415 5 C py
324 5.817285 14 H s 160 5.464212 6 C px
133 -5.245818 5 C pz 285 -5.165523 11 N s
Vector 67 Occ=0.000000D+00 E= 1.615416D-01
MO Center= 6.8D-02, 1.4D-01, -9.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.192693 4 C s 198 8.276494 8 C s
344 7.271081 16 H s 324 -6.742285 14 H s
132 6.420472 5 C py 159 -5.902774 6 C s
160 5.734684 6 C px 133 5.008056 5 C pz
334 -4.856362 15 H s 103 -3.650420 4 C py
Vector 68 Occ=0.000000D+00 E= 1.642905D-01
MO Center= -3.0D-02, 4.0D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.732193 2 C s 198 -15.385313 8 C s
102 11.650440 4 C px 161 -8.474285 6 C py
160 8.016333 6 C px 46 -6.740232 2 C pz
159 -6.670101 6 C s 131 6.483081 5 C px
314 5.324758 13 H s 133 5.251024 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.684846D-01
MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.073379 4 C s 159 -20.833833 6 C s
43 -11.664964 2 C s 131 9.211710 5 C px
102 7.604403 4 C px 161 -6.673846 6 C py
198 -6.040233 8 C s 133 4.737840 5 C pz
132 -4.070149 5 C py 104 3.956711 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.731621D-01
MO Center= 6.8D-02, 9.0D-01, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.345013 2 C s 130 -23.509226 5 C s
159 -18.971995 6 C s 198 14.017369 8 C s
131 8.366686 5 C px 102 8.170145 4 C px
334 6.908985 15 H s 132 -6.233672 5 C py
103 5.753719 4 C py 46 -5.667015 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.803587D-01
MO Center= 9.0D-01, 1.2D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.230749 4 C s 43 -20.933265 2 C s
159 -9.537625 6 C s 132 -8.901408 5 C py
104 8.647088 4 C pz 103 6.863020 4 C py
162 5.071961 6 C pz 46 4.995671 2 C pz
334 5.018566 15 H s 133 -4.355603 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.986779D-01
MO Center= 1.9D+00, 6.6D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.041576 4 C s 159 -24.484700 6 C s
131 14.651295 5 C px 130 -10.692225 5 C s
102 9.910780 4 C px 178 5.564358 7 H s
132 -4.437334 5 C py 198 4.220906 8 C s
43 -3.517846 2 C s 133 3.519089 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.032324D-01
MO Center= 1.1D+00, 5.1D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.062578 4 C s 159 -32.907900 6 C s
130 -18.705988 5 C s 198 18.370129 8 C s
131 16.046154 5 C px 162 11.850200 6 C pz
43 -9.559734 2 C s 102 9.418751 4 C px
285 6.956720 11 N s 178 -6.156858 7 H s
Vector 74 Occ=0.000000D+00 E= 2.127244D-01
MO Center= 1.1D+00, 1.7D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.885451 4 C s 43 -28.202077 2 C s
198 -27.108825 8 C s 130 12.964087 5 C s
161 -10.840314 6 C py 132 -9.914220 5 C py
162 9.448108 6 C pz 104 8.742309 4 C pz
285 8.659805 11 N s 131 7.190315 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186822D-01
MO Center= 1.0D+00, -2.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.151534 8 C s 101 13.663366 4 C s
285 -9.318201 11 N s 160 7.749549 6 C px
162 7.325129 6 C pz 178 -7.326467 7 H s
155 6.152855 6 C s 200 5.429904 8 C py
43 -5.275171 2 C s 159 -5.188476 6 C s
Vector 76 Occ=0.000000D+00 E= 2.269572D-01
MO Center= 4.0D-01, 4.5D-02, 5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.015693 2 C s 198 -7.794181 8 C s
161 -7.103202 6 C py 162 -4.959155 6 C pz
159 -4.734419 6 C s 285 4.182572 11 N s
304 -4.169146 12 H s 199 -4.132483 8 C px
14 -4.105705 1 O s 324 3.846093 14 H s
Vector 77 Occ=0.000000D+00 E= 2.342862D-01
MO Center= -3.1D-01, -6.2D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.053239 8 C s 130 -10.946965 5 C s
159 -9.251667 6 C s 161 7.079889 6 C py
43 6.068220 2 C s 133 -4.808382 5 C pz
194 -3.602940 8 C s 160 3.269425 6 C px
200 3.120497 8 C py 126 2.569857 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421749D-01
MO Center= -1.4D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.309467 4 C s 43 -12.596556 2 C s
198 -10.121381 8 C s 104 8.019416 4 C pz
130 7.589812 5 C s 132 -6.927756 5 C py
133 -6.288817 5 C pz 334 4.581480 15 H s
343 -3.817954 16 H s 344 -3.821912 16 H s
Vector 79 Occ=0.000000D+00 E= 2.456445D-01
MO Center= -3.9D-01, -7.4D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.129437 4 C s 43 10.460620 2 C s
159 5.573546 6 C s 39 5.166499 2 C s
194 -4.586131 8 C s 14 -4.362843 1 O s
285 4.231511 11 N s 198 -3.641407 8 C s
131 -3.126105 5 C px 227 2.940022 9 O s
Vector 80 Occ=0.000000D+00 E= 2.544303D-01
MO Center= -4.2D-01, 3.5D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.721868 2 C s 198 -14.216885 8 C s
161 -8.820141 6 C py 101 -7.757809 4 C s
285 5.548858 11 N s 104 -5.087836 4 C pz
133 4.663840 5 C pz 103 -4.359998 4 C py
46 -4.276866 2 C pz 131 4.111573 5 C px
Vector 81 Occ=0.000000D+00 E= 2.626193D-01
MO Center= -8.7D-03, 9.2D-01, 8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.854441 2 C s 101 -18.886706 4 C s
104 -9.742255 4 C pz 131 8.117300 5 C px
46 -7.194047 2 C pz 344 -6.544856 16 H s
44 5.889883 2 C px 14 -5.477031 1 O s
133 -5.251616 5 C pz 178 -5.041100 7 H s
Vector 82 Occ=0.000000D+00 E= 2.657369D-01
MO Center= 3.4D-01, 5.0D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.570193 6 C s 130 17.523850 5 C s
198 -11.447890 8 C s 43 -8.930670 2 C s
285 -8.734901 11 N s 101 -8.142024 4 C s
103 7.237125 4 C py 102 -6.830909 4 C px
131 -5.435816 5 C px 126 -5.275270 5 C s
Vector 83 Occ=0.000000D+00 E= 2.723407D-01
MO Center= 9.0D-01, -7.5D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.357014 6 C s 285 -9.802201 11 N s
101 -9.405683 4 C s 178 -6.228554 7 H s
130 5.942843 5 C s 160 5.265914 6 C px
131 -5.052422 5 C px 132 -4.058826 5 C py
133 -3.974605 5 C pz 198 3.689545 8 C s
Vector 84 Occ=0.000000D+00 E= 2.834580D-01
MO Center= 2.6D-01, -6.8D-01, 9.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.391508 4 C s 159 -24.156486 6 C s
43 -19.130135 2 C s 198 14.947878 8 C s
130 -11.256165 5 C s 162 8.664767 6 C pz
104 8.528530 4 C pz 161 8.159158 6 C py
131 6.632422 5 C px 285 6.486209 11 N s
Vector 85 Occ=0.000000D+00 E= 2.917174D-01
MO Center= 3.1D-01, -2.6D-01, -7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.159947 8 C s 159 -23.894704 6 C s
130 -19.874765 5 C s 101 19.341139 4 C s
285 13.534932 11 N s 162 12.095858 6 C pz
160 -10.002242 6 C px 43 -8.076368 2 C s
161 7.938317 6 C py 178 -7.600577 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948708D-01
MO Center= -3.2D-01, 4.5D-02, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.656203 4 C s 159 -33.081296 6 C s
198 22.632956 8 C s 130 -19.213081 5 C s
43 -10.952723 2 C s 131 6.610093 5 C px
285 6.409026 11 N s 200 6.333456 8 C py
102 5.542788 4 C px 161 4.585903 6 C py
Vector 87 Occ=0.000000D+00 E= 3.008920D-01
MO Center= -1.6D-01, -4.5D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.099727 4 C s 43 -13.085599 2 C s
160 -8.686539 6 C px 285 8.197249 11 N s
103 7.074176 4 C py 159 -7.015693 6 C s
324 5.790585 14 H s 162 5.647807 6 C pz
132 -5.535322 5 C py 131 5.399632 5 C px
Vector 88 Occ=0.000000D+00 E= 3.070380D-01
MO Center= 5.0D-01, -1.1D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.033620 11 N s 131 -4.150182 5 C px
101 -4.027338 4 C s 200 -3.962703 8 C py
353 -3.728033 17 H s 43 3.657730 2 C s
198 -3.364117 8 C s 363 -3.351025 18 H s
103 -2.984685 4 C py 159 2.306537 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111800D-01
MO Center= -3.2D-01, -5.9D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.106431 4 C s 159 -12.857036 6 C s
198 11.636554 8 C s 43 -7.291232 2 C s
160 6.528902 6 C px 161 6.173993 6 C py
103 -6.006719 4 C py 130 -5.740593 5 C s
285 -5.749719 11 N s 303 5.326443 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159527D-01
MO Center= -1.0D+00, -1.7D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.671411 4 C s 43 -9.145729 2 C s
159 -8.728386 6 C s 160 7.678363 6 C px
198 4.484393 8 C s 130 -4.414457 5 C s
14 3.935017 1 O s 324 -3.829015 14 H s
39 -3.760203 2 C s 304 3.663601 12 H s
Vector 91 Occ=0.000000D+00 E= 3.225329D-01
MO Center= -2.5D-01, -3.3D-01, -9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.996455 4 C s 162 8.156253 6 C pz
198 -8.123639 8 C s 43 -6.636630 2 C s
159 -6.406539 6 C s 161 -4.483471 6 C py
324 -4.430555 14 H s 178 -4.040055 7 H s
256 4.058066 10 O s 103 -4.009611 4 C py
Vector 92 Occ=0.000000D+00 E= 3.287259D-01
MO Center= -2.8D-01, 1.9D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.085288 4 C s 43 -20.553756 2 C s
159 -12.273509 6 C s 162 10.672332 6 C pz
160 -9.182238 6 C px 198 7.319446 8 C s
303 6.984437 12 H s 131 5.496215 5 C px
14 -4.612897 1 O s 256 4.610002 10 O s
Vector 93 Occ=0.000000D+00 E= 3.313085D-01
MO Center= -1.3D-01, 1.1D+00, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.989610 4 C s 43 -16.664982 2 C s
159 -8.312655 6 C s 104 4.898332 4 C pz
103 -4.739573 4 C py 130 4.575568 5 C s
178 4.497342 7 H s 46 4.413814 2 C pz
256 -4.247556 10 O s 39 -3.926564 2 C s
Vector 94 Occ=0.000000D+00 E= 3.410585D-01
MO Center= -8.6D-01, -5.3D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.287535 8 C s 43 -8.448425 2 C s
103 7.968064 4 C py 161 7.858724 6 C py
102 -7.086265 4 C px 314 -6.365686 13 H s
101 -6.309252 4 C s 160 -5.010700 6 C px
131 -4.420680 5 C px 201 4.181493 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.426645D-01
MO Center= -7.9D-01, -2.5D-01, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.489160 4 C s 198 18.274111 8 C s
159 -17.809631 6 C s 130 -10.805397 5 C s
160 7.147867 6 C px 285 -6.099914 11 N s
161 6.049214 6 C py 102 3.967544 4 C px
256 -3.836969 10 O s 103 3.606448 4 C py
Vector 96 Occ=0.000000D+00 E= 3.567250D-01
MO Center= -8.8D-01, 9.6D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.075577 11 N s 101 6.191116 4 C s
43 6.120510 2 C s 178 6.044412 7 H s
162 -5.569710 6 C pz 46 -5.235274 2 C pz
160 -5.084810 6 C px 131 4.891447 5 C px
102 4.752934 4 C px 227 -4.339943 9 O s
Vector 97 Occ=0.000000D+00 E= 3.654462D-01
MO Center= -8.4D-01, 5.4D-01, 9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.057857 2 C s 285 13.604513 11 N s
101 -11.878839 4 C s 160 -5.827080 6 C px
130 -5.773155 5 C s 104 -5.125903 4 C pz
103 4.393651 4 C py 303 4.192247 12 H s
72 -3.681695 3 O s 353 -3.550531 17 H s
Vector 98 Occ=0.000000D+00 E= 3.779241D-01
MO Center= -1.4D-01, 7.1D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.979415 5 C s 198 -26.937077 8 C s
159 23.264764 6 C s 43 -19.795413 2 C s
101 18.332835 4 C s 161 -9.531911 6 C py
285 -7.374959 11 N s 178 -7.006984 7 H s
46 6.919105 2 C pz 177 -6.593997 7 H s
Vector 99 Occ=0.000000D+00 E= 3.838051D-01
MO Center= -2.9D-01, 1.2D+00, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.892904 2 C s 130 -10.932751 5 C s
159 -10.552798 6 C s 72 -7.098513 3 O s
285 -5.784596 11 N s 102 5.493832 4 C px
131 5.209590 5 C px 198 4.716345 8 C s
324 4.374375 14 H s 46 -4.346563 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.938528D-01
MO Center= 6.3D-01, -5.9D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.435287 4 C s 159 -24.961046 6 C s
256 14.585088 10 O s 198 -14.281256 8 C s
131 12.718949 5 C px 102 10.668351 4 C px
285 10.555313 11 N s 162 8.773100 6 C pz
130 -8.140301 5 C s 132 -7.909105 5 C py
Vector 101 Occ=0.000000D+00 E= 4.032432D-01
MO Center= -5.1D-01, -6.4D-01, -9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.316860 4 C s 159 -18.269819 6 C s
130 -11.496194 5 C s 285 10.963863 11 N s
162 9.233601 6 C pz 256 8.527382 10 O s
131 7.192271 5 C px 43 -7.154718 2 C s
132 -7.019390 5 C py 353 -5.765397 17 H s
Vector 102 Occ=0.000000D+00 E= 4.132270D-01
MO Center= -6.6D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.375755 4 C s 159 -20.150417 6 C s
198 -14.993778 8 C s 285 13.990642 11 N s
131 11.304831 5 C px 43 10.655744 2 C s
14 -10.213051 1 O s 102 10.074407 4 C px
161 -8.794745 6 C py 130 -7.490235 5 C s
Vector 103 Occ=0.000000D+00 E= 4.230481D-01
MO Center= -3.6D-01, -2.0D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.948054 4 C s 43 24.501439 2 C s
14 -13.918374 1 O s 159 9.006409 6 C s
303 8.521027 12 H s 39 7.396627 2 C s
285 -5.459815 11 N s 227 -5.387513 9 O s
198 4.344017 8 C s 45 -4.140778 2 C py
Vector 104 Occ=0.000000D+00 E= 4.348936D-01
MO Center= -2.4D-01, 3.0D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.601878 4 C s 159 -11.881760 6 C s
14 -6.275520 1 O s 102 5.392711 4 C px
130 -5.368468 5 C s 131 4.913619 5 C px
126 -4.643298 5 C s 132 -4.636821 5 C py
285 4.558106 11 N s 160 -2.628975 6 C px
Vector 105 Occ=0.000000D+00 E= 4.507459D-01
MO Center= 2.3D-01, -5.6D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.555656 4 C s 285 8.838991 11 N s
256 -5.889620 10 O s 162 5.250025 6 C pz
39 4.951075 2 C s 160 -4.810183 6 C px
303 -4.363646 12 H s 159 -4.108388 6 C s
199 4.039574 8 C px 43 -3.824326 2 C s
Vector 106 Occ=0.000000D+00 E= 4.653985D-01
MO Center= -5.0D-01, 5.1D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.064252 2 C s 14 -7.932730 1 O s
285 -7.075112 11 N s 198 -6.830886 8 C s
101 -6.257687 4 C s 39 5.991016 2 C s
103 5.950624 4 C py 227 5.240350 9 O s
132 -5.047518 5 C py 160 4.771887 6 C px
Vector 107 Occ=0.000000D+00 E= 4.691227D-01
MO Center= -1.7D-01, 3.5D-01, -3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.253178 8 C s 159 -23.723992 6 C s
130 -20.806924 5 C s 101 15.225386 4 C s
97 10.407008 4 C s 200 7.683758 8 C py
131 6.883870 5 C px 43 6.445021 2 C s
161 6.417042 6 C py 227 -6.312946 9 O s
Vector 108 Occ=0.000000D+00 E= 4.769490D-01
MO Center= 9.2D-01, 1.5D-01, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.725923 8 C s 101 -6.136993 4 C s
256 -6.085611 10 O s 194 5.648397 8 C s
285 -5.137761 11 N s 155 4.687351 6 C s
126 4.632254 5 C s 161 4.367492 6 C py
200 4.268419 8 C py 227 -4.205368 9 O s
Vector 109 Occ=0.000000D+00 E= 4.957665D-01
MO Center= -8.9D-01, 9.7D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.751654 3 O s 39 -5.714149 2 C s
43 -5.639951 2 C s 101 -4.711161 4 C s
103 4.647998 4 C py 133 -4.176683 5 C pz
155 4.185626 6 C s 41 -3.473182 2 C py
159 3.182203 6 C s 323 3.138867 14 H s
Vector 110 Occ=0.000000D+00 E= 5.034439D-01
MO Center= 2.6D-03, 9.8D-01, -4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.710647 2 C s 155 9.794696 6 C s
194 -7.189473 8 C s 39 5.927082 2 C s
133 -5.841441 5 C pz 14 -5.383691 1 O s
344 -4.394517 16 H s 72 -3.692002 3 O s
285 -3.436555 11 N s 162 3.357338 6 C pz
center of mass
--------------
x = -0.04811548 y = -0.02633524 z = 0.03683020
moments of inertia (a.u.)
------------------
1483.338213972285 519.112483103795 421.010329688733
519.112483103795 1524.682554682227 -319.386683793120
421.010329688733 -319.386683793120 2192.920973393612
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.115042 -0.082077 -0.082077 2.279196
1 0 1 0 0.133784 -0.440313 -0.440313 1.014410
1 0 0 1 -1.020846 -0.100573 -0.100573 -0.819701
2 2 0 0 -40.158949 -327.202422 -327.202422 614.245896
2 1 1 0 3.779835 133.375832 133.375832 -262.971829
2 1 0 1 5.478398 108.994427 108.994427 -212.510457
2 0 2 0 -54.087365 -307.083257 -307.083257 560.079148
2 0 1 1 -6.625465 -79.379541 -79.379541 152.133618
2 0 0 2 -46.725351 -134.709030 -134.709030 222.692710
Line search:
step= 1.00 grad=-1.0D-05 hess= 2.7D-06 energy= -551.617334 mode=downhill
new step= 1.86 predicted energy= -551.617336
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.71166136 0.13216321 1.45840550
2 C 6.0000 -1.52377064 1.25106111 0.74976024
3 O 8.0000 -1.66199932 2.33232899 1.24587253
4 C 6.0000 -1.07825687 1.06409745 -0.69133796
5 C 6.0000 0.45050410 1.00788932 -0.78620296
6 C 6.0000 1.12858948 -0.10855193 0.02388014
7 H 1.0000 0.87842409 0.01127146 1.07939738
8 C 6.0000 0.56906987 -1.46646903 -0.40464160
9 O 8.0000 -0.53586062 -1.84102282 -0.09530773
10 O 8.0000 1.36816729 -2.18769056 -1.16914245
11 N 7.0000 2.57279902 -0.08500798 -0.21491364
12 H 1.0000 -1.47536831 -0.65558870 0.93240715
13 H 1.0000 -1.42571728 1.93075490 -1.24732651
14 H 1.0000 -1.52635642 0.17073246 -1.12171939
15 H 1.0000 0.85612751 1.95592688 -0.42897910
16 H 1.0000 0.74151026 0.89873917 -1.83340761
17 H 1.0000 2.20849966 -1.68941355 -1.22205114
18 H 1.0000 3.09733057 -0.28304305 0.62689070
19 H 1.0000 2.87473948 0.81646151 -0.55990321
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 572.9571826763
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.2388836638 1.0113382497 -0.7780329955
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.09423E-06
Largest S eigenvalue : 6.09423E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.09D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 618.1
Time prior to 1st pass: 618.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6173289869 -1.12D+03 3.84D-05 4.83D-05 624.0
d= 0,ls=0.0,diis 2 -551.6173365864 -7.60D-06 5.75D-06 1.60D-06 629.9
d= 0,ls=0.0,diis 3 -551.6173369184 -3.32D-07 2.16D-06 5.37D-07 635.8
Total DFT energy = -551.617336918366
One electron energy = -1889.042058896938
Coulomb energy = 836.134083762634
Exchange-Corr. energy = -71.666544460369
Nuclear repulsion energy = 572.957182676308
Numeric. integr. density = 78.000051987091
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.057005D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566409 4 C s 89 0.453239 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263767D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397288 10 O s 219 0.250774 9 O s
252 0.245444 10 O s 190 0.228597 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226511D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389534 1 O s 64 0.264220 3 O s
10 0.234298 1 O s 35 0.233434 2 C s
68 0.155470 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174802D+00
MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403770 9 O s 248 -0.307567 10 O s
223 0.298133 9 O s 252 -0.200758 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138875D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394333 3 O s 6 -0.331043 1 O s
68 0.270708 3 O s 10 -0.214742 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053047D+00
MO Center= 2.1D+00, -1.4D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419365 11 N s 281 0.227053 11 N s
151 0.223037 6 C s
Vector 16 Occ=2.000000D+00 E=-9.239490D-01
MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304813 5 C s 93 0.265841 4 C s
277 -0.174278 11 N s
Vector 17 Occ=2.000000D+00 E=-8.338388D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.289066 6 C s 93 -0.262437 4 C s
190 0.162020 8 C s 277 -0.162475 11 N s
Vector 18 Occ=2.000000D+00 E=-7.590277D-01
MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299064 5 C s 190 -0.201221 8 C s
93 -0.168928 4 C s 35 -0.163612 2 C s
Vector 19 Occ=2.000000D+00 E=-7.215164D-01
MO Center= 9.3D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.261010 10 O px 190 -0.194575 8 C s
245 0.175626 10 O px 253 0.165955 10 O px
155 0.152206 6 C s
Vector 20 Occ=2.000000D+00 E=-6.953315D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284626 1 O py 35 0.250791 2 C s
4 0.191479 1 O py 12 0.175656 1 O py
Vector 21 Occ=2.000000D+00 E=-6.438553D-01
MO Center= 6.9D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.155040 8 C s
Vector 22 Occ=2.000000D+00 E=-6.236874D-01
MO Center= 1.4D+00, 8.4D-02, -4.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170183 11 N pz 362 0.160640 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027598D-01
MO Center= 8.5D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183323 11 N px 152 0.168764 6 C px
Vector 24 Occ=2.000000D+00 E=-5.912505D-01
MO Center= -2.9D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.168847 2 C s
Vector 25 Occ=2.000000D+00 E=-5.770396D-01
MO Center= 1.6D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202309 9 O px 101 0.152959 4 C s
224 0.151636 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534549D-01
MO Center= 4.1D-01, -6.8D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176476 10 O pz 191 0.169549 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421702D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.252741 4 C s 9 -0.187451 1 O pz
43 -0.157493 2 C s 159 -0.155677 6 C s
66 0.154399 3 O py
Vector 28 Occ=2.000000D+00 E=-5.324539D-01
MO Center= -5.6D-01, 7.4D-01, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.216429 4 C s 159 -0.164502 6 C s
36 -0.160918 2 C px
Vector 29 Occ=2.000000D+00 E=-5.217352D-01
MO Center= -2.8D-01, 5.4D-01, 4.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171341 10 O py
Vector 30 Occ=2.000000D+00 E=-4.937987D-01
MO Center= -2.4D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.165110 5 C s
Vector 31 Occ=2.000000D+00 E=-4.786417D-01
MO Center= -1.8D-01, 7.9D-03, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.249500 6 C s 130 0.246249 5 C s
198 -0.222538 8 C s 250 0.173995 10 O py
Vector 32 Occ=2.000000D+00 E=-4.637471D-01
MO Center= 1.1D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169443 8 C s
Vector 33 Occ=2.000000D+00 E=-4.489913D-01
MO Center= -1.3D-01, 5.2D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.215362 5 C px 94 0.203904 4 C px
127 -0.178513 5 C px
Vector 34 Occ=2.000000D+00 E=-4.301184D-01
MO Center= -7.5D-01, 6.9D-01, 4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203407 1 O pz 13 0.164017 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.174784D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.349076 4 C s 159 -0.314808 6 C s
222 -0.253619 9 O pz 226 -0.228561 9 O pz
251 0.228435 10 O pz 255 0.214068 10 O pz
130 -0.200369 5 C s 218 -0.169743 9 O pz
247 0.152611 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.010819D-01
MO Center= 1.2D+00, -6.3D-01, -2.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.197239 9 O py 280 0.192284 11 N pz
225 0.190076 9 O py 284 0.187079 11 N pz
283 0.174261 11 N py 279 0.164763 11 N py
281 -0.151688 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882737D-01
MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286675 3 O px 7 0.263137 1 O px
11 0.258053 1 O px 69 -0.251290 3 O px
61 -0.191622 3 O px 3 0.176993 1 O px
Vector 38 Occ=2.000000D+00 E=-3.616144D-01
MO Center= 8.9D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222527 9 O py 225 0.220141 9 O py
281 0.178567 11 N s 155 0.171498 6 C s
283 -0.171138 11 N py 279 -0.170133 11 N py
280 -0.154066 11 N pz 284 -0.153723 11 N pz
217 0.152042 9 O py
Vector 39 Occ=2.000000D+00 E=-3.475679D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.452317 4 C s 67 -0.342678 3 O pz
71 -0.315760 3 O pz 159 -0.280001 6 C s
63 -0.232923 3 O pz 43 -0.196572 2 C s
Vector 40 Occ=0.000000D+00 E=-2.288165D-02
MO Center= 3.3D+00, 4.8D-01, -3.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.833505 2 C s 159 1.711476 6 C s
160 1.388520 6 C px 364 -1.180495 18 H s
130 1.165641 5 C s 374 -1.045210 19 H s
198 0.855184 8 C s 344 -0.792525 16 H s
334 -0.720729 15 H s 101 -0.641706 4 C s
Vector 41 Occ=0.000000D+00 E=-3.466170D-03
MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.458690 4 C s 344 -2.306926 16 H s
198 2.039620 8 C s 314 -1.625037 13 H s
159 -1.371165 6 C s 364 1.229217 18 H s
178 1.166020 7 H s 133 -0.856921 5 C pz
161 0.793351 6 C py 131 0.611545 5 C px
Vector 42 Occ=0.000000D+00 E= 6.024536D-03
MO Center= 1.5D+00, 1.3D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.284028 8 C s 334 2.369094 15 H s
130 -1.769593 5 C s 161 1.773046 6 C py
43 -1.614030 2 C s 354 -1.501863 17 H s
178 1.431078 7 H s 159 -1.411068 6 C s
131 -1.362479 5 C px 133 -1.328088 5 C pz
Vector 43 Occ=0.000000D+00 E= 7.684909D-03
MO Center= 6.9D-01, 1.3D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.693079 8 C s 178 -2.706637 7 H s
374 1.973390 19 H s 130 -1.593278 5 C s
162 1.549194 6 C pz 43 1.539986 2 C s
200 1.319315 8 C py 324 -1.271297 14 H s
159 -1.199870 6 C s 161 1.062871 6 C py
Vector 44 Occ=0.000000D+00 E= 1.948125D-02
MO Center= 6.6D-01, -8.2D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.008671 4 C s 354 2.056957 17 H s
314 -1.917529 13 H s 198 -1.281686 8 C s
199 -1.044022 8 C px 159 -1.001252 6 C s
103 0.829406 4 C py 324 -0.798376 14 H s
43 0.735001 2 C s 132 -0.694322 5 C py
Vector 45 Occ=0.000000D+00 E= 3.256703D-02
MO Center= -4.8D-01, 2.6D-03, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.022738 6 C s 101 8.384936 4 C s
130 -6.072892 5 C s 198 5.547634 8 C s
324 -3.805200 14 H s 344 3.719612 16 H s
103 -2.630099 4 C py 131 2.517933 5 C px
102 2.342098 4 C px 374 -2.351638 19 H s
Vector 46 Occ=0.000000D+00 E= 3.343249D-02
MO Center= 1.1D+00, 2.9D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.762445 4 C s 178 3.662791 7 H s
314 -3.297157 13 H s 160 3.064543 6 C px
159 -2.856625 6 C s 43 -2.563807 2 C s
364 -2.432712 18 H s 344 2.247056 16 H s
133 1.654036 5 C pz 161 -1.419400 6 C py
Vector 47 Occ=0.000000D+00 E= 3.594905D-02
MO Center= 8.5D-01, 4.4D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.095040 4 C s 198 -5.560580 8 C s
43 -3.826137 2 C s 314 3.499968 13 H s
334 3.142528 15 H s 324 -2.882507 14 H s
103 -2.640068 4 C py 130 2.380134 5 C s
344 -2.370271 16 H s 354 2.325225 17 H s
Vector 48 Occ=0.000000D+00 E= 4.659417D-02
MO Center= 3.3D-02, 1.0D-01, 8.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.376211 2 C s 198 5.809218 8 C s
130 -5.361319 5 C s 334 5.100596 15 H s
324 4.614944 14 H s 101 -4.267736 4 C s
103 3.427368 4 C py 344 -3.131906 16 H s
314 -2.894508 13 H s 132 -2.830515 5 C py
Vector 49 Occ=0.000000D+00 E= 4.975135D-02
MO Center= -7.7D-01, 4.9D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.544491 4 C s 178 -3.960637 7 H s
131 3.262975 5 C px 162 2.921964 6 C pz
344 -2.898347 16 H s 132 -2.733223 5 C py
334 2.246939 15 H s 102 1.935066 4 C px
198 -1.836262 8 C s 304 1.724589 12 H s
Vector 50 Occ=0.000000D+00 E= 5.510760D-02
MO Center= -2.1D-01, 4.8D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.359636 2 C s 198 -4.243439 8 C s
285 3.536613 11 N s 160 -3.025174 6 C px
334 3.017035 15 H s 178 -2.670165 7 H s
131 2.552668 5 C px 200 -2.554679 8 C py
161 -2.448514 6 C py 132 -2.240794 5 C py
Vector 51 Occ=0.000000D+00 E= 6.703848D-02
MO Center= 8.8D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.979407 2 C s 198 -5.614364 8 C s
178 4.389045 7 H s 101 -4.122997 4 C s
159 3.696084 6 C s 314 3.260367 13 H s
130 3.236873 5 C s 364 -3.135574 18 H s
161 -3.108314 6 C py 334 -2.839662 15 H s
Vector 52 Occ=0.000000D+00 E= 7.899525D-02
MO Center= 6.6D-01, -1.8D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.610202 11 N s 101 -4.897386 4 C s
131 -3.795567 5 C px 160 -3.566231 6 C px
178 3.229619 7 H s 324 -2.849454 14 H s
198 -2.513447 8 C s 374 2.260458 19 H s
130 -2.113050 5 C s 200 -1.992979 8 C py
Vector 53 Occ=0.000000D+00 E= 8.285299D-02
MO Center= -1.1D+00, 3.0D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.154645 4 C s 43 -10.814159 2 C s
130 4.151914 5 C s 46 3.399603 2 C pz
104 3.322978 4 C pz 162 3.287563 6 C pz
200 -3.253776 8 C py 45 3.132630 2 C py
160 -2.919609 6 C px 198 -2.699535 8 C s
Vector 54 Occ=0.000000D+00 E= 9.061302D-02
MO Center= 2.4D-02, -1.6D-01, -6.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.480056 4 C s 159 -8.123239 6 C s
160 -7.388338 6 C px 43 -7.348517 2 C s
285 6.027193 11 N s 324 3.729409 14 H s
178 3.658854 7 H s 130 -3.217946 5 C s
314 -2.823061 13 H s 46 2.740658 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.497086D-02
MO Center= 1.6D-01, -2.6D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.735471 8 C s 43 9.726739 2 C s
130 -7.799073 5 C s 161 7.682791 6 C py
101 -7.516359 4 C s 104 -5.470839 4 C pz
200 3.667225 8 C py 285 -3.070254 11 N s
324 -2.992624 14 H s 199 2.973497 8 C px
Vector 56 Occ=0.000000D+00 E= 9.910719D-02
MO Center= -3.7D-02, 2.6D-01, 9.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.193474 4 C s 159 -6.211659 6 C s
43 4.301371 2 C s 130 -3.833937 5 C s
161 -3.788198 6 C py 102 3.144029 4 C px
131 2.992602 5 C px 200 2.768973 8 C py
72 -2.680995 3 O s 160 1.804357 6 C px
Vector 57 Occ=0.000000D+00 E= 1.040729D-01
MO Center= -5.3D-01, 2.1D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.599300 4 C s 159 -9.000011 6 C s
131 8.109692 5 C px 162 5.242521 6 C pz
102 4.498430 4 C px 43 -3.771288 2 C s
201 -3.522973 8 C pz 161 -3.471232 6 C py
46 3.192769 2 C pz 178 -2.469546 7 H s
Vector 58 Occ=0.000000D+00 E= 1.094590D-01
MO Center= 5.8D-01, 2.0D-01, -9.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.864282 6 C s 130 15.572459 5 C s
198 -13.881128 8 C s 101 -12.054600 4 C s
160 8.085588 6 C px 285 -7.179866 11 N s
162 -5.441054 6 C pz 199 -5.134752 8 C px
102 -4.782462 4 C px 131 -4.190463 5 C px
Vector 59 Occ=0.000000D+00 E= 1.183192D-01
MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.052727 8 C s 43 11.073317 2 C s
161 4.513582 6 C py 314 -4.227368 13 H s
101 -3.967019 4 C s 132 3.880484 5 C py
344 -3.715489 16 H s 133 -3.667640 5 C pz
334 -3.628844 15 H s 200 3.224945 8 C py
Vector 60 Occ=0.000000D+00 E= 1.228566D-01
MO Center= 8.6D-01, 3.3D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.771617 4 C s 159 -15.583228 6 C s
131 8.686982 5 C px 130 -7.415193 5 C s
178 7.403444 7 H s 43 -4.292186 2 C s
162 -3.573764 6 C pz 102 3.420042 4 C px
304 2.582016 12 H s 133 2.359270 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.306494D-01
MO Center= 5.3D-01, 2.2D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.743479 8 C s 43 17.524336 2 C s
104 -8.686366 4 C pz 161 -8.340591 6 C py
159 7.812912 6 C s 131 6.949002 5 C px
101 -6.650327 4 C s 130 5.711066 5 C s
178 -5.457295 7 H s 133 5.053446 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354705D-01
MO Center= -6.1D-01, 9.3D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.044919 8 C s 130 -8.553495 5 C s
178 7.115175 7 H s 159 -6.039141 6 C s
132 5.858635 5 C py 161 5.747760 6 C py
101 -5.352168 4 C s 334 -4.997626 15 H s
102 4.234294 4 C px 43 3.996956 2 C s
Vector 63 Occ=0.000000D+00 E= 1.399721D-01
MO Center= 6.1D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.051895 8 C s 159 24.976877 6 C s
130 19.905658 5 C s 101 -18.225601 4 C s
161 -11.174138 6 C py 162 -9.531932 6 C pz
131 -8.481890 5 C px 285 -7.306198 11 N s
133 7.145889 5 C pz 102 -6.755909 4 C px
Vector 64 Occ=0.000000D+00 E= 1.438299D-01
MO Center= 3.7D-02, 1.0D-01, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.186372 8 C s 101 21.516007 4 C s
159 -17.411357 6 C s 43 -16.520199 2 C s
130 -11.353401 5 C s 161 7.831330 6 C py
46 6.684574 2 C pz 200 6.618031 8 C py
104 5.325439 4 C pz 344 5.208071 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476864D-01
MO Center= -3.6D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.123392 14 H s 101 -7.553327 4 C s
103 7.558070 4 C py 130 -6.608413 5 C s
43 4.361327 2 C s 199 4.226418 8 C px
198 4.174635 8 C s 314 -4.075181 13 H s
344 4.085765 16 H s 159 -3.513730 6 C s
Vector 66 Occ=0.000000D+00 E= 1.511001D-01
MO Center= 9.6D-01, 9.1D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.688785 4 C s 162 7.662315 6 C pz
178 -7.663462 7 H s 43 -7.092362 2 C s
103 6.773134 4 C py 132 -6.753055 5 C py
324 5.761353 14 H s 160 5.484603 6 C px
133 -5.246128 5 C pz 285 -5.181053 11 N s
Vector 67 Occ=0.000000D+00 E= 1.615335D-01
MO Center= 6.4D-02, 1.4D-01, -9.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.339192 4 C s 198 8.137860 8 C s
344 7.329530 16 H s 324 -6.767735 14 H s
132 6.435635 5 C py 159 -5.977790 6 C s
160 5.752153 6 C px 133 5.108620 5 C pz
334 -4.912230 15 H s 103 -3.691943 4 C py
Vector 68 Occ=0.000000D+00 E= 1.643027D-01
MO Center= -3.4D-02, 4.0D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.685071 2 C s 198 -15.506812 8 C s
102 11.669684 4 C px 161 -8.508255 6 C py
160 7.989250 6 C px 46 -6.720860 2 C pz
159 -6.622854 6 C s 131 6.510814 5 C px
314 5.350208 13 H s 133 5.278611 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.684821D-01
MO Center= 1.2D+00, -4.3D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.047695 4 C s 159 -20.685113 6 C s
43 -11.873013 2 C s 131 9.173161 5 C px
102 7.529542 4 C px 161 -6.673126 6 C py
198 -6.141470 8 C s 133 4.721012 5 C pz
132 -4.082139 5 C py 104 4.010901 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.731739D-01
MO Center= 6.9D-02, 9.0D-01, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.339885 2 C s 130 -23.637777 5 C s
159 -19.200610 6 C s 198 14.095712 8 C s
131 8.450365 5 C px 102 8.262533 4 C px
334 6.881658 15 H s 132 -6.237148 5 C py
103 5.697347 4 C py 46 -5.668075 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.804312D-01
MO Center= 9.0D-01, 1.2D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.314916 4 C s 43 -20.883619 2 C s
159 -9.658027 6 C s 132 -8.931365 5 C py
104 8.644808 4 C pz 103 6.885179 4 C py
162 5.111121 6 C pz 334 5.027258 15 H s
46 4.982336 2 C pz 133 -4.380844 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.986452D-01
MO Center= 1.9D+00, 6.5D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.693402 4 C s 159 -24.232357 6 C s
131 14.513014 5 C px 130 -10.547509 5 C s
102 9.829651 4 C px 178 5.624491 7 H s
132 -4.364903 5 C py 198 4.107975 8 C s
133 3.534256 5 C pz 43 -3.445748 2 C s
Vector 73 Occ=0.000000D+00 E= 2.032258D-01
MO Center= 1.1D+00, 5.2D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.454090 4 C s 159 -33.167799 6 C s
130 -18.803350 5 C s 198 18.408829 8 C s
131 16.201503 5 C px 162 11.896644 6 C pz
43 -9.654348 2 C s 102 9.527202 4 C px
285 6.980872 11 N s 178 -6.138016 7 H s
Vector 74 Occ=0.000000D+00 E= 2.127287D-01
MO Center= 1.1D+00, 2.2D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.938422 4 C s 43 -28.270240 2 C s
198 -26.972166 8 C s 130 12.981481 5 C s
161 -10.795563 6 C py 132 -9.905157 5 C py
162 9.477024 6 C pz 104 8.745185 4 C pz
285 8.585109 11 N s 131 7.220799 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186743D-01
MO Center= 1.0D+00, -2.7D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.286347 8 C s 101 13.421631 4 C s
285 -9.362347 11 N s 160 7.771149 6 C px
178 -7.264369 7 H s 162 7.218810 6 C pz
155 6.147085 6 C s 200 5.472431 8 C py
159 -5.151336 6 C s 43 -5.064017 2 C s
Vector 76 Occ=0.000000D+00 E= 2.269333D-01
MO Center= 4.0D-01, 5.0D-02, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.004781 2 C s 198 -7.813735 8 C s
161 -7.072528 6 C py 162 -4.889195 6 C pz
159 -4.829229 6 C s 285 4.238885 11 N s
304 -4.162182 12 H s 14 -4.140950 1 O s
199 -4.137678 8 C px 324 3.874496 14 H s
Vector 77 Occ=0.000000D+00 E= 2.343279D-01
MO Center= -3.1D-01, -6.2D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.158970 8 C s 130 -10.964474 5 C s
159 -9.176152 6 C s 161 7.177662 6 C py
43 6.043386 2 C s 133 -4.813181 5 C pz
194 -3.628780 8 C s 160 3.256104 6 C px
200 3.131600 8 C py 126 2.595709 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420631D-01
MO Center= -1.4D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.087592 4 C s 43 -12.261765 2 C s
198 -10.285493 8 C s 104 7.938997 4 C pz
130 7.624265 5 C s 132 -6.938993 5 C py
133 -6.286372 5 C pz 334 4.589051 15 H s
343 -3.824453 16 H s 344 -3.840720 16 H s
Vector 79 Occ=0.000000D+00 E= 2.456687D-01
MO Center= -3.9D-01, -7.4D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.246036 4 C s 43 10.665109 2 C s
159 5.577847 6 C s 39 5.158665 2 C s
194 -4.582264 8 C s 14 -4.400553 1 O s
285 4.294946 11 N s 198 -3.679038 8 C s
131 -3.075723 5 C px 227 2.933104 9 O s
Vector 80 Occ=0.000000D+00 E= 2.544395D-01
MO Center= -4.2D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.781127 2 C s 198 -14.092301 8 C s
161 -8.800458 6 C py 101 -7.709115 4 C s
285 5.533861 11 N s 104 -5.122095 4 C pz
133 4.679462 5 C pz 103 -4.357321 4 C py
46 -4.288482 2 C pz 131 4.161922 5 C px
Vector 81 Occ=0.000000D+00 E= 2.625964D-01
MO Center= -9.3D-03, 9.3D-01, 7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.954119 2 C s 101 -18.832253 4 C s
104 -9.761931 4 C pz 131 8.185224 5 C px
46 -7.215800 2 C pz 344 -6.556835 16 H s
44 5.894762 2 C px 14 -5.488502 1 O s
133 -5.252723 5 C pz 178 -4.976718 7 H s
Vector 82 Occ=0.000000D+00 E= 2.657399D-01
MO Center= 3.3D-01, 5.0D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.694542 6 C s 130 17.534861 5 C s
198 -11.490346 8 C s 285 -8.807960 11 N s
43 -8.549154 2 C s 101 -8.446792 4 C s
103 7.276919 4 C py 102 -6.808281 4 C px
131 -5.396246 5 C px 126 -5.282861 5 C s
Vector 83 Occ=0.000000D+00 E= 2.723697D-01
MO Center= 9.1D-01, -7.5D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.359960 6 C s 285 9.801455 11 N s
101 9.458668 4 C s 178 6.216908 7 H s
130 -5.910556 5 C s 160 -5.291820 6 C px
131 5.061878 5 C px 132 4.029137 5 C py
133 3.993779 5 C pz 198 -3.725195 8 C s
Vector 84 Occ=0.000000D+00 E= 2.834611D-01
MO Center= 2.5D-01, -6.9D-01, 9.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.346319 4 C s 159 -24.080095 6 C s
43 -19.116517 2 C s 198 14.880198 8 C s
130 -11.193518 5 C s 162 8.648453 6 C pz
104 8.528303 4 C pz 161 8.154987 6 C py
131 6.614204 5 C px 285 6.442343 11 N s
Vector 85 Occ=0.000000D+00 E= 2.916368D-01
MO Center= 3.1D-01, -2.6D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.294704 8 C s 159 -24.042398 6 C s
130 -19.975738 5 C s 101 19.583557 4 C s
285 13.586637 11 N s 162 12.140053 6 C pz
160 -9.964699 6 C px 43 -8.213337 2 C s
161 7.993017 6 C py 178 -7.609245 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948747D-01
MO Center= -3.2D-01, 4.7D-02, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.595666 4 C s 159 -32.979176 6 C s
198 22.423738 8 C s 130 -19.126003 5 C s
43 -10.945966 2 C s 131 6.629303 5 C px
285 6.381437 11 N s 200 6.287546 8 C py
102 5.550214 4 C px 161 4.537407 6 C py
Vector 87 Occ=0.000000D+00 E= 3.009459D-01
MO Center= -1.7D-01, -4.5D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.718083 4 C s 43 -12.920039 2 C s
160 -8.734971 6 C px 285 8.145982 11 N s
103 7.123095 4 C py 159 -6.722330 6 C s
324 5.829874 14 H s 162 5.636288 6 C pz
132 -5.547302 5 C py 131 5.386369 5 C px
Vector 88 Occ=0.000000D+00 E= 3.070593D-01
MO Center= 5.0D-01, -1.1D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.053947 11 N s 131 -4.161534 5 C px
101 -4.132549 4 C s 200 -4.024080 8 C py
353 -3.754082 17 H s 43 3.651239 2 C s
198 -3.606018 8 C s 363 -3.365993 18 H s
103 -2.938960 4 C py 159 2.482726 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111473D-01
MO Center= -3.3D-01, -5.9D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.303959 4 C s 159 -12.961582 6 C s
198 11.643860 8 C s 43 -7.438144 2 C s
160 6.483051 6 C px 161 6.182310 6 C py
103 -6.002494 4 C py 130 -5.791488 5 C s
285 -5.597747 11 N s 303 5.329759 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159439D-01
MO Center= -1.0D+00, -1.6D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.633406 4 C s 43 -9.143172 2 C s
159 -8.761970 6 C s 160 7.525257 6 C px
198 4.527185 8 C s 130 -4.474063 5 C s
14 3.922011 1 O s 324 -3.770786 14 H s
39 -3.712571 2 C s 304 3.669599 12 H s
Vector 91 Occ=0.000000D+00 E= 3.225627D-01
MO Center= -2.5D-01, -3.4D-01, -9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.222950 4 C s 162 8.210250 6 C pz
198 -8.113669 8 C s 43 -6.761761 2 C s
159 -6.517681 6 C s 161 -4.483826 6 C py
324 -4.430569 14 H s 256 4.073766 10 O s
178 -4.049479 7 H s 103 -3.998361 4 C py
Vector 92 Occ=0.000000D+00 E= 3.286906D-01
MO Center= -2.8D-01, 1.9D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.358872 4 C s 43 -20.738122 2 C s
159 -12.360823 6 C s 162 10.635089 6 C pz
160 -9.239858 6 C px 198 7.368435 8 C s
303 7.004757 12 H s 131 5.532566 5 C px
14 -4.636494 1 O s 256 4.559135 10 O s
Vector 93 Occ=0.000000D+00 E= 3.313568D-01
MO Center= -1.3D-01, 1.1D+00, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.709416 4 C s 43 -16.422651 2 C s
159 -8.239667 6 C s 104 4.850353 4 C pz
103 -4.748344 4 C py 130 4.567325 5 C s
178 4.584117 7 H s 46 4.385048 2 C pz
256 -4.298838 10 O s 39 -3.965358 2 C s
Vector 94 Occ=0.000000D+00 E= 3.410285D-01
MO Center= -8.5D-01, -5.4D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.448670 8 C s 43 -8.334608 2 C s
103 7.985499 4 C py 161 7.890229 6 C py
102 -7.007889 4 C px 314 -6.379701 13 H s
101 -6.131642 4 C s 160 -4.869918 6 C px
131 -4.410340 5 C px 201 4.213629 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.426842D-01
MO Center= -7.9D-01, -2.4D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.839592 4 C s 198 18.176615 8 C s
159 -17.885863 6 C s 130 -10.728800 5 C s
160 7.208488 6 C px 285 -6.176724 11 N s
161 5.980937 6 C py 102 4.033844 4 C px
256 -3.830524 10 O s 103 3.512926 4 C py
Vector 96 Occ=0.000000D+00 E= 3.567616D-01
MO Center= -8.9D-01, 9.6D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.086187 11 N s 101 6.263157 4 C s
43 6.229195 2 C s 178 6.035226 7 H s
162 -5.551334 6 C pz 46 -5.252852 2 C pz
160 -5.026866 6 C px 131 4.917076 5 C px
102 4.803570 4 C px 227 -4.351367 9 O s
Vector 97 Occ=0.000000D+00 E= 3.655220D-01
MO Center= -8.4D-01, 5.4D-01, 9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.951785 2 C s 285 13.609628 11 N s
101 -11.817836 4 C s 130 -5.836400 5 C s
160 -5.841126 6 C px 104 -5.091462 4 C pz
103 4.380146 4 C py 303 4.195673 12 H s
72 -3.655251 3 O s 353 -3.553841 17 H s
Vector 98 Occ=0.000000D+00 E= 3.779479D-01
MO Center= -1.4D-01, 7.2D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.021214 5 C s 198 -26.848996 8 C s
159 23.396893 6 C s 43 -19.686218 2 C s
101 17.985502 4 C s 161 -9.510137 6 C py
285 -7.425325 11 N s 178 -6.975322 7 H s
46 6.889164 2 C pz 177 -6.586379 7 H s
Vector 99 Occ=0.000000D+00 E= 3.838150D-01
MO Center= -3.0D-01, 1.2D+00, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.048187 2 C s 130 -11.203618 5 C s
159 -10.779822 6 C s 72 -7.114269 3 O s
285 -5.653641 11 N s 102 5.577423 4 C px
131 5.262145 5 C px 198 4.868920 8 C s
46 -4.402122 2 C pz 324 4.388012 14 H s
Vector 100 Occ=0.000000D+00 E= 3.938525D-01
MO Center= 6.4D-01, -5.9D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.516406 4 C s 159 -24.857112 6 C s
256 14.631400 10 O s 198 -14.437754 8 C s
131 12.739250 5 C px 102 10.648018 4 C px
285 10.544390 11 N s 162 8.790510 6 C pz
130 -7.953308 5 C s 132 -7.953036 5 C py
Vector 101 Occ=0.000000D+00 E= 4.033007D-01
MO Center= -5.1D-01, -6.3D-01, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.088065 4 C s 159 -18.057048 6 C s
130 -11.368726 5 C s 285 10.836808 11 N s
162 9.219381 6 C pz 256 8.500315 10 O s
43 -7.305480 2 C s 131 7.082756 5 C px
132 -7.016681 5 C py 353 -5.726768 17 H s
Vector 102 Occ=0.000000D+00 E= 4.132798D-01
MO Center= -7.3D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.568381 4 C s 159 -20.262798 6 C s
198 -15.060991 8 C s 285 14.073441 11 N s
131 11.399429 5 C px 43 10.721436 2 C s
14 -10.250841 1 O s 102 10.136892 4 C px
161 -8.815784 6 C py 130 -7.531708 5 C s
Vector 103 Occ=0.000000D+00 E= 4.229630D-01
MO Center= -3.5D-01, -2.1D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.007701 4 C s 43 24.569351 2 C s
14 -13.918147 1 O s 159 8.996641 6 C s
303 8.523768 12 H s 39 7.394406 2 C s
227 -5.439140 9 O s 285 -5.459895 11 N s
198 4.467234 8 C s 45 -4.153566 2 C py
Vector 104 Occ=0.000000D+00 E= 4.349061D-01
MO Center= -2.5D-01, 3.0D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.767101 4 C s 159 -11.885798 6 C s
14 -6.201403 1 O s 102 5.374153 4 C px
130 -5.295401 5 C s 131 4.918853 5 C px
126 -4.637418 5 C s 132 -4.632152 5 C py
285 4.588181 11 N s 160 -2.663444 6 C px
Vector 105 Occ=0.000000D+00 E= 4.507880D-01
MO Center= 2.3D-01, -5.6D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.643326 4 C s 285 8.901299 11 N s
256 -5.888882 10 O s 162 5.223407 6 C pz
39 4.909894 2 C s 160 -4.829298 6 C px
303 -4.391387 12 H s 159 -4.193679 6 C s
199 4.034692 8 C px 43 -3.937608 2 C s
Vector 106 Occ=0.000000D+00 E= 4.653715D-01
MO Center= -5.0D-01, 5.3D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.976633 2 C s 14 -7.902798 1 O s
198 -7.045176 8 C s 285 -7.004869 11 N s
101 -6.360709 4 C s 39 6.040262 2 C s
103 5.963702 4 C py 227 5.297968 9 O s
132 -5.096821 5 C py 160 4.725855 6 C px
Vector 107 Occ=0.000000D+00 E= 4.691454D-01
MO Center= -1.7D-01, 3.5D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.258979 8 C s 159 -23.717962 6 C s
130 -20.875810 5 C s 101 15.129396 4 C s
97 10.387089 4 C s 200 7.674026 8 C py
131 6.865906 5 C px 43 6.593786 2 C s
161 6.435537 6 C py 227 -6.266744 9 O s
Vector 108 Occ=0.000000D+00 E= 4.769186D-01
MO Center= 9.1D-01, 1.5D-01, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.897231 8 C s 256 -6.130012 10 O s
101 -5.962174 4 C s 194 5.702412 8 C s
285 -5.074830 11 N s 126 4.656470 5 C s
155 4.647966 6 C s 161 4.403215 6 C py
200 4.313001 8 C py 227 -4.246837 9 O s
Vector 109 Occ=0.000000D+00 E= 4.959383D-01
MO Center= -8.9D-01, 9.7D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.792491 3 O s 39 -5.791298 2 C s
43 -5.809077 2 C s 101 -4.661719 4 C s
103 4.652471 4 C py 133 -4.131267 5 C pz
155 4.073743 6 C s 41 -3.463082 2 C py
159 3.185377 6 C s 323 3.158336 14 H s
Vector 110 Occ=0.000000D+00 E= 5.034446D-01
MO Center= 9.5D-03, 9.8D-01, -4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.608917 2 C s 155 9.788152 6 C s
194 -7.187023 8 C s 133 -5.899355 5 C pz
39 5.786596 2 C s 14 -5.341248 1 O s
344 -4.429036 16 H s 72 -3.589396 3 O s
162 3.412489 6 C pz 285 -3.413343 11 N s
center of mass
--------------
x = -0.04870492 y = -0.02638352 z = 0.03744330
moments of inertia (a.u.)
------------------
1482.499570390995 519.525485818945 421.301939721759
519.525485818945 1525.401037344702 -318.875211221691
421.301939721759 -318.875211221691 2193.754149941952
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.117460 -0.060712 -0.060712 2.238884
1 0 1 0 0.133230 -0.439054 -0.439054 1.011338
1 0 0 1 -1.022768 -0.122367 -0.122367 -0.778033
2 2 0 0 -40.162791 -327.518362 -327.518362 614.873933
2 1 1 0 3.782491 133.484999 133.484999 -263.187506
2 1 0 1 5.490136 109.076699 109.076699 -212.663263
2 0 2 0 -54.085556 -306.989257 -306.989257 559.892957
2 0 1 1 -6.621666 -79.250119 -79.250119 151.878572
2 0 0 2 -46.725201 -134.589125 -134.589125 222.453048
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.234571 0.249752 2.755987 -0.000064 0.000181 0.000050
2 C -2.879509 2.364163 1.416841 0.000035 0.000296 -0.000078
3 O -3.140723 4.407463 2.354358 -0.000065 -0.000217 0.000053
4 C -2.037610 2.010853 -1.306439 0.000204 -0.000101 0.000351
5 C 0.851329 1.904635 -1.485708 -0.000020 0.000126 0.000192
6 C 2.132725 -0.205133 0.045127 -0.000248 -0.000268 -0.000644
7 H 1.659981 0.021300 2.039765 0.000036 -0.000284 0.000082
8 C 1.075386 -2.771225 -0.764662 0.000112 0.000357 0.000065
9 O -1.012630 -3.479029 -0.180105 -0.000014 0.000037 0.000133
10 O 2.585461 -4.134136 -2.209359 0.000523 0.000333 -0.000145
11 N 4.861885 -0.160642 -0.406128 -0.000020 -0.000079 0.000445
12 H -2.788042 -1.238883 1.761994 0.000082 -0.000036 -0.000139
13 H -2.694215 3.648598 -2.357105 -0.000022 -0.000118 -0.000176
14 H -2.884395 0.322638 -2.119742 -0.000123 0.000064 0.000001
15 H 1.617846 3.696166 -0.810653 0.000022 -0.000054 -0.000082
16 H 1.401251 1.698371 -3.464638 -0.000009 -0.000017 0.000068
17 H 4.173459 -3.192529 -2.309342 -0.000363 -0.000293 0.000052
18 H 5.853106 -0.534874 1.184652 0.000005 0.000194 0.000008
19 H 5.432470 1.542889 -1.058064 -0.000072 -0.000120 -0.000236
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.28 |
----------------------------------------
| WALL | 0.01 | 11.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -551.61733692 -1.1D-05 0.00051 0.00009 0.00442 0.01247 656.3
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33769 -0.00017
2 Stretch 1 12 0.97625 0.00012
3 Stretch 2 3 1.19765 -0.00017
4 Stretch 2 4 1.51993 -0.00008
5 Stretch 4 5 1.53273 -0.00004
6 Stretch 4 13 1.08671 0.00000
7 Stretch 4 14 1.08817 -0.00000
8 Stretch 5 6 1.53703 -0.00005
9 Stretch 5 15 1.09129 -0.00007
10 Stretch 5 16 1.09235 -0.00007
11 Stretch 6 7 1.09136 0.00004
12 Stretch 6 8 1.52991 -0.00051
13 Stretch 6 11 1.46401 -0.00012
14 Stretch 8 9 1.20700 0.00004
15 Stretch 8 10 1.32029 0.00013
16 Stretch 10 17 0.97839 -0.00046
17 Stretch 11 18 1.01143 -0.00003
18 Stretch 11 19 1.01135 -0.00005
19 Bend 1 2 3 121.29887 -0.00003
20 Bend 1 2 4 116.13946 -0.00013
21 Bend 2 1 12 110.82487 -0.00010
22 Bend 2 4 5 110.82701 0.00007
23 Bend 2 4 13 107.05376 0.00001
24 Bend 2 4 14 110.81052 -0.00004
25 Bend 3 2 4 122.52279 0.00016
26 Bend 4 5 6 115.72412 0.00011
27 Bend 4 5 15 108.57891 -0.00005
28 Bend 4 5 16 109.19059 0.00000
29 Bend 5 4 13 108.45058 -0.00003
30 Bend 5 4 14 110.86318 0.00002
31 Bend 5 6 7 109.19962 0.00004
32 Bend 5 6 8 109.61734 0.00005
33 Bend 5 6 11 109.72778 -0.00003
34 Bend 6 5 15 107.12827 0.00001
35 Bend 6 5 16 108.37001 -0.00009
36 Bend 6 8 9 122.57755 -0.00003
37 Bend 6 8 10 115.19395 -0.00005
38 Bend 6 11 18 111.88150 0.00002
39 Bend 6 11 19 111.37608 -0.00001
40 Bend 7 6 8 106.52991 -0.00003
41 Bend 7 6 11 112.46459 -0.00003
42 Bend 8 6 11 109.23005 -0.00000
43 Bend 8 10 17 105.84002 0.00004
44 Bend 9 8 10 122.20456 0.00009
45 Bend 13 4 14 108.70623 -0.00004
46 Bend 15 5 16 107.55354 0.00001
47 Bend 18 11 19 107.67417 0.00001
48 Torsion 1 2 4 5 -89.01460 -0.00001
49 Torsion 1 2 4 13 152.89415 -0.00002
50 Torsion 1 2 4 14 34.50419 0.00004
51 Torsion 2 4 5 6 58.86564 0.00005
52 Torsion 2 4 5 15 -61.58697 0.00000
53 Torsion 2 4 5 16 -178.58052 0.00002
54 Torsion 3 2 1 12 -174.47462 0.00000
55 Torsion 3 2 4 5 88.74277 -0.00000
56 Torsion 3 2 4 13 -29.34848 -0.00001
57 Torsion 3 2 4 14 -147.73844 0.00005
58 Torsion 4 2 1 12 3.31240 0.00002
59 Torsion 4 5 6 7 -59.23005 0.00001
60 Torsion 4 5 6 8 57.12648 0.00003
61 Torsion 4 5 6 11 177.07841 0.00004
62 Torsion 5 6 8 9 -73.59638 -0.00004
63 Torsion 5 6 8 10 104.65869 -0.00003
64 Torsion 5 6 11 18 141.52746 -0.00007
65 Torsion 5 6 11 19 20.96052 -0.00009
66 Torsion 6 5 4 13 176.10383 0.00008
67 Torsion 6 5 4 14 -64.62287 0.00003
68 Torsion 6 8 10 17 5.00647 0.00003
69 Torsion 7 6 5 15 62.00505 0.00003
70 Torsion 7 6 5 16 177.78264 0.00000
71 Torsion 7 6 8 9 44.43508 0.00002
72 Torsion 7 6 8 10 -137.30985 0.00003
73 Torsion 7 6 11 18 19.76957 -0.00009
74 Torsion 7 6 11 19 -100.79737 -0.00011
75 Torsion 8 6 5 15 178.36158 0.00005
76 Torsion 8 6 5 16 -65.86083 0.00002
77 Torsion 8 6 11 18 -98.28473 -0.00003
78 Torsion 8 6 11 19 141.14833 -0.00005
79 Torsion 9 8 6 11 166.14803 -0.00003
80 Torsion 9 8 10 17 -176.73127 0.00003
81 Torsion 10 8 6 11 -15.59690 -0.00003
82 Torsion 11 6 5 15 -61.68649 0.00006
83 Torsion 11 6 5 16 54.09110 0.00003
84 Torsion 13 4 5 15 55.65122 0.00003
85 Torsion 13 4 5 16 -61.34233 0.00005
86 Torsion 14 4 5 15 174.92452 -0.00002
87 Torsion 14 4 5 16 57.93097 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.10545E-06
Largest S eigenvalue : 6.10545E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.11D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 648.6
Time prior to 1st pass: 648.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6172832362 -1.12D+03 8.89D-05 3.41D-04 654.5
d= 0,ls=0.0,diis 2 -551.6173413752 -5.81D-05 1.24D-05 1.19D-05 660.4
d= 0,ls=0.0,diis 3 -551.6173442139 -2.84D-06 5.65D-06 3.04D-06 666.3
d= 0,ls=0.0,diis 4 -551.6173443687 -1.55D-07 2.72D-06 3.16D-06 672.2
Total DFT energy = -551.617344368687
One electron energy = -1889.131608715696
Coulomb energy = 836.178689468068
Exchange-Corr. energy = -71.665834365643
Nuclear repulsion energy = 573.001409244583
Numeric. integr. density = 78.000049714600
Total iterative time = 23.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.057015D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566408 4 C s 89 0.453239 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263743D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.396728 10 O s 219 0.251493 9 O s
252 0.245032 10 O s 190 0.228814 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226504D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389632 1 O s 64 0.264174 3 O s
10 0.234341 1 O s 35 0.233415 2 C s
68 0.155422 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174845D+00
MO Center= 2.8D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403350 9 O s 248 -0.308306 10 O s
223 0.297908 9 O s 252 -0.201257 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138881D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394417 3 O s 6 -0.331002 1 O s
68 0.270704 3 O s 10 -0.214777 1 O s
Vector 15 Occ=2.000000D+00 E=-1.052884D+00
MO Center= 2.1D+00, -1.4D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419383 11 N s 281 0.227240 11 N s
151 0.223045 6 C s
Vector 16 Occ=2.000000D+00 E=-9.239681D-01
MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304754 5 C s 93 0.265913 4 C s
277 -0.174202 11 N s
Vector 17 Occ=2.000000D+00 E=-8.337951D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.289014 6 C s 93 -0.262619 4 C s
190 0.161959 8 C s 277 -0.162383 11 N s
Vector 18 Occ=2.000000D+00 E=-7.589324D-01
MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299095 5 C s 190 -0.201246 8 C s
93 -0.168486 4 C s 35 -0.163745 2 C s
Vector 19 Occ=2.000000D+00 E=-7.213753D-01
MO Center= 9.3D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.260552 10 O px 190 -0.194479 8 C s
245 0.175310 10 O px 253 0.165709 10 O px
155 0.152921 6 C s
Vector 20 Occ=2.000000D+00 E=-6.953567D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284588 1 O py 35 0.250563 2 C s
4 0.191451 1 O py 12 0.175597 1 O py
Vector 21 Occ=2.000000D+00 E=-6.437410D-01
MO Center= 6.8D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.154938 8 C s
Vector 22 Occ=2.000000D+00 E=-6.235722D-01
MO Center= 1.4D+00, 7.9D-02, -4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170234 11 N pz 362 0.161093 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027717D-01
MO Center= 8.5D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183293 11 N px 152 0.168630 6 C px
Vector 24 Occ=2.000000D+00 E=-5.913081D-01
MO Center= -2.9D-01, 3.2D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.169930 2 C s
Vector 25 Occ=2.000000D+00 E=-5.771540D-01
MO Center= 1.6D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202636 9 O px 101 0.154078 4 C s
224 0.151779 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534170D-01
MO Center= 4.2D-01, -6.8D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176467 10 O pz 191 0.170008 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421924D-01
MO Center= -7.9D-01, 4.4D-01, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.249985 4 C s 9 -0.186991 1 O pz
43 -0.156044 2 C s 66 0.156566 3 O py
159 -0.153966 6 C s
Vector 28 Occ=2.000000D+00 E=-5.322552D-01
MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.220517 4 C s 159 -0.168131 6 C s
36 -0.161356 2 C px
Vector 29 Occ=2.000000D+00 E=-5.217832D-01
MO Center= -2.8D-01, 5.4D-01, 4.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171317 10 O py
Vector 30 Occ=2.000000D+00 E=-4.938526D-01
MO Center= -2.9D-02, -2.1D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.168524 5 C s
Vector 31 Occ=2.000000D+00 E=-4.788206D-01
MO Center= -1.8D-01, 1.7D-03, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.248674 6 C s 130 0.244234 5 C s
198 -0.220527 8 C s 250 0.174817 10 O py
Vector 32 Occ=2.000000D+00 E=-4.635826D-01
MO Center= 1.8D-02, 4.5D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.171017 8 C s
Vector 33 Occ=2.000000D+00 E=-4.489050D-01
MO Center= -1.3D-01, 5.3D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.216307 5 C px 94 0.204918 4 C px
127 -0.179012 5 C px
Vector 34 Occ=2.000000D+00 E=-4.301870D-01
MO Center= -7.5D-01, 6.9D-01, 4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203202 1 O pz 13 0.163871 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.174895D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.351259 4 C s 159 -0.318943 6 C s
222 -0.252404 9 O pz 226 -0.227480 9 O pz
251 0.228140 10 O pz 255 0.213856 10 O pz
130 -0.201914 5 C s 218 -0.168929 9 O pz
247 0.152416 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.009025D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.197352 9 O py 280 0.193578 11 N pz
225 0.190182 9 O py 284 0.188412 11 N pz
283 0.172144 11 N py 279 0.162574 11 N py
281 -0.151605 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882980D-01
MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286688 3 O px 7 0.262650 1 O px
11 0.257547 1 O px 69 -0.251297 3 O px
61 -0.191631 3 O px 3 0.176668 1 O px
Vector 38 Occ=2.000000D+00 E=-3.616822D-01
MO Center= 8.9D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222020 9 O py 225 0.219649 9 O py
281 0.179530 11 N s 155 0.171595 6 C s
283 -0.170098 11 N py 279 -0.169172 11 N py
280 -0.155325 11 N pz 284 -0.154846 11 N pz
217 0.151689 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476242D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.451190 4 C s 67 -0.342719 3 O pz
71 -0.315843 3 O pz 159 -0.280346 6 C s
63 -0.232952 3 O pz 43 -0.197217 2 C s
Vector 40 Occ=0.000000D+00 E=-2.282546D-02
MO Center= 3.3D+00, 4.7D-01, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.838308 2 C s 159 1.719900 6 C s
160 1.389800 6 C px 364 -1.181243 18 H s
130 1.159241 5 C s 374 -1.047224 19 H s
198 0.859423 8 C s 344 -0.791755 16 H s
334 -0.717791 15 H s 101 -0.649445 4 C s
Vector 41 Occ=0.000000D+00 E=-3.442078D-03
MO Center= 9.2D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.456868 4 C s 344 -2.302437 16 H s
198 2.070334 8 C s 314 -1.633028 13 H s
159 -1.373504 6 C s 364 1.227060 18 H s
178 1.162966 7 H s 133 -0.855973 5 C pz
161 0.801519 6 C py 162 -0.608817 6 C pz
Vector 42 Occ=0.000000D+00 E= 6.046592D-03
MO Center= 1.5D+00, 1.3D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.357440 8 C s 334 2.381354 15 H s
130 -1.783989 5 C s 161 1.789317 6 C py
43 -1.565973 2 C s 354 -1.494844 17 H s
159 -1.414572 6 C s 131 -1.379839 5 C px
133 -1.356926 5 C pz 178 1.362056 7 H s
Vector 43 Occ=0.000000D+00 E= 7.752627D-03
MO Center= 6.7D-01, 1.4D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.551211 8 C s 178 -2.764108 7 H s
374 1.961145 19 H s 43 1.624939 2 C s
162 1.573078 6 C pz 130 -1.522927 5 C s
200 1.296617 8 C py 324 -1.236520 14 H s
159 -1.148839 6 C s 161 0.984101 6 C py
Vector 44 Occ=0.000000D+00 E= 1.951439D-02
MO Center= 6.7D-01, -8.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.060312 4 C s 354 2.064151 17 H s
314 -1.899429 13 H s 198 -1.303845 8 C s
159 -1.050192 6 C s 199 -1.038427 8 C px
103 0.815525 4 C py 324 -0.798810 14 H s
43 0.710565 2 C s 132 -0.697077 5 C py
Vector 45 Occ=0.000000D+00 E= 3.252892D-02
MO Center= -4.9D-01, 1.1D-02, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.925499 6 C s 101 8.157951 4 C s
130 -6.021082 5 C s 198 5.554852 8 C s
324 -3.828079 14 H s 344 3.617964 16 H s
103 -2.693133 4 C py 131 2.487858 5 C px
374 -2.358142 19 H s 102 2.327556 4 C px
Vector 46 Occ=0.000000D+00 E= 3.340710D-02
MO Center= 1.1D+00, 2.8D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.016211 4 C s 178 3.739268 7 H s
314 -3.213333 13 H s 159 -3.164271 6 C s
160 3.145210 6 C px 43 -2.481604 2 C s
364 -2.396685 18 H s 344 2.378520 16 H s
133 1.729862 5 C pz 161 -1.449473 6 C py
Vector 47 Occ=0.000000D+00 E= 3.603490D-02
MO Center= 8.4D-01, 4.5D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.034416 4 C s 198 -5.556756 8 C s
43 -3.819660 2 C s 314 3.499797 13 H s
334 3.147895 15 H s 324 -2.867560 14 H s
103 -2.631582 4 C py 130 2.430883 5 C s
344 -2.405497 16 H s 354 2.322879 17 H s
Vector 48 Occ=0.000000D+00 E= 4.669615D-02
MO Center= 1.3D-02, 8.4D-02, 9.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.404167 2 C s 198 5.844551 8 C s
130 -5.384565 5 C s 334 5.061626 15 H s
324 4.611817 14 H s 101 -4.367179 4 C s
103 3.395610 4 C py 344 -3.124495 16 H s
304 -2.878764 12 H s 314 -2.857761 13 H s
Vector 49 Occ=0.000000D+00 E= 4.966015D-02
MO Center= -7.6D-01, 5.1D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.449323 4 C s 178 -3.990444 7 H s
131 3.248779 5 C px 162 2.952342 6 C pz
344 -2.948956 16 H s 132 -2.776945 5 C py
334 2.333738 15 H s 102 1.929815 4 C px
198 -1.743746 8 C s 200 -1.679544 8 C py
Vector 50 Occ=0.000000D+00 E= 5.507247D-02
MO Center= -2.1D-01, 4.8D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.375405 2 C s 198 -4.185426 8 C s
285 3.514380 11 N s 160 -3.011434 6 C px
334 3.020723 15 H s 178 -2.683373 7 H s
131 2.526885 5 C px 200 -2.538253 8 C py
161 -2.412139 6 C py 132 -2.228005 5 C py
Vector 51 Occ=0.000000D+00 E= 6.705643D-02
MO Center= 9.2D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.937346 2 C s 198 -5.745915 8 C s
178 4.417830 7 H s 101 -4.053757 4 C s
159 3.714768 6 C s 314 3.286969 13 H s
130 3.257455 5 C s 161 -3.161197 6 C py
364 -3.134960 18 H s 334 -2.891442 15 H s
Vector 52 Occ=0.000000D+00 E= 7.899070D-02
MO Center= 6.6D-01, -1.8D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.582579 11 N s 101 -4.999185 4 C s
131 -3.823599 5 C px 160 -3.533547 6 C px
178 3.200622 7 H s 324 -2.862382 14 H s
198 -2.561499 8 C s 374 2.240081 19 H s
130 -2.086692 5 C s 200 -1.994566 8 C py
Vector 53 Occ=0.000000D+00 E= 8.282595D-02
MO Center= -1.1D+00, 2.9D-01, 3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.156615 4 C s 43 -10.873213 2 C s
130 4.164183 5 C s 46 3.427302 2 C pz
104 3.313553 4 C pz 162 3.285183 6 C pz
200 -3.248327 8 C py 45 3.128984 2 C py
160 -2.974304 6 C px 198 -2.662636 8 C s
Vector 54 Occ=0.000000D+00 E= 9.062766D-02
MO Center= 3.4D-02, -1.5D-01, -5.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.485130 4 C s 159 -8.165611 6 C s
43 -7.446302 2 C s 160 -7.403689 6 C px
285 6.081924 11 N s 324 3.760619 14 H s
178 3.692625 7 H s 130 -3.180613 5 C s
314 -2.816402 13 H s 46 2.749134 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.490617D-02
MO Center= 1.5D-01, -2.6D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.758655 8 C s 43 9.648445 2 C s
130 -7.851749 5 C s 161 7.707282 6 C py
101 -7.399380 4 C s 104 -5.461805 4 C pz
200 3.680181 8 C py 285 -3.018001 11 N s
199 2.993282 8 C px 324 -2.963623 14 H s
Vector 56 Occ=0.000000D+00 E= 9.916790D-02
MO Center= -4.2D-02, 2.7D-01, 1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.236953 4 C s 159 -6.213588 6 C s
43 4.301035 2 C s 130 -3.786304 5 C s
161 -3.798397 6 C py 102 3.143086 4 C px
131 3.018043 5 C px 200 2.751078 8 C py
72 -2.693451 3 O s 160 1.801645 6 C px
Vector 57 Occ=0.000000D+00 E= 1.040920D-01
MO Center= -5.3D-01, 1.9D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.544455 4 C s 159 -9.038784 6 C s
131 8.114828 5 C px 162 5.296934 6 C pz
102 4.516169 4 C px 43 -3.724192 2 C s
201 -3.553726 8 C pz 161 -3.506956 6 C py
46 3.173600 2 C pz 178 -2.493855 7 H s
Vector 58 Occ=0.000000D+00 E= 1.095063D-01
MO Center= 5.8D-01, 2.0D-01, -9.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.953049 6 C s 130 15.577481 5 C s
198 -13.947430 8 C s 101 -12.036057 4 C s
160 8.063892 6 C px 285 -7.190237 11 N s
162 -5.462822 6 C pz 199 -5.113586 8 C px
102 -4.788609 4 C px 131 -4.192247 5 C px
Vector 59 Occ=0.000000D+00 E= 1.183411D-01
MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.104196 8 C s 43 10.948839 2 C s
161 4.527682 6 C py 314 -4.221034 13 H s
101 -3.899410 4 C s 132 3.898966 5 C py
344 -3.704088 16 H s 133 -3.675777 5 C pz
334 -3.640911 15 H s 200 3.243895 8 C py
Vector 60 Occ=0.000000D+00 E= 1.229543D-01
MO Center= 8.6D-01, 3.3D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.843629 4 C s 159 -15.612927 6 C s
131 8.674295 5 C px 178 7.420991 7 H s
130 -7.309195 5 C s 43 -4.461940 2 C s
162 -3.563636 6 C pz 102 3.398406 4 C px
304 2.577341 12 H s 133 2.392021 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.306283D-01
MO Center= 5.3D-01, 2.4D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.654474 8 C s 43 17.480619 2 C s
104 -8.669798 4 C pz 161 -8.273115 6 C py
159 7.824239 6 C s 131 6.935777 5 C px
101 -6.551831 4 C s 130 5.636932 5 C s
178 -5.500912 7 H s 133 5.030628 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355041D-01
MO Center= -6.1D-01, 9.2D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.915572 8 C s 130 -8.503873 5 C s
178 7.061291 7 H s 159 -5.987127 6 C s
132 5.810142 5 C py 161 5.692316 6 C py
101 -5.339162 4 C s 334 -4.955632 15 H s
102 4.238945 4 C px 43 3.998979 2 C s
Vector 63 Occ=0.000000D+00 E= 1.399648D-01
MO Center= 6.4D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.841066 8 C s 159 24.953710 6 C s
130 19.742447 5 C s 101 -18.133718 4 C s
161 -11.063296 6 C py 162 -9.513176 6 C pz
131 -8.507124 5 C px 285 -7.291597 11 N s
133 7.065349 5 C pz 102 -6.778777 4 C px
Vector 64 Occ=0.000000D+00 E= 1.438116D-01
MO Center= 3.9D-02, 1.2D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.348087 8 C s 101 21.536111 4 C s
159 -17.684509 6 C s 43 -16.505987 2 C s
130 -11.460873 5 C s 161 7.902640 6 C py
46 6.680686 2 C pz 200 6.632008 8 C py
104 5.366380 4 C pz 344 5.219671 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476579D-01
MO Center= -3.8D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.207010 14 H s 101 -7.677992 4 C s
103 7.689206 4 C py 130 -6.379280 5 C s
43 4.391558 2 C s 199 4.203735 8 C px
314 -4.207398 13 H s 344 4.022851 16 H s
198 3.800597 8 C s 162 -3.452755 6 C pz
Vector 66 Occ=0.000000D+00 E= 1.511501D-01
MO Center= 9.8D-01, 9.1D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.739794 4 C s 162 7.684893 6 C pz
178 -7.715466 7 H s 43 -7.147550 2 C s
132 -6.742098 5 C py 103 6.664172 4 C py
160 5.589887 6 C px 324 5.585312 14 H s
133 -5.237229 5 C pz 285 -5.251381 11 N s
Vector 67 Occ=0.000000D+00 E= 1.615523D-01
MO Center= 4.8D-02, 1.6D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.442805 4 C s 198 8.131611 8 C s
344 7.404897 16 H s 324 -6.836719 14 H s
132 6.512682 5 C py 159 -5.952590 6 C s
160 5.646825 6 C px 133 5.148155 5 C pz
334 -4.937002 15 H s 43 -3.726512 2 C s
Vector 68 Occ=0.000000D+00 E= 1.644775D-01
MO Center= -4.2D-02, 4.0D-01, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.827188 2 C s 198 -15.659500 8 C s
102 11.717944 4 C px 161 -8.660627 6 C py
160 8.100082 6 C px 46 -6.768037 2 C pz
159 -6.745765 6 C s 131 6.570523 5 C px
133 5.437959 5 C pz 314 5.336967 13 H s
Vector 69 Occ=0.000000D+00 E= 1.684753D-01
MO Center= 1.2D+00, -4.4D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.895416 4 C s 159 -20.519229 6 C s
43 -12.308683 2 C s 131 9.022679 5 C px
102 7.358125 4 C px 161 -6.532709 6 C py
198 -6.029523 8 C s 133 4.638217 5 C pz
104 4.112113 4 C pz 132 -4.078643 5 C py
Vector 70 Occ=0.000000D+00 E= 1.733328D-01
MO Center= 6.9D-02, 8.9D-01, 6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.525430 2 C s 130 -23.787755 5 C s
159 -19.317740 6 C s 198 14.235772 8 C s
131 8.488874 5 C px 102 8.319507 4 C px
334 6.789285 15 H s 132 -6.097959 5 C py
46 -5.720694 2 C pz 103 5.514762 4 C py
Vector 71 Occ=0.000000D+00 E= 1.804612D-01
MO Center= 9.2D-01, 1.3D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.582781 4 C s 43 -20.208763 2 C s
159 -10.443857 6 C s 132 -9.113711 5 C py
104 8.486354 4 C pz 103 6.998510 4 C py
162 5.230199 6 C pz 334 5.128518 15 H s
46 4.831123 2 C pz 133 -4.417656 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.985917D-01
MO Center= 1.9D+00, 6.6D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.707473 4 C s 159 -24.572803 6 C s
131 14.538322 5 C px 130 -10.779346 5 C s
102 9.857910 4 C px 178 5.644336 7 H s
198 4.626686 8 C s 132 -4.210150 5 C py
133 3.599872 5 C pz 43 -3.342131 2 C s
Vector 73 Occ=0.000000D+00 E= 2.031453D-01
MO Center= 1.1D+00, 5.0D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.003817 4 C s 159 -33.046382 6 C s
130 -18.671704 5 C s 198 18.702490 8 C s
131 15.974132 5 C px 162 11.997198 6 C pz
43 -9.643090 2 C s 102 9.371911 4 C px
285 6.998306 11 N s 178 -6.274800 7 H s
Vector 74 Occ=0.000000D+00 E= 2.128355D-01
MO Center= 1.1D+00, 2.7D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.218938 4 C s 43 -28.223707 2 C s
198 -26.858259 8 C s 130 12.860546 5 C s
161 -10.698596 6 C py 132 -9.966649 5 C py
162 9.489073 6 C pz 104 8.701485 4 C pz
285 8.611928 11 N s 131 7.448606 5 C px
Vector 75 Occ=0.000000D+00 E= 2.187228D-01
MO Center= 1.0D+00, -2.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.252929 8 C s 101 13.166705 4 C s
285 -9.356035 11 N s 160 7.780950 6 C px
178 -7.210997 7 H s 162 7.124078 6 C pz
155 6.134298 6 C s 200 5.484496 8 C py
159 -5.038977 6 C s 43 -5.006149 2 C s
Vector 76 Occ=0.000000D+00 E= 2.268110D-01
MO Center= 4.0D-01, 5.5D-02, 4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.937825 2 C s 198 -7.718250 8 C s
161 -6.962320 6 C py 159 -4.976604 6 C s
162 -4.863652 6 C pz 285 4.248639 11 N s
14 -4.154625 1 O s 199 -4.114849 8 C px
304 -4.125521 12 H s 102 3.872116 4 C px
Vector 77 Occ=0.000000D+00 E= 2.341462D-01
MO Center= -3.1D-01, -6.3D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.254140 8 C s 130 -10.938557 5 C s
159 -9.137242 6 C s 161 7.233102 6 C py
43 5.980866 2 C s 133 -4.789833 5 C pz
194 -3.663845 8 C s 160 3.292873 6 C px
200 3.148835 8 C py 126 2.584169 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420041D-01
MO Center= -1.5D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.302091 4 C s 43 -12.665022 2 C s
198 -10.344452 8 C s 104 8.059243 4 C pz
130 7.748093 5 C s 132 -6.943299 5 C py
133 -6.227750 5 C pz 334 4.580566 15 H s
343 -3.807035 16 H s 344 -3.783949 16 H s
Vector 79 Occ=0.000000D+00 E= 2.455907D-01
MO Center= -3.8D-01, -7.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.363535 4 C s 43 11.108952 2 C s
159 5.522003 6 C s 39 5.165147 2 C s
194 -4.582784 8 C s 285 4.492084 11 N s
14 -4.453588 1 O s 198 -3.885801 8 C s
131 -2.933625 5 C px 227 2.910875 9 O s
Vector 80 Occ=0.000000D+00 E= 2.545277D-01
MO Center= -4.4D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.413548 2 C s 198 -13.942818 8 C s
161 -8.712481 6 C py 101 -7.298525 4 C s
285 5.458889 11 N s 104 -4.970406 4 C pz
133 4.612593 5 C pz 103 -4.397676 4 C py
46 -4.212274 2 C pz 131 4.216987 5 C px
Vector 81 Occ=0.000000D+00 E= 2.626079D-01
MO Center= 6.3D-03, 9.5D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.392511 2 C s 101 -17.913228 4 C s
104 -9.708372 4 C pz 131 8.604946 5 C px
46 -7.343456 2 C pz 344 -6.640219 16 H s
44 5.927167 2 C px 130 -5.769452 5 C s
14 -5.623615 1 O s 133 -5.389863 5 C pz
Vector 82 Occ=0.000000D+00 E= 2.656530D-01
MO Center= 3.3D-01, 4.8D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.777034 6 C s 130 17.083137 5 C s
198 -11.446938 8 C s 101 -9.378904 4 C s
285 -8.943926 11 N s 103 7.431857 4 C py
102 -6.471248 4 C px 43 -6.085251 2 C s
126 -5.352213 5 C s 131 -4.768868 5 C px
Vector 83 Occ=0.000000D+00 E= 2.724373D-01
MO Center= 9.1D-01, -7.5D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.265873 6 C s 285 -9.763472 11 N s
101 -9.257544 4 C s 178 -6.230833 7 H s
130 5.816119 5 C s 160 5.328331 6 C px
131 -5.140838 5 C px 133 -4.069224 5 C pz
132 -4.042402 5 C py 198 3.942469 8 C s
Vector 84 Occ=0.000000D+00 E= 2.833031D-01
MO Center= 2.6D-01, -6.8D-01, 8.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.539097 4 C s 159 -24.424298 6 C s
43 -19.215401 2 C s 198 15.083301 8 C s
130 -11.234662 5 C s 162 8.716416 6 C pz
104 8.569010 4 C pz 161 8.241795 6 C py
131 6.627595 5 C px 285 6.564170 11 N s
Vector 85 Occ=0.000000D+00 E= 2.914788D-01
MO Center= 3.2D-01, -2.5D-01, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.159536 8 C s 159 -24.019197 6 C s
130 -19.817695 5 C s 101 19.498610 4 C s
285 13.666718 11 N s 162 12.165372 6 C pz
160 -10.010799 6 C px 43 -8.249463 2 C s
161 7.957706 6 C py 178 -7.622768 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948807D-01
MO Center= -3.2D-01, 5.1D-02, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.142687 4 C s 159 -33.334578 6 C s
198 22.411772 8 C s 130 -18.980099 5 C s
43 -11.401598 2 C s 131 6.692703 5 C px
285 6.502085 11 N s 200 6.268746 8 C py
102 5.603555 4 C px 161 4.534039 6 C py
Vector 87 Occ=0.000000D+00 E= 3.009855D-01
MO Center= -1.7D-01, -4.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.452287 4 C s 43 -12.812175 2 C s
160 -8.574897 6 C px 285 8.016528 11 N s
103 7.188244 4 C py 159 -6.441639 6 C s
324 5.871811 14 H s 132 -5.603494 5 C py
162 5.517011 6 C pz 131 5.328534 5 C px
Vector 88 Occ=0.000000D+00 E= 3.071021D-01
MO Center= 4.9D-01, -1.1D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.890955 11 N s 131 -4.225485 5 C px
101 -4.179798 4 C s 200 -4.092789 8 C py
198 -3.910760 8 C s 353 -3.757002 17 H s
43 3.647088 2 C s 363 -3.354504 18 H s
103 -3.059748 4 C py 159 2.692980 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111489D-01
MO Center= -3.2D-01, -5.8D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.981085 4 C s 159 -12.805784 6 C s
198 11.412240 8 C s 43 -7.251939 2 C s
160 6.468719 6 C px 161 6.117019 6 C py
103 -6.011746 4 C py 130 -5.656336 5 C s
285 -5.603589 11 N s 303 5.245783 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158487D-01
MO Center= -1.0D+00, -1.5D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.279396 4 C s 43 -8.921216 2 C s
159 -8.695302 6 C s 160 7.510860 6 C px
198 4.629723 8 C s 130 -4.457945 5 C s
14 3.867093 1 O s 324 -3.712307 14 H s
39 -3.649013 2 C s 304 3.626476 12 H s
Vector 91 Occ=0.000000D+00 E= 3.226348D-01
MO Center= -2.3D-01, -3.9D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.689927 4 C s 162 8.272225 6 C pz
198 -8.103646 8 C s 43 -6.424537 2 C s
159 -6.363457 6 C s 161 -4.530628 6 C py
324 -4.432576 14 H s 178 -4.128350 7 H s
256 4.104762 10 O s 103 -3.873433 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285767D-01
MO Center= -2.9D-01, 1.9D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.793998 4 C s 43 -21.596537 2 C s
159 -13.014086 6 C s 162 10.472784 6 C pz
160 -9.124494 6 C px 198 7.521410 8 C s
303 7.039836 12 H s 131 5.690769 5 C px
14 -4.623119 1 O s 256 4.391741 10 O s
Vector 93 Occ=0.000000D+00 E= 3.314334D-01
MO Center= -1.4D-01, 1.1D+00, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.291410 4 C s 43 -15.270089 2 C s
159 -7.687253 6 C s 178 4.771773 7 H s
103 -4.734110 4 C py 130 4.744682 5 C s
104 4.613368 4 C pz 256 -4.456891 10 O s
46 4.306329 2 C pz 39 -4.116975 2 C s
Vector 94 Occ=0.000000D+00 E= 3.410612D-01
MO Center= -8.4D-01, -5.5D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.892819 8 C s 43 -8.337410 2 C s
103 8.102438 4 C py 161 8.035420 6 C py
102 -6.954611 4 C px 314 -6.455016 13 H s
101 -5.862387 4 C s 160 -4.810659 6 C px
131 -4.368161 5 C px 201 4.229048 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.425955D-01
MO Center= -7.8D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.403099 4 C s 159 -18.074303 6 C s
198 18.040959 8 C s 130 -10.501043 5 C s
160 7.297553 6 C px 285 -6.327165 11 N s
161 5.852821 6 C py 102 4.150149 4 C px
256 -3.824113 10 O s 162 3.450014 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.567195D-01
MO Center= -8.7D-01, 9.5D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.324904 11 N s 43 6.516394 2 C s
178 6.061668 7 H s 101 6.023686 4 C s
162 -5.597291 6 C pz 46 -5.303155 2 C pz
160 -5.055296 6 C px 131 4.948341 5 C px
102 4.862735 4 C px 227 -4.367483 9 O s
Vector 97 Occ=0.000000D+00 E= 3.655788D-01
MO Center= -8.6D-01, 5.5D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.937589 2 C s 285 13.421999 11 N s
101 -12.050542 4 C s 130 -5.843210 5 C s
160 -5.764220 6 C px 104 -5.091229 4 C pz
103 4.359936 4 C py 303 4.098763 12 H s
72 -3.573501 3 O s 353 -3.513155 17 H s
Vector 98 Occ=0.000000D+00 E= 3.778800D-01
MO Center= -1.2D-01, 7.4D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.924208 5 C s 198 -26.769506 8 C s
159 23.268090 6 C s 43 -19.470375 2 C s
101 17.905924 4 C s 161 -9.468306 6 C py
285 -7.568609 11 N s 178 -6.939446 7 H s
46 6.802527 2 C pz 177 -6.551820 7 H s
Vector 99 Occ=0.000000D+00 E= 3.839096D-01
MO Center= -3.2D-01, 1.1D+00, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.271561 2 C s 130 -11.905264 5 C s
159 -11.367194 6 C s 72 -7.106646 3 O s
102 5.699214 4 C px 131 5.346370 5 C px
285 -5.351825 11 N s 198 5.295908 8 C s
46 -4.515865 2 C pz 324 4.422949 14 H s
Vector 100 Occ=0.000000D+00 E= 3.939052D-01
MO Center= 6.4D-01, -6.0D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.952847 4 C s 159 -24.697410 6 C s
256 14.572002 10 O s 198 -14.159520 8 C s
131 12.580891 5 C px 102 10.508650 4 C px
285 10.384441 11 N s 162 8.788859 6 C pz
132 -7.884085 5 C py 130 -7.840501 5 C s
Vector 101 Occ=0.000000D+00 E= 4.033293D-01
MO Center= -5.1D-01, -6.3D-01, -7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.941483 4 C s 159 -18.033390 6 C s
130 -11.293222 5 C s 285 10.828935 11 N s
162 9.229499 6 C pz 256 8.551284 10 O s
43 -7.446123 2 C s 132 -7.034878 5 C py
131 6.989994 5 C px 353 -5.706539 17 H s
Vector 102 Occ=0.000000D+00 E= 4.135316D-01
MO Center= -7.1D-02, -2.6D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.123331 4 C s 159 -20.701213 6 C s
198 -15.204431 8 C s 285 14.326513 11 N s
131 11.533602 5 C px 43 10.533400 2 C s
102 10.247850 4 C px 14 -10.121162 1 O s
161 -8.818831 6 C py 130 -7.657690 5 C s
Vector 103 Occ=0.000000D+00 E= 4.225466D-01
MO Center= -3.6D-01, -2.0D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.030218 4 C s 43 24.868642 2 C s
14 -13.996574 1 O s 159 9.156955 6 C s
303 8.530146 12 H s 39 7.445932 2 C s
227 -5.442665 9 O s 285 -5.463610 11 N s
198 4.449164 8 C s 45 -4.199271 2 C py
Vector 104 Occ=0.000000D+00 E= 4.349510D-01
MO Center= -2.4D-01, 3.0D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.813068 4 C s 159 -11.981478 6 C s
14 -6.202008 1 O s 102 5.374388 4 C px
130 -5.307806 5 C s 131 4.922527 5 C px
126 -4.624897 5 C s 132 -4.625206 5 C py
285 4.612317 11 N s 160 -2.652662 6 C px
Vector 105 Occ=0.000000D+00 E= 4.506390D-01
MO Center= 2.1D-01, -5.5D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.966358 4 C s 285 8.832272 11 N s
256 -5.863990 10 O s 162 5.218638 6 C pz
39 4.882083 2 C s 160 -4.841058 6 C px
303 -4.448472 12 H s 159 -4.350818 6 C s
43 -4.239834 2 C s 199 4.019271 8 C px
Vector 106 Occ=0.000000D+00 E= 4.652591D-01
MO Center= -5.0D-01, 4.0D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.861705 2 C s 14 -7.882649 1 O s
198 -7.753250 8 C s 285 -6.921364 11 N s
101 -6.423105 4 C s 39 6.108320 2 C s
103 5.873033 4 C py 227 5.419263 9 O s
132 -5.152508 5 C py 160 4.698886 6 C px
Vector 107 Occ=0.000000D+00 E= 4.692304D-01
MO Center= -1.7D-01, 3.5D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.547890 8 C s 159 -23.581092 6 C s
130 -20.907140 5 C s 101 14.492896 4 C s
97 10.329124 4 C s 200 7.721307 8 C py
43 6.874705 2 C s 131 6.659791 5 C px
161 6.571764 6 C py 227 -6.230459 9 O s
Vector 108 Occ=0.000000D+00 E= 4.769419D-01
MO Center= 9.2D-01, 1.5D-01, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.804890 8 C s 256 -6.168169 10 O s
194 5.684460 8 C s 101 -5.404166 4 C s
285 -4.779107 11 N s 126 4.665109 5 C s
155 4.657851 6 C s 161 4.343985 6 C py
200 4.285115 8 C py 227 -4.173393 9 O s
Vector 109 Occ=0.000000D+00 E= 4.959621D-01
MO Center= -8.7D-01, 9.6D-01, 2.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.758541 3 O s 39 -5.699064 2 C s
43 -5.673517 2 C s 101 -4.727992 4 C s
103 4.609037 4 C py 133 -4.208636 5 C pz
155 4.116054 6 C s 41 -3.458295 2 C py
159 3.223547 6 C s 344 -3.138630 16 H s
Vector 110 Occ=0.000000D+00 E= 5.036749D-01
MO Center= 6.0D-03, 9.8D-01, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.629693 2 C s 155 9.671171 6 C s
194 -7.222372 8 C s 133 -5.873696 5 C pz
39 5.677504 2 C s 14 -5.256544 1 O s
344 -4.405962 16 H s 72 -3.667283 3 O s
131 3.446793 5 C px 162 3.461610 6 C pz
center of mass
--------------
x = -0.04743179 y = -0.02586533 z = 0.03772617
moments of inertia (a.u.)
------------------
1481.908657801110 517.828828505910 420.875601798957
517.828828505910 1524.609935882690 -318.477970282457
420.875601798957 -318.477970282457 2191.404003500281
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.111687 -0.107120 -0.107120 2.325927
1 0 1 0 0.132272 -0.457399 -0.457399 1.047070
1 0 0 1 -1.022575 -0.131986 -0.131986 -0.758603
2 2 0 0 -40.131141 -327.185878 -327.185878 614.240616
2 1 1 0 3.751898 133.038401 133.038401 -262.324904
2 1 0 1 5.493591 108.962944 108.962944 -212.432297
2 0 2 0 -54.079498 -306.699862 -306.699862 559.320226
2 0 1 1 -6.621277 -79.154197 -79.154197 151.687117
2 0 0 2 -46.734090 -134.731703 -134.731703 222.729317
Line search:
step= 1.00 grad=-9.2D-06 hess= 1.7D-06 energy= -551.617344 mode=downhill
new step= 2.65 predicted energy= -551.617349
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.72100493 0.13260841 1.45718668
2 C 6.0000 -1.51891245 1.24960593 0.74879983
3 O 8.0000 -1.64063602 2.33239400 1.24670923
4 C 6.0000 -1.07920767 1.05953843 -0.69402545
5 C 6.0000 0.44949607 1.00557839 -0.79116614
6 C 6.0000 1.12850862 -0.10567681 0.02687286
7 H 1.0000 0.87401287 0.01760161 1.08087584
8 C 6.0000 0.57016257 -1.46428084 -0.40108755
9 O 8.0000 -0.53015086 -1.84415763 -0.08498019
10 O 8.0000 1.36462251 -2.17851977 -1.17716304
11 N 7.0000 2.57340456 -0.08155670 -0.21098160
12 H 1.0000 -1.48134463 -0.65721019 0.93606630
13 H 1.0000 -1.42826952 1.92614586 -1.24947041
14 H 1.0000 -1.52844759 0.16584875 -1.12204092
15 H 1.0000 0.85462661 1.95628237 -0.43984411
16 H 1.0000 0.74036180 0.89035907 -1.83786756
17 H 1.0000 2.20363977 -1.67662385 -1.23506210
18 H 1.0000 3.09723652 -0.29884747 0.62656197
19 H 1.0000 2.87867226 0.82554928 -0.53770331
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.0742868714
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.4703414745 1.1062441539 -0.7274931735
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.12446E-06
Largest S eigenvalue : 6.12446E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.12D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 672.4
Time prior to 1st pass: 672.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6171823566 -1.12D+03 1.45D-04 9.26D-04 678.3
d= 0,ls=0.0,diis 2 -551.6173402345 -1.58D-04 1.99D-05 3.07D-05 684.2
d= 0,ls=0.0,diis 3 -551.6173481598 -7.93D-06 8.72D-06 4.22D-06 690.1
d= 0,ls=0.0,diis 4 -551.6173485097 -3.50D-07 4.18D-06 5.88D-06 696.0
Total DFT energy = -551.617348509651
One electron energy = -1889.278531612550
Coulomb energy = 836.251421708382
Exchange-Corr. energy = -71.664525476908
Nuclear repulsion energy = 573.074286871424
Numeric. integr. density = 78.000045505714
Total iterative time = 23.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.057028D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566408 4 C s 89 0.453239 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263719D+00
MO Center= 8.0D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.395968 10 O s 219 0.252462 9 O s
252 0.244453 10 O s 190 0.229145 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226468D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389571 1 O s 64 0.264345 3 O s
10 0.234277 1 O s 35 0.233456 2 C s
68 0.155506 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174892D+00
MO Center= 2.8D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.402752 9 O s 248 -0.309336 10 O s
223 0.297580 9 O s 252 -0.201956 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138886D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394391 3 O s 6 -0.331157 1 O s
68 0.270594 3 O s 10 -0.214970 1 O s
Vector 15 Occ=2.000000D+00 E=-1.052665D+00
MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419450 11 N s 281 0.227569 11 N s
151 0.223037 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240013D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304671 5 C s 93 0.265996 4 C s
277 -0.174058 11 N s
Vector 17 Occ=2.000000D+00 E=-8.337344D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288933 6 C s 93 0.262924 4 C s
190 -0.161855 8 C s 277 0.162210 11 N s
Vector 18 Occ=2.000000D+00 E=-7.587799D-01
MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299132 5 C s 190 -0.201267 8 C s
93 -0.167788 4 C s 35 -0.163940 2 C s
Vector 19 Occ=2.000000D+00 E=-7.211555D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259891 10 O px 190 -0.194370 8 C s
245 0.174852 10 O px 253 0.165356 10 O px
155 0.154073 6 C s
Vector 20 Occ=2.000000D+00 E=-6.953612D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284536 1 O py 35 0.250283 2 C s
4 0.191410 1 O py 12 0.175511 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435798D-01
MO Center= 6.7D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.154733 8 C s
Vector 22 Occ=2.000000D+00 E=-6.233905D-01
MO Center= 1.4D+00, 7.2D-02, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170268 11 N pz 362 0.161821 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027985D-01
MO Center= 8.6D-01, -3.5D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183332 11 N px 152 0.168498 6 C px
Vector 24 Occ=2.000000D+00 E=-5.914101D-01
MO Center= -3.0D-01, 3.3D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.171724 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773253D-01
MO Center= 1.6D-01, -5.8D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.203124 9 O px 101 0.155876 4 C s
224 0.151985 9 O px
Vector 26 Occ=2.000000D+00 E=-5.533561D-01
MO Center= 4.2D-01, -6.9D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176538 10 O pz 191 0.170809 8 C px
Vector 27 Occ=2.000000D+00 E=-5.422234D-01
MO Center= -7.9D-01, 4.6D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.245174 4 C s 9 -0.186076 1 O pz
66 0.160011 3 O py 43 -0.153480 2 C s
159 -0.150951 6 C s
Vector 28 Occ=2.000000D+00 E=-5.319285D-01
MO Center= -5.4D-01, 7.0D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.226922 4 C s 159 -0.173908 6 C s
36 -0.162036 2 C px
Vector 29 Occ=2.000000D+00 E=-5.218696D-01
MO Center= -2.8D-01, 5.5D-01, 4.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171327 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939354D-01
MO Center= -3.7D-02, -2.0D-01, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.173998 5 C s 159 0.153862 6 C s
Vector 31 Occ=2.000000D+00 E=-4.791025D-01
MO Center= -1.7D-01, -8.9D-03, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.247158 6 C s 130 0.240910 5 C s
198 -0.217314 8 C s 250 0.176148 10 O py
Vector 32 Occ=2.000000D+00 E=-4.633163D-01
MO Center= 2.9D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.173260 8 C s
Vector 33 Occ=2.000000D+00 E=-4.487552D-01
MO Center= -1.4D-01, 5.4D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.217805 5 C px 94 0.206533 4 C px
127 -0.179760 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302872D-01
MO Center= -7.5D-01, 6.8D-01, 5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203060 1 O pz 13 0.163812 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.174909D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.354557 4 C s 159 -0.325437 6 C s
222 -0.250419 9 O pz 251 0.227581 10 O pz
226 -0.225720 9 O pz 255 0.213440 10 O pz
130 -0.204220 5 C s 218 -0.167596 9 O pz
155 -0.151556 6 C s 247 0.152047 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.006080D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.197312 9 O py 280 0.195754 11 N pz
225 0.190136 9 O py 284 0.190650 11 N pz
283 0.168771 11 N py 279 0.159094 11 N py
281 -0.151643 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883193D-01
MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286545 3 O px 7 0.261884 1 O px
11 0.256750 1 O px 69 -0.251168 3 O px
61 -0.191535 3 O px 3 0.176154 1 O px
Vector 38 Occ=2.000000D+00 E=-3.618008D-01
MO Center= 8.9D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.221398 9 O py 225 0.219046 9 O py
281 0.180940 11 N s 155 0.171624 6 C s
279 -0.167398 11 N py 283 -0.168192 11 N py
280 -0.157194 11 N pz 284 -0.156481 11 N pz
217 0.151253 9 O py
Vector 39 Occ=2.000000D+00 E=-3.477312D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.449237 4 C s 67 -0.342760 3 O pz
71 -0.315954 3 O pz 159 -0.280818 6 C s
63 -0.232983 3 O pz 43 -0.198255 2 C s
Vector 40 Occ=0.000000D+00 E=-2.273885D-02
MO Center= 3.3D+00, 4.7D-01, 3.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.845696 2 C s 159 1.733210 6 C s
160 1.391607 6 C px 364 -1.182386 18 H s
130 1.147918 5 C s 374 -1.050434 19 H s
198 0.867092 8 C s 344 -0.790440 16 H s
334 -0.712704 15 H s 101 -0.661863 4 C s
Vector 41 Occ=0.000000D+00 E=-3.404421D-03
MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.452988 4 C s 344 -2.294980 16 H s
198 2.119817 8 C s 314 -1.646127 13 H s
159 -1.376193 6 C s 364 1.223448 18 H s
178 1.158195 7 H s 133 -0.854442 5 C pz
161 0.814667 6 C py 162 -0.609671 6 C pz
Vector 42 Occ=0.000000D+00 E= 6.072799D-03
MO Center= 1.5D+00, 1.2D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.449622 8 C s 334 2.393593 15 H s
130 -1.795976 5 C s 161 1.804569 6 C py
43 -1.486933 2 C s 354 -1.478916 17 H s
159 -1.410705 6 C s 131 -1.402886 5 C px
133 -1.395677 5 C pz 344 -1.288641 16 H s
Vector 43 Occ=0.000000D+00 E= 7.872700D-03
MO Center= 6.5D-01, 1.6D-01, -8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.331095 8 C s 178 -2.849646 7 H s
374 1.936342 19 H s 43 1.755829 2 C s
162 1.609529 6 C pz 130 -1.418399 5 C s
200 1.259760 8 C py 324 -1.180985 14 H s
159 -1.074829 6 C s 101 0.995362 4 C s
Vector 44 Occ=0.000000D+00 E= 1.956942D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.143348 4 C s 354 2.074901 17 H s
314 -1.869271 13 H s 198 -1.336420 8 C s
159 -1.131659 6 C s 199 -1.028434 8 C px
324 -0.800144 14 H s 103 0.792265 4 C py
132 -0.700819 5 C py 131 0.682073 5 C px
Vector 45 Occ=0.000000D+00 E= 3.246477D-02
MO Center= -5.0D-01, 2.7D-02, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.745512 6 C s 101 -7.773380 4 C s
130 5.926854 5 C s 198 -5.559528 8 C s
324 3.854108 14 H s 344 -3.447348 16 H s
103 2.784771 4 C py 314 -2.514794 13 H s
131 -2.431618 5 C px 374 2.360289 19 H s
Vector 46 Occ=0.000000D+00 E= 3.336805D-02
MO Center= 1.2D+00, 2.7D-01, -2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.394995 4 C s 178 3.852815 7 H s
159 -3.645904 6 C s 160 3.266504 6 C px
314 -3.069949 13 H s 344 2.580457 16 H s
43 -2.343280 2 C s 364 -2.333035 18 H s
133 1.845844 5 C pz 161 -1.492246 6 C py
Vector 47 Occ=0.000000D+00 E= 3.617493D-02
MO Center= 8.3D-01, 4.5D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.943408 4 C s 198 -5.538931 8 C s
43 -3.806874 2 C s 314 3.497700 13 H s
334 3.156370 15 H s 324 -2.844624 14 H s
103 -2.617468 4 C py 130 2.505666 5 C s
344 -2.459849 16 H s 354 2.318080 17 H s
Vector 48 Occ=0.000000D+00 E= 4.686363D-02
MO Center= -2.4D-02, 4.7D-02, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.451951 2 C s 198 5.905668 8 C s
130 -5.427783 5 C s 334 4.983373 15 H s
324 4.600813 14 H s 101 -4.548840 4 C s
103 3.337301 4 C py 344 -3.096435 16 H s
304 -2.939456 12 H s 314 -2.793276 13 H s
Vector 49 Occ=0.000000D+00 E= 4.950677D-02
MO Center= -7.4D-01, 5.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.272025 4 C s 178 -4.042299 7 H s
131 3.224151 5 C px 344 -3.044820 16 H s
162 3.004809 6 C pz 132 -2.856923 5 C py
334 2.492879 15 H s 102 1.922875 4 C px
200 -1.644003 8 C py 304 1.610105 12 H s
Vector 50 Occ=0.000000D+00 E= 5.500996D-02
MO Center= -2.0D-01, 4.9D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.396254 2 C s 198 -4.090834 8 C s
285 3.477703 11 N s 334 3.027162 15 H s
160 -2.989872 6 C px 178 -2.708843 7 H s
200 -2.512087 8 C py 131 2.486445 5 C px
161 -2.352325 6 C py 132 -2.208405 5 C py
Vector 51 Occ=0.000000D+00 E= 6.708746D-02
MO Center= 1.0D-01, 3.2D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -5.961317 8 C s 43 5.871968 2 C s
178 4.461718 7 H s 101 -3.942060 4 C s
159 3.744472 6 C s 314 3.330735 13 H s
130 3.290205 5 C s 161 -3.247645 6 C py
364 -3.133349 18 H s 334 -2.974881 15 H s
Vector 52 Occ=0.000000D+00 E= 7.898335D-02
MO Center= 6.6D-01, -1.8D-01, -4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.536220 11 N s 101 -5.167620 4 C s
131 -3.869076 5 C px 160 -3.480236 6 C px
178 3.151945 7 H s 324 -2.883058 14 H s
198 -2.638766 8 C s 374 2.206388 19 H s
130 -2.046052 5 C s 200 -1.996540 8 C py
Vector 53 Occ=0.000000D+00 E= 8.277759D-02
MO Center= -1.1D+00, 2.9D-01, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.155212 4 C s 43 -10.966143 2 C s
130 4.183218 5 C s 46 3.470946 2 C pz
104 3.297353 4 C pz 162 3.281944 6 C pz
200 -3.237838 8 C py 45 3.122777 2 C py
160 -3.061312 6 C px 198 -2.597881 8 C s
Vector 54 Occ=0.000000D+00 E= 9.065065D-02
MO Center= 5.2D-02, -1.4D-01, -5.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.500762 4 C s 159 -8.227323 6 C s
43 -7.618078 2 C s 160 -7.429069 6 C px
285 6.173673 11 N s 324 3.813451 14 H s
178 3.750482 7 H s 130 -3.103009 5 C s
314 -2.801208 13 H s 46 2.764151 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.480098D-02
MO Center= 1.4D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.790694 8 C s 43 9.504796 2 C s
130 -7.942485 5 C s 161 7.747796 6 C py
101 -7.192335 4 C s 104 -5.443174 4 C pz
200 3.700316 8 C py 159 -3.054646 6 C s
199 3.028907 8 C px 285 -2.921701 11 N s
Vector 56 Occ=0.000000D+00 E= 9.926895D-02
MO Center= -4.9D-02, 2.8D-01, 2.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.292144 4 C s 159 -6.205764 6 C s
43 4.302744 2 C s 161 -3.812888 6 C py
130 -3.703895 5 C s 102 3.137245 4 C px
131 3.053467 5 C px 72 -2.713506 3 O s
200 2.719806 8 C py 160 1.798229 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041247D-01
MO Center= -5.3D-01, 1.8D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.459325 4 C s 159 -9.104448 6 C s
131 8.125157 5 C px 162 5.386257 6 C pz
102 4.547065 4 C px 43 -3.643666 2 C s
201 -3.602693 8 C pz 161 -3.568018 6 C py
46 3.142306 2 C pz 178 -2.534847 7 H s
Vector 58 Occ=0.000000D+00 E= 1.095830D-01
MO Center= 5.8D-01, 2.1D-01, -9.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.099187 6 C s 130 15.585333 5 C s
198 -14.054264 8 C s 101 -12.014737 4 C s
160 8.026470 6 C px 285 -7.205361 11 N s
162 -5.498836 6 C pz 199 -5.078614 8 C px
102 -4.799654 4 C px 131 -4.197564 5 C px
Vector 59 Occ=0.000000D+00 E= 1.183757D-01
MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.188480 8 C s 43 10.737238 2 C s
161 4.549943 6 C py 314 -4.211549 13 H s
132 3.927293 5 C py 101 -3.778308 4 C s
133 -3.688300 5 C pz 344 -3.686028 16 H s
334 -3.660178 15 H s 200 3.275042 8 C py
Vector 60 Occ=0.000000D+00 E= 1.231157D-01
MO Center= 8.6D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.962696 4 C s 159 -15.658894 6 C s
131 8.651886 5 C px 178 7.447756 7 H s
130 -7.128961 5 C s 43 -4.749112 2 C s
162 -3.544597 6 C pz 102 3.362277 4 C px
304 2.570107 12 H s 133 2.446615 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.305900D-01
MO Center= 5.3D-01, 2.8D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.406093 2 C s 198 -17.483314 8 C s
104 -8.641068 4 C pz 161 -8.152449 6 C py
159 7.822782 6 C s 131 6.915581 5 C px
101 -6.378733 4 C s 178 -5.567595 7 H s
130 5.502259 5 C s 133 4.993005 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355581D-01
MO Center= -6.2D-01, 9.2D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.701444 8 C s 130 -8.420488 5 C s
178 6.979662 7 H s 159 -5.900377 6 C s
132 5.729429 5 C py 161 5.601242 6 C py
101 -5.311287 4 C s 334 -4.883246 15 H s
102 4.243894 4 C px 43 3.988768 2 C s
Vector 63 Occ=0.000000D+00 E= 1.399456D-01
MO Center= 6.9D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.511832 8 C s 159 24.923320 6 C s
130 19.485473 5 C s 101 -18.000022 4 C s
161 -10.887515 6 C py 162 -9.479645 6 C pz
131 -8.546880 5 C px 285 -7.263677 11 N s
133 6.932179 5 C pz 102 -6.817145 4 C px
Vector 64 Occ=0.000000D+00 E= 1.437835D-01
MO Center= 4.2D-02, 1.4D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.586980 8 C s 101 21.549701 4 C s
159 -18.112109 6 C s 43 -16.479573 2 C s
130 -11.621618 5 C s 161 8.010131 6 C py
46 6.673929 2 C pz 200 6.648671 8 C py
104 5.430355 4 C pz 344 5.241112 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476122D-01
MO Center= -4.2D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.327566 14 H s 101 -7.904177 4 C s
103 7.891734 4 C py 130 -5.977067 5 C s
43 4.450319 2 C s 314 -4.420660 13 H s
199 4.161564 8 C px 344 3.924558 16 H s
162 -3.422658 6 C pz 334 -3.233205 15 H s
Vector 66 Occ=0.000000D+00 E= 1.512310D-01
MO Center= 1.0D+00, 9.1D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.811637 4 C s 178 -7.796542 7 H s
162 7.714791 6 C pz 43 -7.231605 2 C s
132 -6.718646 5 C py 103 6.488128 4 C py
160 5.754476 6 C px 285 -5.360807 11 N s
324 5.303645 14 H s 133 -5.215120 5 C pz
Vector 67 Occ=0.000000D+00 E= 1.615795D-01
MO Center= 2.5D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.615477 4 C s 198 8.114155 8 C s
344 7.522445 16 H s 324 -6.951513 14 H s
132 6.633056 5 C py 159 -5.933789 6 C s
160 5.486709 6 C px 133 5.215292 5 C pz
334 -4.977623 15 H s 43 -4.163126 2 C s
Vector 68 Occ=0.000000D+00 E= 1.647622D-01
MO Center= -6.1D-02, 3.9D-01, 4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.055035 2 C s 198 -15.911200 8 C s
102 11.810519 4 C px 161 -8.904236 6 C py
160 8.268074 6 C px 159 -6.968490 6 C s
46 -6.841889 2 C pz 131 6.683051 5 C px
133 5.686724 5 C pz 314 5.321487 13 H s
Vector 69 Occ=0.000000D+00 E= 1.684624D-01
MO Center= 1.3D+00, -4.6D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.642045 4 C s 159 -20.230002 6 C s
43 -13.072979 2 C s 131 8.761472 5 C px
102 7.057256 4 C px 161 -6.284992 6 C py
198 -5.823470 8 C s 133 4.488436 5 C pz
104 4.291904 4 C pz 132 -4.078637 5 C py
Vector 70 Occ=0.000000D+00 E= 1.735907D-01
MO Center= 7.2D-02, 8.6D-01, 8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.778218 2 C s 130 -24.002028 5 C s
159 -19.457539 6 C s 198 14.467154 8 C s
131 8.520207 5 C px 102 8.383063 4 C px
334 6.629957 15 H s 132 -5.849747 5 C py
46 -5.794212 2 C pz 324 5.363065 14 H s
Vector 71 Occ=0.000000D+00 E= 1.805119D-01
MO Center= 9.5D-01, 1.5D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.026880 4 C s 43 -19.058751 2 C s
159 -11.787874 6 C s 132 -9.407000 5 C py
104 8.212558 4 C pz 103 7.183028 4 C py
162 5.423004 6 C pz 334 5.291764 15 H s
131 4.914516 5 C px 46 4.572559 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.984852D-01
MO Center= 1.8D+00, 6.7D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.620270 4 C s 159 -25.032511 6 C s
131 14.530016 5 C px 130 -11.098874 5 C s
102 9.871990 4 C px 178 5.682573 7 H s
198 5.418670 8 C s 132 -3.937808 5 C py
133 3.707956 5 C pz 334 -3.233039 15 H s
Vector 73 Occ=0.000000D+00 E= 2.030018D-01
MO Center= 1.1D+00, 4.8D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.335776 4 C s 159 -32.871808 6 C s
198 19.137333 8 C s 130 -18.451842 5 C s
131 15.627871 5 C px 162 12.160102 6 C pz
43 -9.658869 2 C s 102 9.132831 4 C px
285 7.037542 11 N s 178 -6.487788 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130084D-01
MO Center= 1.1D+00, 3.5D-02, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.624358 4 C s 43 -28.132587 2 C s
198 -26.685403 8 C s 130 12.679336 5 C s
161 -10.539573 6 C py 132 -10.055546 5 C py
162 9.492329 6 C pz 104 8.624830 4 C pz
285 8.656404 11 N s 131 7.801271 5 C px
Vector 75 Occ=0.000000D+00 E= 2.188031D-01
MO Center= 9.7D-01, -2.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.176589 8 C s 101 12.806412 4 C s
285 -9.337432 11 N s 160 7.789101 6 C px
178 -7.126691 7 H s 162 6.977679 6 C pz
155 6.111934 6 C s 200 5.498426 8 C py
43 -4.935481 2 C s 159 -4.875130 6 C s
Vector 76 Occ=0.000000D+00 E= 2.266086D-01
MO Center= 4.1D-01, 6.3D-02, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.831482 2 C s 198 -7.563299 8 C s
161 -6.779485 6 C py 159 -5.215025 6 C s
162 -4.822465 6 C pz 285 4.258533 11 N s
14 -4.171727 1 O s 199 -4.076360 8 C px
304 -4.061919 12 H s 101 3.913290 4 C s
Vector 77 Occ=0.000000D+00 E= 2.338567D-01
MO Center= -3.1D-01, -6.5D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.421922 8 C s 130 -10.892821 5 C s
159 -9.060870 6 C s 161 7.327404 6 C py
43 5.871518 2 C s 133 -4.753493 5 C pz
194 -3.722368 8 C s 160 3.355978 6 C px
200 3.180157 8 C py 126 2.565088 5 C s
Vector 78 Occ=0.000000D+00 E= 2.419004D-01
MO Center= -1.6D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.623535 4 C s 43 -13.293360 2 C s
198 -10.459947 8 C s 104 8.243483 4 C pz
130 7.960166 5 C s 132 -6.951342 5 C py
133 -6.128161 5 C pz 334 4.566888 15 H s
343 -3.779357 16 H s 344 -3.692118 16 H s
Vector 79 Occ=0.000000D+00 E= 2.454562D-01
MO Center= -3.6D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.793777 2 C s 101 -11.499121 4 C s
159 5.412130 6 C s 39 5.174234 2 C s
285 4.812325 11 N s 194 -4.575277 8 C s
14 -4.538521 1 O s 198 -4.217389 8 C s
46 -2.949808 2 C pz 227 2.872017 9 O s
Vector 80 Occ=0.000000D+00 E= 2.546645D-01
MO Center= -4.6D-01, 3.3D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.810669 2 C s 198 -13.688951 8 C s
161 -8.554853 6 C py 101 -6.656217 4 C s
285 5.336006 11 N s 104 -4.722093 4 C pz
133 4.497644 5 C pz 103 -4.455217 4 C py
131 4.289873 5 C px 46 -4.086914 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.625674D-01
MO Center= 3.8D-02, 9.9D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.767233 2 C s 101 -16.203561 4 C s
104 -9.534468 4 C pz 131 9.222190 5 C px
130 -7.904261 5 C s 46 -7.487702 2 C pz
344 -6.718386 16 H s 44 5.921146 2 C px
14 -5.787846 1 O s 133 -5.568549 5 C pz
Vector 82 Occ=0.000000D+00 E= 2.655575D-01
MO Center= 3.2D-01, 4.4D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.681636 6 C s 130 16.072930 5 C s
198 -11.236857 8 C s 101 -10.827832 4 C s
285 -9.087918 11 N s 103 7.622572 4 C py
102 -5.793260 4 C px 126 -5.431852 5 C s
132 -4.876168 5 C py 314 -4.470233 13 H s
Vector 83 Occ=0.000000D+00 E= 2.725699D-01
MO Center= 9.2D-01, -7.5D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.114201 6 C s 285 -9.688271 11 N s
101 -8.937105 4 C s 178 -6.239345 7 H s
130 5.667417 5 C s 160 5.391962 6 C px
131 -5.277872 5 C px 198 4.282337 8 C s
133 -4.185593 5 C pz 132 -4.051642 5 C py
Vector 84 Occ=0.000000D+00 E= 2.830357D-01
MO Center= 2.7D-01, -6.7D-01, 6.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.861646 4 C s 159 -24.999824 6 C s
43 -19.395077 2 C s 198 15.424473 8 C s
130 -11.306933 5 C s 162 8.833706 6 C pz
104 8.641694 4 C pz 161 8.387325 6 C py
285 6.777732 11 N s 131 6.645240 5 C px
Vector 85 Occ=0.000000D+00 E= 2.912092D-01
MO Center= 3.2D-01, -2.4D-01, -6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.932556 8 C s 159 -23.964823 6 C s
130 -19.556542 5 C s 101 19.337975 4 C s
285 13.782164 11 N s 162 12.195485 6 C pz
160 -10.067523 6 C px 43 -8.277172 2 C s
161 7.892345 6 C py 178 -7.640430 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948984D-01
MO Center= -3.2D-01, 5.9D-02, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.041850 4 C s 159 -33.914714 6 C s
198 22.359720 8 C s 130 -18.721759 5 C s
43 -12.154251 2 C s 131 6.803593 5 C px
285 6.704940 11 N s 200 6.229485 8 C py
102 5.695075 4 C px 104 4.603483 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.010593D-01
MO Center= -1.9D-01, -4.4D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.989325 4 C s 43 -12.621496 2 C s
160 -8.319799 6 C px 285 7.811367 11 N s
103 7.281459 4 C py 159 -5.964947 6 C s
198 -5.905995 8 C s 324 5.932604 14 H s
132 -5.688897 5 C py 162 5.327446 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.071688D-01
MO Center= 4.7D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.588821 11 N s 198 -4.379080 8 C s
131 -4.339922 5 C px 101 -4.278540 4 C s
200 -4.193102 8 C py 353 -3.759508 17 H s
43 3.671388 2 C s 363 -3.325794 18 H s
103 -3.282244 4 C py 159 3.033281 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111506D-01
MO Center= -3.0D-01, -5.8D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.391763 4 C s 159 -12.517938 6 C s
198 11.045187 8 C s 43 -6.906842 2 C s
160 6.439623 6 C px 103 -6.007296 4 C py
161 6.011066 6 C py 285 -5.655265 11 N s
130 -5.437128 5 C s 303 5.099326 12 H s
Vector 90 Occ=0.000000D+00 E= 3.156886D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.777671 4 C s 43 -8.596313 2 C s
159 -8.628037 6 C s 160 7.493530 6 C px
198 4.807040 8 C s 130 -4.447786 5 C s
14 3.771807 1 O s 324 -3.627121 14 H s
39 -3.553479 2 C s 304 3.557174 12 H s
Vector 91 Occ=0.000000D+00 E= 3.227639D-01
MO Center= -2.0D-01, -4.7D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.765050 4 C s 162 8.351327 6 C pz
198 -8.059676 8 C s 159 -6.093988 6 C s
43 -5.826599 2 C s 161 -4.596186 6 C py
324 -4.423976 14 H s 178 -4.250810 7 H s
256 4.139146 10 O s 103 -3.666493 4 C py
Vector 92 Occ=0.000000D+00 E= 3.283593D-01
MO Center= -3.0D-01, 1.8D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.645402 4 C s 43 -22.658683 2 C s
159 -13.939423 6 C s 162 10.228851 6 C pz
160 -8.937254 6 C px 198 7.662126 8 C s
303 7.079624 12 H s 131 5.892364 5 C px
104 4.710815 4 C pz 14 -4.603860 1 O s
Vector 93 Occ=0.000000D+00 E= 3.315924D-01
MO Center= -1.7D-01, 1.1D+00, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.217627 4 C s 43 -13.591496 2 C s
159 -6.879639 6 C s 130 4.993289 5 C s
178 5.006739 7 H s 162 -4.826818 6 C pz
103 -4.669195 4 C py 256 -4.643017 10 O s
39 -4.303756 2 C s 104 4.249802 4 C pz
Vector 94 Occ=0.000000D+00 E= 3.411162D-01
MO Center= -8.2D-01, -5.7D-01, 8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.729267 8 C s 43 -8.384919 2 C s
103 8.305762 4 C py 161 8.301935 6 C py
102 -6.835942 4 C px 314 -6.587070 13 H s
101 -5.242159 4 C s 160 -4.663897 6 C px
131 -4.277909 5 C px 201 4.256073 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.424589D-01
MO Center= -7.6D-01, -1.9D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.366501 4 C s 159 -18.385418 6 C s
198 17.721619 8 C s 130 -10.089130 5 C s
160 7.470467 6 C px 285 -6.583371 11 N s
161 5.584230 6 C py 102 4.382272 4 C px
256 -3.809880 10 O s 162 3.631547 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.566382D-01
MO Center= -8.4D-01, 9.4D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.690429 11 N s 43 6.983632 2 C s
178 6.101864 7 H s 162 -5.673356 6 C pz
101 5.615157 4 C s 46 -5.385036 2 C pz
160 -5.090015 6 C px 131 4.986527 5 C px
102 4.954789 4 C px 227 -4.391090 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656810D-01
MO Center= -8.7D-01, 5.5D-01, 9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.886291 2 C s 285 13.109410 11 N s
101 -12.408220 4 C s 130 -5.830380 5 C s
160 -5.645607 6 C px 104 -5.083279 4 C pz
103 4.324493 4 C py 303 3.934713 12 H s
72 -3.439432 3 O s 353 -3.444420 17 H s
Vector 98 Occ=0.000000D+00 E= 3.777457D-01
MO Center= -9.7D-02, 7.7D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.751522 5 C s 198 -26.622076 8 C s
159 23.050768 6 C s 43 -19.113516 2 C s
101 17.746735 4 C s 161 -9.392797 6 C py
285 -7.790859 11 N s 178 -6.866966 7 H s
46 6.654599 2 C pz 177 -6.488937 7 H s
Vector 99 Occ=0.000000D+00 E= 3.840561D-01
MO Center= -3.4D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.635153 2 C s 130 -13.032993 5 C s
159 -12.289930 6 C s 72 -7.090150 3 O s
198 5.998527 8 C s 102 5.881935 4 C px
131 5.468524 5 C px 285 -4.861535 11 N s
46 -4.697272 2 C pz 324 4.475462 14 H s
Vector 100 Occ=0.000000D+00 E= 3.939510D-01
MO Center= 6.4D-01, -6.1D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.063381 4 C s 159 -24.454074 6 C s
256 14.485198 10 O s 198 -13.694403 8 C s
131 12.332523 5 C px 102 10.289718 4 C px
285 10.120398 11 N s 162 8.809404 6 C pz
132 -7.781171 5 C py 130 -7.673391 5 C s
Vector 101 Occ=0.000000D+00 E= 4.033536D-01
MO Center= -5.0D-01, -6.2D-01, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.605840 4 C s 159 -17.942849 6 C s
130 -11.155201 5 C s 285 10.795011 11 N s
162 9.220603 6 C pz 256 8.598674 10 O s
43 -7.616762 2 C s 132 -7.045981 5 C py
131 6.819179 5 C px 103 5.663314 4 C py
Vector 102 Occ=0.000000D+00 E= 4.139508D-01
MO Center= -6.8D-02, -2.8D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.012244 4 C s 159 -21.408976 6 C s
198 -15.413575 8 C s 285 14.727768 11 N s
131 11.737052 5 C px 102 10.413719 4 C px
43 10.191271 2 C s 14 -9.893649 1 O s
161 -8.816122 6 C py 130 -7.842837 5 C s
Vector 103 Occ=0.000000D+00 E= 4.218803D-01
MO Center= -3.8D-01, -1.9D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.366822 2 C s 101 -25.052050 4 C s
14 -14.136627 1 O s 159 9.422800 6 C s
303 8.545049 12 H s 39 7.525766 2 C s
227 -5.440878 9 O s 285 -5.465351 11 N s
198 4.392172 8 C s 45 -4.275762 2 C py
Vector 104 Occ=0.000000D+00 E= 4.350230D-01
MO Center= -2.4D-01, 2.9D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.904837 4 C s 159 -12.136917 6 C s
14 -6.184845 1 O s 102 5.366439 4 C px
130 -5.318667 5 C s 131 4.925456 5 C px
285 4.652141 11 N s 126 -4.609451 5 C s
132 -4.612395 5 C py 256 -2.775141 10 O s
Vector 105 Occ=0.000000D+00 E= 4.503777D-01
MO Center= 1.9D-01, -5.2D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.395680 4 C s 285 8.689602 11 N s
256 -5.829806 10 O s 162 5.201960 6 C pz
160 -4.859634 6 C px 39 4.831879 2 C s
43 -4.768506 2 C s 159 -4.535180 6 C s
303 -4.539351 12 H s 199 3.997109 8 C px
Vector 106 Occ=0.000000D+00 E= 4.650679D-01
MO Center= -5.0D-01, 2.5D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.698966 2 C s 198 -8.787509 8 C s
14 -7.866335 1 O s 285 -6.762754 11 N s
101 -6.388581 4 C s 39 6.220219 2 C s
103 5.743537 4 C py 227 5.588427 9 O s
132 -5.243879 5 C py 160 4.652345 6 C px
Vector 107 Occ=0.000000D+00 E= 4.694130D-01
MO Center= -1.6D-01, 3.6D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.079169 8 C s 159 -23.318362 6 C s
130 -20.943450 5 C s 101 13.451460 4 C s
97 10.233324 4 C s 200 7.818596 8 C py
43 7.238619 2 C s 161 6.811134 6 C py
131 6.308101 5 C px 227 -6.202766 9 O s
Vector 108 Occ=0.000000D+00 E= 4.769994D-01
MO Center= 9.3D-01, 1.5D-01, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.533253 8 C s 256 -6.222222 10 O s
194 5.635256 8 C s 126 4.674798 5 C s
155 4.677220 6 C s 101 -4.520077 4 C s
285 -4.274142 11 N s 161 4.217658 6 C py
200 4.210851 8 C py 227 -4.032475 9 O s
Vector 109 Occ=0.000000D+00 E= 4.960012D-01
MO Center= -8.4D-01, 9.4D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.706297 3 O s 39 -5.571689 2 C s
43 -5.472190 2 C s 101 -4.853327 4 C s
103 4.534988 4 C py 133 -4.326165 5 C pz
155 4.166378 6 C s 41 -3.447058 2 C py
159 3.302395 6 C s 344 -3.252252 16 H s
Vector 110 Occ=0.000000D+00 E= 5.040477D-01
MO Center= 1.1D-03, 9.9D-01, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.619237 2 C s 155 9.466939 6 C s
194 -7.282314 8 C s 133 -5.832990 5 C pz
39 5.459875 2 C s 14 -5.088816 1 O s
344 -4.366046 16 H s 72 -3.776620 3 O s
131 3.622431 5 C px 162 3.546835 6 C pz
center of mass
--------------
x = -0.04531944 y = -0.02500717 z = 0.03817905
moments of inertia (a.u.)
------------------
1480.914584041716 515.025782638148 420.161554367870
515.025782638148 1523.324217144802 -317.817754875726
420.161554367870 -317.817754875726 2187.518991452551
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.101432 -0.184455 -0.184455 2.470341
1 0 1 0 0.130359 -0.487943 -0.487943 1.106244
1 0 0 1 -1.021888 -0.147197 -0.147197 -0.727493
2 2 0 0 -40.080153 -326.641878 -326.641878 613.203603
2 1 1 0 3.704113 132.301822 132.301822 -260.899531
2 1 0 1 5.498634 108.772354 108.772354 -212.046074
2 0 2 0 -54.069755 -306.216741 -306.216741 558.363728
2 0 1 1 -6.621053 -78.995118 -78.995118 151.369183
2 0 0 2 -46.747769 -134.967698 -134.967698 223.187627
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.252228 0.250594 2.753684 -0.000309 -0.000110 0.000194
2 C -2.870328 2.361413 1.415027 0.000115 0.000070 -0.000428
3 O -3.100353 4.407586 2.355939 0.000036 0.000299 0.000355
4 C -2.039407 2.002237 -1.311518 0.000069 -0.000492 -0.000031
5 C 0.849424 1.900268 -1.495087 -0.000530 0.000246 0.000023
6 C 2.132572 -0.199700 0.050782 -0.000246 -0.000280 -0.000086
7 H 1.651645 0.033262 2.042559 -0.000115 -0.000348 -0.000005
8 C 1.077451 -2.767090 -0.757946 -0.000955 0.000022 0.000396
9 O -1.001840 -3.484953 -0.160589 0.001082 0.000238 -0.000259
10 O 2.578763 -4.116805 -2.224516 -0.000542 -0.000140 -0.000032
11 N 4.863029 -0.154120 -0.398697 0.000565 0.000043 0.000532
12 H -2.799335 -1.241947 1.768909 0.000239 -0.000052 -0.000011
13 H -2.699038 3.639888 -2.361157 -0.000006 0.000029 -0.000159
14 H -2.888347 0.313409 -2.120350 -0.000167 0.000187 0.000013
15 H 1.615010 3.696838 -0.831185 0.000197 0.000031 -0.000062
16 H 1.399081 1.682535 -3.473066 0.000024 0.000016 -0.000054
17 H 4.164275 -3.168360 -2.333929 0.000457 0.000269 -0.000047
18 H 5.852928 -0.564740 1.184030 0.000064 0.000151 -0.000078
19 H 5.439902 1.560062 -1.016112 0.000022 -0.000180 -0.000261
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.28 |
----------------------------------------
| WALL | 0.01 | 11.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -551.61734851 -1.2D-05 0.00113 0.00018 0.01274 0.04191 717.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33803 0.00024
2 Stretch 1 12 0.97612 0.00011
3 Stretch 2 3 1.19798 0.00041
4 Stretch 2 4 1.52027 0.00010
5 Stretch 4 5 1.53274 0.00002
6 Stretch 4 13 1.08691 0.00011
7 Stretch 4 14 1.08798 -0.00009
8 Stretch 5 6 1.53790 0.00040
9 Stretch 5 15 1.09151 0.00008
10 Stretch 5 16 1.09246 0.00006
11 Stretch 6 7 1.09128 -0.00002
12 Stretch 6 8 1.52994 -0.00038
13 Stretch 6 11 1.46454 0.00061
14 Stretch 8 9 1.20620 -0.00113
15 Stretch 8 10 1.32045 -0.00008
16 Stretch 10 17 0.97939 0.00053
17 Stretch 11 18 1.01148 -0.00006
18 Stretch 11 19 1.01132 -0.00007
19 Bend 1 2 3 121.27495 -0.00009
20 Bend 1 2 4 116.21685 -0.00003
21 Bend 2 1 12 110.83926 -0.00004
22 Bend 2 4 5 110.67201 -0.00008
23 Bend 2 4 13 107.00360 0.00004
24 Bend 2 4 14 110.89368 0.00000
25 Bend 3 2 4 122.46881 0.00012
26 Bend 4 5 6 115.59992 0.00015
27 Bend 4 5 15 108.61005 -0.00001
28 Bend 4 5 16 109.26783 -0.00002
29 Bend 5 4 13 108.42043 -0.00004
30 Bend 5 4 14 110.97590 0.00013
31 Bend 5 6 7 109.21761 0.00006
32 Bend 5 6 8 109.37433 -0.00006
33 Bend 5 6 11 109.71295 0.00004
34 Bend 6 5 15 107.11446 -0.00006
35 Bend 6 5 16 108.41382 -0.00007
36 Bend 6 8 9 122.63403 0.00008
37 Bend 6 8 10 115.16084 -0.00006
38 Bend 6 11 18 111.89585 0.00009
39 Bend 6 11 19 111.41011 0.00008
40 Bend 7 6 8 106.58138 -0.00003
41 Bend 7 6 11 112.64880 -0.00003
42 Bend 8 6 11 109.22309 0.00002
43 Bend 8 10 17 105.84159 0.00001
44 Bend 9 8 10 122.17562 -0.00003
45 Bend 13 4 14 108.74048 -0.00005
46 Bend 15 5 16 107.54333 -0.00000
47 Bend 18 11 19 107.69025 -0.00004
48 Torsion 1 2 4 5 -89.92156 -0.00005
49 Torsion 1 2 4 13 152.13814 0.00002
50 Torsion 1 2 4 14 33.69084 0.00006
51 Torsion 2 4 5 6 58.62335 0.00004
52 Torsion 2 4 5 15 -61.75137 0.00003
53 Torsion 2 4 5 16 -178.79313 0.00005
54 Torsion 3 2 1 12 -173.40229 0.00010
55 Torsion 3 2 4 5 87.82095 -0.00007
56 Torsion 3 2 4 13 -30.11935 0.00000
57 Torsion 3 2 4 14 -148.56665 0.00004
58 Torsion 4 2 1 12 4.36929 0.00009
59 Torsion 4 5 6 7 -58.88904 0.00005
60 Torsion 4 5 6 8 57.40250 0.00002
61 Torsion 4 5 6 11 177.18692 0.00003
62 Torsion 5 6 8 9 -74.32141 -0.00003
63 Torsion 5 6 8 10 103.74097 -0.00006
64 Torsion 5 6 11 18 143.10347 0.00001
65 Torsion 5 6 11 19 22.48222 -0.00006
66 Torsion 6 5 4 13 175.69460 0.00002
67 Torsion 6 5 4 14 -64.94169 0.00001
68 Torsion 6 8 10 17 5.14430 0.00000
69 Torsion 7 6 5 15 62.29489 0.00009
70 Torsion 7 6 5 16 178.07542 0.00003
71 Torsion 7 6 8 9 43.63257 -0.00002
72 Torsion 7 6 8 10 -138.30505 -0.00004
73 Torsion 7 6 11 18 21.20792 -0.00007
74 Torsion 7 6 11 19 -99.41332 -0.00014
75 Torsion 8 6 5 15 178.58643 0.00005
76 Torsion 8 6 5 16 -65.63303 -0.00001
77 Torsion 8 6 11 18 -97.01976 -0.00003
78 Torsion 8 6 11 19 142.35900 -0.00010
79 Torsion 9 8 6 11 165.59346 -0.00006
80 Torsion 9 8 10 17 -176.78350 -0.00001
81 Torsion 10 8 6 11 -16.34416 -0.00008
82 Torsion 11 6 5 15 -61.62915 0.00007
83 Torsion 11 6 5 16 54.15139 0.00000
84 Torsion 13 4 5 15 55.31989 0.00000
85 Torsion 13 4 5 16 -61.72188 0.00002
86 Torsion 14 4 5 15 174.68360 -0.00001
87 Torsion 14 4 5 16 57.64183 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.12384E-06
Largest S eigenvalue : 6.12384E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.12D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 708.8
Time prior to 1st pass: 708.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176002895 -1.12D+03 3.86D-05 9.64D-05 714.7
d= 0,ls=0.0,diis 2 -551.6176090148 -8.73D-06 7.08D-06 2.74D-06 720.6
d= 0,ls=0.0,diis 3 -551.6176093630 -3.48D-07 2.56D-06 1.49D-06 726.5
Total DFT energy = -551.617609362979
One electron energy = -1889.407388137665
Coulomb energy = 836.315772528986
Exchange-Corr. energy = -71.665525618382
Nuclear repulsion energy = 573.139531864081
Numeric. integr. density = 78.000039392618
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.057000D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566379 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263754D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397151 10 O s 219 0.251024 9 O s
252 0.245135 10 O s 190 0.228772 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226580D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389656 1 O s 64 0.264168 3 O s
10 0.234244 1 O s 35 0.233501 2 C s
68 0.155346 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174770D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403723 9 O s 248 -0.307800 10 O s
223 0.298157 9 O s 252 -0.200953 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138939D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394348 3 O s 6 -0.331035 1 O s
68 0.270551 3 O s 10 -0.214888 1 O s
Vector 15 Occ=2.000000D+00 E=-1.052936D+00
MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419359 11 N s 281 0.227519 11 N s
151 0.223333 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240762D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304947 5 C s 93 0.265994 4 C s
277 -0.174139 11 N s
Vector 17 Occ=2.000000D+00 E=-8.336603D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288994 6 C s 93 0.263202 4 C s
190 -0.161822 8 C s 277 0.162287 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588293D-01
MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298964 5 C s 190 -0.201878 8 C s
93 -0.167728 4 C s 35 -0.163816 2 C s
Vector 19 Occ=2.000000D+00 E=-7.213781D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259809 10 O px 190 -0.193694 8 C s
245 0.174808 10 O px 253 0.165255 10 O px
155 0.154047 6 C s
Vector 20 Occ=2.000000D+00 E=-6.954833D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284711 1 O py 35 0.250084 2 C s
4 0.191536 1 O py 12 0.175551 1 O py
Vector 21 Occ=2.000000D+00 E=-6.436174D-01
MO Center= 6.6D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.154895 8 C s
Vector 22 Occ=2.000000D+00 E=-6.234641D-01
MO Center= 1.4D+00, 7.0D-02, -4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170335 11 N pz 362 0.162085 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028283D-01
MO Center= 8.6D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183348 11 N px 152 0.168697 6 C px
Vector 24 Occ=2.000000D+00 E=-5.914058D-01
MO Center= -3.1D-01, 3.4D-01, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172585 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773049D-01
MO Center= 1.6D-01, -5.8D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.203088 9 O px 101 0.155778 4 C s
224 0.152019 9 O px
Vector 26 Occ=2.000000D+00 E=-5.533529D-01
MO Center= 4.2D-01, -6.9D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176860 10 O pz 191 0.170976 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421997D-01
MO Center= -7.9D-01, 4.5D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.245676 4 C s 9 -0.186261 1 O pz
66 0.159886 3 O py 43 -0.153734 2 C s
159 -0.151439 6 C s
Vector 28 Occ=2.000000D+00 E=-5.318778D-01
MO Center= -5.4D-01, 7.0D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.226153 4 C s 159 -0.174240 6 C s
36 -0.162407 2 C px
Vector 29 Occ=2.000000D+00 E=-5.219676D-01
MO Center= -2.8D-01, 5.4D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171903 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940005D-01
MO Center= -3.7D-02, -2.0D-01, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.174804 5 C s 159 0.155142 6 C s
Vector 31 Occ=2.000000D+00 E=-4.791520D-01
MO Center= -1.7D-01, -1.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.246607 6 C s 130 0.239530 5 C s
198 -0.216417 8 C s 250 0.176387 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632819D-01
MO Center= 2.7D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.173429 8 C s
Vector 33 Occ=2.000000D+00 E=-4.486293D-01
MO Center= -1.4D-01, 5.4D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.218234 5 C px 94 0.206961 4 C px
127 -0.179905 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302611D-01
MO Center= -7.5D-01, 6.8D-01, 5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203150 1 O pz 13 0.163833 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.175192D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.354083 4 C s 159 -0.326676 6 C s
222 -0.250461 9 O pz 251 0.227246 10 O pz
226 -0.225812 9 O pz 255 0.213166 10 O pz
130 -0.204398 5 C s 218 -0.167629 9 O pz
155 -0.151874 6 C s 247 0.151822 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.006131D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.196988 9 O py 280 0.196633 11 N pz
284 0.191445 11 N pz 225 0.189821 9 O py
283 0.168115 11 N py 279 0.158350 11 N py
281 -0.152107 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883138D-01
MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286436 3 O px 7 0.261588 1 O px
11 0.256461 1 O px 69 -0.251056 3 O px
61 -0.191456 3 O px 3 0.175951 1 O px
Vector 38 Occ=2.000000D+00 E=-3.618926D-01
MO Center= 8.8D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.221821 9 O py 225 0.219468 9 O py
281 0.181128 11 N s 155 0.171345 6 C s
279 -0.166578 11 N py 283 -0.167336 11 N py
280 -0.157442 11 N pz 284 -0.156612 11 N pz
217 0.151540 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476452D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.448139 4 C s 67 -0.342744 3 O pz
71 -0.315961 3 O pz 159 -0.280314 6 C s
63 -0.232971 3 O pz 43 -0.198998 2 C s
Vector 40 Occ=0.000000D+00 E=-2.274201D-02
MO Center= 3.3D+00, 4.6D-01, 7.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.848932 2 C s 159 1.740514 6 C s
160 1.392537 6 C px 364 -1.184019 18 H s
130 1.147460 5 C s 374 -1.050784 19 H s
198 0.863103 8 C s 344 -0.787881 16 H s
334 -0.710869 15 H s 101 -0.666541 4 C s
Vector 41 Occ=0.000000D+00 E=-3.381544D-03
MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.460764 4 C s 344 -2.293549 16 H s
198 2.125792 8 C s 314 -1.647228 13 H s
159 -1.380296 6 C s 364 1.224235 18 H s
178 1.155504 7 H s 133 -0.852461 5 C pz
161 0.814357 6 C py 162 -0.607399 6 C pz
Vector 42 Occ=0.000000D+00 E= 5.992508D-03
MO Center= 1.5D+00, 1.1D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.422275 8 C s 334 2.382225 15 H s
161 1.795162 6 C py 130 -1.777571 5 C s
43 -1.478977 2 C s 354 -1.469707 17 H s
131 -1.398532 5 C px 159 -1.403158 6 C s
133 -1.389883 5 C pz 344 -1.289990 16 H s
Vector 43 Occ=0.000000D+00 E= 7.891849D-03
MO Center= 6.6D-01, 1.5D-01, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.331114 8 C s 178 -2.846855 7 H s
374 1.938635 19 H s 43 1.760633 2 C s
162 1.604429 6 C pz 130 -1.414266 5 C s
200 1.260400 8 C py 324 -1.181507 14 H s
159 -1.068799 6 C s 101 0.977955 4 C s
Vector 44 Occ=0.000000D+00 E= 1.943737D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.108602 4 C s 354 2.081785 17 H s
314 -1.870655 13 H s 198 -1.328122 8 C s
159 -1.111939 6 C s 199 -1.025052 8 C px
103 0.800469 4 C py 324 -0.783797 14 H s
43 0.701461 2 C s 131 0.692218 5 C px
Vector 45 Occ=0.000000D+00 E= 3.247830D-02
MO Center= -5.0D-01, 3.0D-02, -7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.716493 6 C s 101 -7.695625 4 C s
130 5.896515 5 C s 198 -5.555817 8 C s
324 3.864044 14 H s 344 -3.414580 16 H s
103 2.804810 4 C py 314 -2.558489 13 H s
131 -2.417880 5 C px 374 2.363248 19 H s
Vector 46 Occ=0.000000D+00 E= 3.332573D-02
MO Center= 1.2D+00, 2.7D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.530676 4 C s 178 3.874734 7 H s
159 -3.764269 6 C s 160 3.292661 6 C px
314 -3.021069 13 H s 344 2.595833 16 H s
43 -2.333166 2 C s 364 -2.331960 18 H s
133 1.855300 5 C pz 161 -1.515875 6 C py
Vector 47 Occ=0.000000D+00 E= 3.617506D-02
MO Center= 8.3D-01, 4.6D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.867396 4 C s 198 -5.517573 8 C s
43 -3.779159 2 C s 314 3.508702 13 H s
334 3.176717 15 H s 324 -2.831964 14 H s
103 -2.615622 4 C py 130 2.517561 5 C s
344 -2.506787 16 H s 354 2.335410 17 H s
Vector 48 Occ=0.000000D+00 E= 4.689614D-02
MO Center= -3.8D-02, 3.1D-02, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.481626 2 C s 198 5.941823 8 C s
130 -5.433503 5 C s 334 4.948390 15 H s
101 -4.651684 4 C s 324 4.602620 14 H s
103 3.329333 4 C py 344 -3.084228 16 H s
304 -2.961550 12 H s 314 -2.778018 13 H s
Vector 49 Occ=0.000000D+00 E= 4.953809D-02
MO Center= -7.2D-01, 5.3D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.229106 4 C s 178 -4.083873 7 H s
131 3.249494 5 C px 344 -3.061819 16 H s
162 3.040331 6 C pz 132 -2.898598 5 C py
334 2.561097 15 H s 102 1.942149 4 C px
200 -1.647122 8 C py 304 1.582591 12 H s
Vector 50 Occ=0.000000D+00 E= 5.503179D-02
MO Center= -2.1D-01, 5.0D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.395402 2 C s 198 -4.043039 8 C s
285 3.466767 11 N s 334 3.020459 15 H s
160 -2.981050 6 C px 178 -2.683244 7 H s
200 -2.490968 8 C py 131 2.440810 5 C px
161 -2.323121 6 C py 132 -2.181995 5 C py
Vector 51 Occ=0.000000D+00 E= 6.711228D-02
MO Center= 1.0D-01, 3.2D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -6.010258 8 C s 43 5.842768 2 C s
178 4.459441 7 H s 101 -3.883180 4 C s
159 3.750389 6 C s 314 3.352263 13 H s
130 3.300392 5 C s 161 -3.279163 6 C py
364 -3.133550 18 H s 334 -2.998335 15 H s
Vector 52 Occ=0.000000D+00 E= 7.897709D-02
MO Center= 6.6D-01, -1.8D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.532309 11 N s 101 -5.216216 4 C s
131 -3.881979 5 C px 160 -3.476016 6 C px
178 3.159278 7 H s 324 -2.876541 14 H s
198 -2.685726 8 C s 374 2.201013 19 H s
130 -2.028869 5 C s 200 -2.004416 8 C py
Vector 53 Occ=0.000000D+00 E= 8.279233D-02
MO Center= -1.1D+00, 2.9D-01, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.162457 4 C s 43 -10.991809 2 C s
130 4.170017 5 C s 46 3.484144 2 C pz
104 3.302479 4 C pz 162 3.291071 6 C pz
200 -3.232115 8 C py 45 3.119429 2 C py
160 -3.083329 6 C px 285 2.580951 11 N s
Vector 54 Occ=0.000000D+00 E= 9.064520D-02
MO Center= 5.3D-02, -1.4D-01, -5.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.524304 4 C s 159 -8.270828 6 C s
43 -7.649299 2 C s 160 -7.435681 6 C px
285 6.194004 11 N s 324 3.831838 14 H s
178 3.759493 7 H s 130 -3.096314 5 C s
314 -2.800519 13 H s 46 2.763853 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.480806D-02
MO Center= 1.5D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.802967 8 C s 43 9.452965 2 C s
130 -7.953876 5 C s 161 7.778018 6 C py
101 -7.182590 4 C s 104 -5.426214 4 C pz
200 3.698935 8 C py 159 -3.067322 6 C s
199 3.036446 8 C px 285 -2.894460 11 N s
Vector 56 Occ=0.000000D+00 E= 9.927662D-02
MO Center= -5.0D-02, 2.8D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.294769 4 C s 159 -6.225039 6 C s
43 4.304347 2 C s 161 -3.798818 6 C py
130 -3.700526 5 C s 102 3.131054 4 C px
131 3.049521 5 C px 72 -2.714046 3 O s
200 2.719397 8 C py 160 1.803329 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041484D-01
MO Center= -5.3D-01, 1.8D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.374171 4 C s 159 -9.108728 6 C s
131 8.092058 5 C px 162 5.388088 6 C pz
102 4.530434 4 C px 43 -3.610167 2 C s
201 -3.601404 8 C pz 161 -3.544014 6 C py
46 3.138210 2 C pz 178 -2.543235 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096056D-01
MO Center= 5.8D-01, 2.0D-01, -9.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.210191 6 C s 130 15.606110 5 C s
198 -14.160641 8 C s 101 -12.063438 4 C s
160 8.005403 6 C px 285 -7.218748 11 N s
162 -5.515464 6 C pz 199 -5.083419 8 C px
102 -4.804166 4 C px 131 -4.193751 5 C px
Vector 59 Occ=0.000000D+00 E= 1.184275D-01
MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.173002 8 C s 43 10.724490 2 C s
161 4.554104 6 C py 314 -4.210715 13 H s
132 3.927730 5 C py 101 -3.832868 4 C s
133 -3.693648 5 C pz 344 -3.679718 16 H s
334 -3.656325 15 H s 200 3.271259 8 C py
Vector 60 Occ=0.000000D+00 E= 1.231642D-01
MO Center= 8.6D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.050390 4 C s 159 -15.791790 6 C s
131 8.660860 5 C px 178 7.472419 7 H s
130 -7.166753 5 C s 43 -4.809869 2 C s
162 -3.536033 6 C pz 102 3.374712 4 C px
304 2.563122 12 H s 133 2.425305 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.306066D-01
MO Center= 5.3D-01, 3.3D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.393302 2 C s 198 -17.370512 8 C s
104 -8.633794 4 C pz 161 -8.118069 6 C py
159 7.680783 6 C s 131 6.981295 5 C px
101 -6.211510 4 C s 178 -5.591852 7 H s
130 5.367584 5 C s 133 4.987811 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355908D-01
MO Center= -6.3D-01, 9.2D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.637055 8 C s 130 -8.406197 5 C s
178 6.922210 7 H s 159 -5.897084 6 C s
132 5.704024 5 C py 161 5.559519 6 C py
101 -5.286098 4 C s 334 -4.875210 15 H s
102 4.262486 4 C px 43 4.036533 2 C s
Vector 63 Occ=0.000000D+00 E= 1.399402D-01
MO Center= 6.6D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.425236 8 C s 159 24.861508 6 C s
130 19.352199 5 C s 101 -17.883114 4 C s
161 -10.865060 6 C py 162 -9.465616 6 C pz
131 -8.489703 5 C px 285 -7.271147 11 N s
133 6.929253 5 C pz 199 -6.836825 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438336D-01
MO Center= 4.0D-02, 1.4D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.623237 8 C s 101 21.424879 4 C s
159 -18.143774 6 C s 43 -16.451879 2 C s
130 -11.597627 5 C s 161 8.037827 6 C py
46 6.665641 2 C pz 200 6.652538 8 C py
104 5.442449 4 C pz 344 5.258763 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476069D-01
MO Center= -4.2D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.339376 14 H s 101 -7.901914 4 C s
103 7.910034 4 C py 130 -5.903651 5 C s
43 4.446454 2 C s 314 -4.440134 13 H s
199 4.167817 8 C px 344 3.901022 16 H s
162 -3.412051 6 C pz 334 -3.211037 15 H s
Vector 66 Occ=0.000000D+00 E= 1.512637D-01
MO Center= 1.0D+00, 9.1D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.006173 4 C s 178 -7.824735 7 H s
162 7.719137 6 C pz 43 -7.391217 2 C s
132 -6.693124 5 C py 103 6.454993 4 C py
160 5.807934 6 C px 285 -5.379954 11 N s
324 5.240319 14 H s 133 -5.200880 5 C pz
Vector 67 Occ=0.000000D+00 E= 1.616022D-01
MO Center= 3.2D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.246099 4 C s 198 8.221283 8 C s
344 7.528115 16 H s 324 -6.946139 14 H s
132 6.693234 5 C py 159 -5.825638 6 C s
160 5.437965 6 C px 133 5.192708 5 C pz
334 -4.980790 15 H s 43 -3.991665 2 C s
Vector 68 Occ=0.000000D+00 E= 1.648809D-01
MO Center= -7.1D-02, 3.9D-01, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.198270 2 C s 198 -15.852902 8 C s
102 11.875012 4 C px 161 -8.927167 6 C py
160 8.314443 6 C px 159 -7.119417 6 C s
46 -6.874166 2 C pz 131 6.741519 5 C px
133 5.719411 5 C pz 314 5.311187 13 H s
Vector 69 Occ=0.000000D+00 E= 1.684353D-01
MO Center= 1.3D+00, -4.5D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.599990 4 C s 159 -20.120922 6 C s
43 -13.337759 2 C s 131 8.626733 5 C px
102 6.917762 4 C px 161 -6.280786 6 C py
198 -5.761467 8 C s 133 4.518844 5 C pz
104 4.337678 4 C pz 132 -3.970817 5 C py
Vector 70 Occ=0.000000D+00 E= 1.736618D-01
MO Center= 8.7D-02, 8.6D-01, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.522226 2 C s 130 -24.000241 5 C s
159 -19.599154 6 C s 198 14.570423 8 C s
131 8.552174 5 C px 102 8.378678 4 C px
334 6.682523 15 H s 132 -5.919166 5 C py
46 -5.727712 2 C pz 324 5.397403 14 H s
Vector 71 Occ=0.000000D+00 E= 1.806235D-01
MO Center= 9.5D-01, 1.5D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.396694 4 C s 43 -19.184919 2 C s
159 -12.017648 6 C s 132 -9.447373 5 C py
104 8.227886 4 C pz 103 7.168074 4 C py
162 5.494306 6 C pz 334 5.253794 15 H s
131 5.035654 5 C px 46 4.580794 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.984689D-01
MO Center= 1.8D+00, 6.7D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.382462 4 C s 159 -25.021820 6 C s
131 14.454278 5 C px 130 -11.076421 5 C s
102 9.840872 4 C px 178 5.739815 7 H s
198 5.511126 8 C s 132 -3.833651 5 C py
133 3.732231 5 C pz 334 -3.295493 15 H s
Vector 73 Occ=0.000000D+00 E= 2.029915D-01
MO Center= 1.1D+00, 4.7D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.388729 4 C s 159 -32.962981 6 C s
198 19.175625 8 C s 130 -18.349419 5 C s
131 15.644139 5 C px 162 12.216417 6 C pz
43 -9.725383 2 C s 102 9.126385 4 C px
285 7.064627 11 N s 178 -6.520936 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130714D-01
MO Center= 1.1D+00, 3.2D-02, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.458735 4 C s 43 -28.044407 2 C s
198 -26.690061 8 C s 130 12.710762 5 C s
161 -10.502534 6 C py 132 -10.041593 5 C py
162 9.424203 6 C pz 104 8.596640 4 C pz
285 8.631972 11 N s 131 7.779344 5 C px
Vector 75 Occ=0.000000D+00 E= 2.187786D-01
MO Center= 9.7D-01, -2.5D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.086362 8 C s 101 12.684874 4 C s
285 -9.386458 11 N s 160 7.803549 6 C px
178 -7.139304 7 H s 162 6.977539 6 C pz
155 6.137729 6 C s 200 5.469669 8 C py
43 -5.068981 2 C s 159 -4.725784 6 C s
Vector 76 Occ=0.000000D+00 E= 2.266195D-01
MO Center= 4.1D-01, 6.0D-02, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.697205 2 C s 198 -7.609577 8 C s
161 -6.821967 6 C py 159 -5.159377 6 C s
162 -4.810199 6 C pz 285 4.178088 11 N s
14 -4.154846 1 O s 199 -4.082388 8 C px
304 -4.073020 12 H s 101 4.002870 4 C s
Vector 77 Occ=0.000000D+00 E= 2.338639D-01
MO Center= -3.1D-01, -6.5D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.370378 8 C s 130 -10.849300 5 C s
159 -9.159289 6 C s 161 7.305077 6 C py
43 5.678612 2 C s 133 -4.741569 5 C pz
194 -3.666778 8 C s 160 3.368997 6 C px
200 3.169229 8 C py 126 2.571750 5 C s
Vector 78 Occ=0.000000D+00 E= 2.419637D-01
MO Center= -1.6D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.658951 4 C s 43 13.421440 2 C s
198 10.501697 8 C s 104 -8.244759 4 C pz
130 -8.038704 5 C s 132 6.973281 5 C py
133 6.106283 5 C pz 334 -4.566536 15 H s
343 3.786667 16 H s 344 3.703837 16 H s
Vector 79 Occ=0.000000D+00 E= 2.454409D-01
MO Center= -3.6D-01, -7.1D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.814858 2 C s 101 -11.331292 4 C s
159 5.329933 6 C s 39 5.196461 2 C s
285 4.850784 11 N s 194 -4.590072 8 C s
14 -4.553124 1 O s 198 -4.303441 8 C s
46 -2.970477 2 C pz 227 2.871736 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547065D-01
MO Center= -4.6D-01, 3.2D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.714852 2 C s 198 -13.724419 8 C s
161 -8.555892 6 C py 101 -6.543073 4 C s
285 5.259152 11 N s 104 -4.692098 4 C pz
133 4.460386 5 C pz 103 -4.432661 4 C py
131 4.315301 5 C px 46 -4.065556 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.626030D-01
MO Center= 4.2D-02, 9.9D-01, 5.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.888030 2 C s 101 -16.051678 4 C s
104 -9.534420 4 C pz 131 9.284630 5 C px
130 -8.294520 5 C s 46 -7.528732 2 C pz
344 -6.710490 16 H s 44 5.922875 2 C px
14 -5.823872 1 O s 133 -5.572500 5 C pz
Vector 82 Occ=0.000000D+00 E= 2.656400D-01
MO Center= 3.1D-01, 4.4D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.572254 6 C s 130 15.814638 5 C s
198 -11.051382 8 C s 101 -10.921222 4 C s
285 -9.161195 11 N s 103 7.665312 4 C py
102 -5.656482 4 C px 126 -5.450078 5 C s
132 -4.974433 5 C py 314 -4.468084 13 H s
Vector 83 Occ=0.000000D+00 E= 2.726473D-01
MO Center= 9.2D-01, -7.6D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.052908 6 C s 285 -9.712411 11 N s
101 -8.896984 4 C s 178 -6.233830 7 H s
130 5.569421 5 C s 160 5.477069 6 C px
131 -5.315027 5 C px 198 4.441050 8 C s
133 -4.222923 5 C pz 132 -4.023459 5 C py
Vector 84 Occ=0.000000D+00 E= 2.829763D-01
MO Center= 2.8D-01, -6.6D-01, 5.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.991257 4 C s 159 -25.262028 6 C s
43 -19.417315 2 C s 198 15.612685 8 C s
130 -11.392131 5 C s 162 8.865956 6 C pz
104 8.666363 4 C pz 161 8.439477 6 C py
285 6.913626 11 N s 131 6.641679 5 C px
Vector 85 Occ=0.000000D+00 E= 2.911732D-01
MO Center= 3.2D-01, -2.5D-01, -6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.958945 8 C s 159 -24.011886 6 C s
130 -19.516509 5 C s 101 19.281702 4 C s
285 13.813189 11 N s 162 12.178753 6 C pz
160 -10.047088 6 C px 43 -8.247180 2 C s
161 7.907256 6 C py 178 -7.625034 7 H s
Vector 86 Occ=0.000000D+00 E= 2.949141D-01
MO Center= -3.2D-01, 6.2D-02, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.038287 4 C s 159 -33.966711 6 C s
198 22.331447 8 C s 130 -18.587495 5 C s
43 -12.132045 2 C s 131 6.804680 5 C px
285 6.665807 11 N s 200 6.229025 8 C py
102 5.695428 4 C px 104 4.592448 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011648D-01
MO Center= -1.9D-01, -4.4D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.202711 4 C s 43 -12.755684 2 C s
160 -8.239756 6 C px 285 7.744633 11 N s
103 7.308311 4 C py 159 -6.109254 6 C s
324 5.949020 14 H s 198 -5.782213 8 C s
132 -5.737420 5 C py 162 5.364569 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.072339D-01
MO Center= 4.7D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.553704 11 N s 198 -4.501630 8 C s
131 -4.327551 5 C px 200 -4.231858 8 C py
101 -4.179311 4 C s 353 -3.770047 17 H s
43 3.605111 2 C s 363 -3.335639 18 H s
103 -3.274327 4 C py 159 3.067114 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111680D-01
MO Center= -3.0D-01, -5.8D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.048155 4 C s 159 -12.376514 6 C s
198 10.971792 8 C s 43 -6.712457 2 C s
160 6.471965 6 C px 103 -6.010587 4 C py
161 6.005236 6 C py 285 -5.650992 11 N s
130 -5.385631 5 C s 303 5.089166 12 H s
Vector 90 Occ=0.000000D+00 E= 3.157442D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.510091 4 C s 43 -8.504388 2 C s
159 -8.494767 6 C s 160 7.459205 6 C px
198 4.721287 8 C s 130 -4.368006 5 C s
14 3.782768 1 O s 324 -3.577324 14 H s
39 -3.545595 2 C s 304 3.555247 12 H s
Vector 91 Occ=0.000000D+00 E= 3.227941D-01
MO Center= -1.9D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.057789 4 C s 162 8.468743 6 C pz
198 -7.798828 8 C s 159 -6.354017 6 C s
43 -5.986982 2 C s 161 -4.520974 6 C py
324 -4.472899 14 H s 178 -4.294033 7 H s
256 4.149605 10 O s 103 -3.679416 4 C py
Vector 92 Occ=0.000000D+00 E= 3.283181D-01
MO Center= -3.2D-01, 2.0D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.904709 4 C s 43 -22.864746 2 C s
159 -14.108420 6 C s 162 10.088007 6 C pz
160 -8.873981 6 C px 198 7.715355 8 C s
303 7.109365 12 H s 131 5.892788 5 C px
104 4.782596 4 C pz 14 -4.607223 1 O s
Vector 93 Occ=0.000000D+00 E= 3.316136D-01
MO Center= -1.7D-01, 1.1D+00, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.746744 4 C s 43 -13.206710 2 C s
159 -6.729041 6 C s 178 5.069868 7 H s
130 5.021366 5 C s 162 -4.995469 6 C pz
103 -4.702639 4 C py 256 -4.706235 10 O s
39 -4.339312 2 C s 104 4.172134 4 C pz
Vector 94 Occ=0.000000D+00 E= 3.411180D-01
MO Center= -8.1D-01, -5.8D-01, 7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.989820 8 C s 43 -8.431405 2 C s
103 8.383293 4 C py 161 8.379732 6 C py
102 -6.782614 4 C px 314 -6.639634 13 H s
101 -4.904723 4 C s 160 -4.540643 6 C px
201 4.270165 8 C pz 131 -4.234071 5 C px
Vector 95 Occ=0.000000D+00 E= 3.424312D-01
MO Center= -7.6D-01, -1.9D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.415525 4 C s 159 -18.379059 6 C s
198 17.551536 8 C s 130 -9.933308 5 C s
160 7.555825 6 C px 285 -6.717540 11 N s
161 5.485050 6 C py 102 4.451548 4 C px
256 -3.816502 10 O s 162 3.676386 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.566677D-01
MO Center= -8.4D-01, 9.3D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.776250 11 N s 43 7.053234 2 C s
178 6.101659 7 H s 101 5.673634 4 C s
162 -5.674619 6 C pz 46 -5.388309 2 C pz
160 -5.080147 6 C px 131 5.026601 5 C px
102 4.993075 4 C px 227 -4.389652 9 O s
Vector 97 Occ=0.000000D+00 E= 3.657037D-01
MO Center= -8.7D-01, 5.5D-01, 9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.687305 2 C s 285 13.062912 11 N s
101 -12.188792 4 C s 160 -5.632497 6 C px
130 -5.602626 5 C s 104 -5.022792 4 C pz
103 4.310187 4 C py 303 3.871763 12 H s
353 -3.451398 17 H s 72 -3.413315 3 O s
Vector 98 Occ=0.000000D+00 E= 3.776513D-01
MO Center= -9.5D-02, 7.9D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.721555 5 C s 198 -26.590172 8 C s
159 22.980764 6 C s 43 -19.094996 2 C s
101 17.821775 4 C s 161 -9.373186 6 C py
285 -7.957465 11 N s 178 -6.841465 7 H s
46 6.629635 2 C pz 177 -6.457511 7 H s
Vector 99 Occ=0.000000D+00 E= 3.840770D-01
MO Center= -3.5D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.736267 2 C s 130 -13.284179 5 C s
159 -12.533460 6 C s 72 -7.078124 3 O s
198 6.095051 8 C s 102 5.940068 4 C px
131 5.505513 5 C px 46 -4.741683 2 C pz
285 -4.713211 11 N s 324 4.484390 14 H s
Vector 100 Occ=0.000000D+00 E= 3.939398D-01
MO Center= 6.3D-01, -6.1D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.051138 4 C s 159 -24.537268 6 C s
256 14.488158 10 O s 198 -13.632536 8 C s
131 12.307029 5 C px 102 10.274110 4 C px
285 10.142825 11 N s 162 8.837144 6 C pz
132 -7.814174 5 C py 130 -7.644047 5 C s
Vector 101 Occ=0.000000D+00 E= 4.033972D-01
MO Center= -5.0D-01, -6.3D-01, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.521902 4 C s 159 -17.833488 6 C s
130 -10.970203 5 C s 285 10.791660 11 N s
162 9.183744 6 C pz 256 8.582530 10 O s
43 -7.660274 2 C s 132 -7.048885 5 C py
131 6.775182 5 C px 103 5.690208 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140179D-01
MO Center= -5.3D-02, -2.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.271136 4 C s 159 -21.571756 6 C s
198 -15.444053 8 C s 285 14.768174 11 N s
131 11.742905 5 C px 102 10.410189 4 C px
43 9.904583 2 C s 14 -9.722572 1 O s
161 -8.814806 6 C py 130 -7.782262 5 C s
Vector 103 Occ=0.000000D+00 E= 4.216570D-01
MO Center= -4.0D-01, -1.9D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.521251 2 C s 101 -24.513566 4 C s
14 -14.288831 1 O s 159 9.109366 6 C s
303 8.586375 12 H s 39 7.562260 2 C s
227 -5.369340 9 O s 285 -5.227378 11 N s
45 -4.322652 2 C py 198 4.234108 8 C s
Vector 104 Occ=0.000000D+00 E= 4.350173D-01
MO Center= -2.3D-01, 2.8D-01, 9.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.977503 4 C s 159 -12.130337 6 C s
14 -6.006157 1 O s 102 5.301293 4 C px
130 -5.224354 5 C s 131 4.875996 5 C px
285 4.776570 11 N s 126 -4.620675 5 C s
132 -4.601681 5 C py 256 -2.836416 10 O s
Vector 105 Occ=0.000000D+00 E= 4.503770D-01
MO Center= 1.9D-01, -5.2D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.460986 4 C s 285 8.680485 11 N s
256 -5.851050 10 O s 162 5.192360 6 C pz
43 -5.035443 2 C s 160 -4.892123 6 C px
39 4.777040 2 C s 303 -4.594040 12 H s
159 -4.499683 6 C s 198 4.065847 8 C s
Vector 106 Occ=0.000000D+00 E= 4.650778D-01
MO Center= -5.1D-01, 3.3D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.719656 2 C s 198 -8.626096 8 C s
14 -7.940110 1 O s 285 -6.726357 11 N s
39 6.225915 2 C s 101 -6.032627 4 C s
103 5.788479 4 C py 227 5.567673 9 O s
132 -5.284578 5 C py 160 4.645990 6 C px
Vector 107 Occ=0.000000D+00 E= 4.695220D-01
MO Center= -1.6D-01, 3.5D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.355038 8 C s 159 -23.325518 6 C s
130 -20.874783 5 C s 101 13.420155 4 C s
97 10.281488 4 C s 200 7.893261 8 C py
43 6.907555 2 C s 161 6.902002 6 C py
227 -6.301262 9 O s 131 6.205407 5 C px
Vector 108 Occ=0.000000D+00 E= 4.769171D-01
MO Center= 9.3D-01, 1.5D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.235827 8 C s 256 -6.169562 10 O s
194 5.577540 8 C s 155 4.711530 6 C s
126 4.679314 5 C s 101 -4.399330 4 C s
285 -4.224509 11 N s 161 4.138078 6 C py
200 4.134084 8 C py 227 -3.951422 9 O s
Vector 109 Occ=0.000000D+00 E= 4.959857D-01
MO Center= -8.3D-01, 9.2D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.648714 3 O s 39 -5.524818 2 C s
43 -5.351834 2 C s 101 -4.742711 4 C s
103 4.473924 4 C py 133 -4.370086 5 C pz
155 4.306042 6 C s 41 -3.446574 2 C py
344 -3.292416 16 H s 194 -3.252557 8 C s
Vector 110 Occ=0.000000D+00 E= 5.040956D-01
MO Center= -4.1D-03, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.731044 2 C s 155 9.406388 6 C s
194 -7.272124 8 C s 133 -5.787766 5 C pz
39 5.482792 2 C s 14 -5.078642 1 O s
344 -4.333274 16 H s 72 -3.890545 3 O s
131 3.648834 5 C px 162 3.520993 6 C pz
center of mass
--------------
x = -0.04503007 y = -0.02531857 z = 0.03848628
moments of inertia (a.u.)
------------------
1480.132716400240 514.028595507793 420.046655004711
514.028595507793 1522.446096224621 -317.110032993189
420.046655004711 -317.110032993189 2186.263655665145
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.102353 -0.193762 -0.193762 2.489877
1 0 1 0 0.128595 -0.478038 -0.478038 1.084671
1 0 0 1 -1.021887 -0.157798 -0.157798 -0.706291
2 2 0 0 -40.069365 -326.454606 -326.454606 612.839847
2 1 1 0 3.685685 132.038968 132.038968 -260.392251
2 1 0 1 5.496926 108.743619 108.743619 -211.990313
2 0 2 0 -54.051037 -306.070215 -306.070215 558.089392
2 0 1 1 -6.606161 -78.810202 -78.810202 151.014242
2 0 0 2 -46.753231 -134.918526 -134.918526 223.083821
Line search:
step= 1.00 grad=-9.4D-06 hess=-2.5D-04 energy= -551.617609 mode=negative
new step= 2.00 predicted energy= -551.618373
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.72248977 0.13024627 1.45577500
2 C 6.0000 -1.51729161 1.24698674 0.74886047
3 O 8.0000 -1.63588099 2.32961656 1.24675185
4 C 6.0000 -1.07827293 1.05916064 -0.69446344
5 C 6.0000 0.45049209 1.00652955 -0.79294883
6 C 6.0000 1.12855791 -0.10321166 0.02702468
7 H 1.0000 0.87342443 0.02370722 1.08040910
8 C 6.0000 0.56996067 -1.46368988 -0.39902283
9 O 8.0000 -0.53106678 -1.84415706 -0.08071762
10 O 8.0000 1.36399263 -2.17810409 -1.17548596
11 N 7.0000 2.57201386 -0.08068486 -0.21261996
12 H 1.0000 -1.48290914 -0.65969996 0.93515743
13 H 1.0000 -1.42883002 1.92658936 -1.24726879
14 H 1.0000 -1.52554803 0.16482383 -1.12350060
15 H 1.0000 0.85491941 1.95777860 -0.44249564
16 H 1.0000 0.74076787 0.89044995 -1.83966435
17 H 1.0000 2.20147023 -1.67548413 -1.23529402
18 H 1.0000 3.09538812 -0.30502291 0.62354586
19 H 1.0000 2.87807255 0.82880467 -0.53236204
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.2050033718
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5094994638 1.0631944388 -0.6850753142
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.12325E-06
Largest S eigenvalue : 6.12325E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.12D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 726.7
Time prior to 1st pass: 726.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176037395 -1.12D+03 3.48D-05 4.99D-05 732.7
d= 0,ls=0.0,diis 2 -551.6176114745 -7.74D-06 6.00D-06 1.87D-06 738.5
d= 0,ls=0.0,diis 3 -551.6176118141 -3.40D-07 1.91D-06 8.15D-07 744.4
Total DFT energy = -551.617611814114
One electron energy = -1889.538851968531
Coulomb energy = 836.381898075873
Exchange-Corr. energy = -71.665661293252
Nuclear repulsion energy = 573.205003371796
Numeric. integr. density = 78.000037729647
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056986D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566379 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263735D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.398119 10 O s 219 0.249851 9 O s
252 0.245745 10 O s 190 0.228466 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226626D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389324 1 O s 64 0.264524 3 O s
10 0.234000 1 O s 35 0.233600 2 C s
68 0.155527 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174650D+00
MO Center= 2.7D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.404507 9 O s 248 -0.306504 10 O s
223 0.298623 9 O s 252 -0.200140 10 O s
Vector 14 Occ=2.000000D+00 E=-1.139018D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.393986 3 O s 6 -0.331378 1 O s
68 0.270321 3 O s 10 -0.215131 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053134D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419356 11 N s 281 0.227431 11 N s
151 0.223389 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240296D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304995 5 C s 93 0.265903 4 C s
277 -0.174089 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335036D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288928 6 C s 93 0.263312 4 C s
190 -0.161913 8 C s 277 0.162263 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588071D-01
MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298640 5 C s 190 -0.202475 8 C s
93 -0.167640 4 C s 35 -0.163669 2 C s
Vector 19 Occ=2.000000D+00 E=-7.215224D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259727 10 O px 190 -0.193094 8 C s
245 0.174760 10 O px 253 0.165171 10 O px
155 0.154148 6 C s
Vector 20 Occ=2.000000D+00 E=-6.954949D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284825 1 O py 35 0.249976 2 C s
4 0.191616 1 O py 12 0.175585 1 O py
Vector 21 Occ=2.000000D+00 E=-6.436646D-01
MO Center= 6.6D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.154985 8 C s
Vector 22 Occ=2.000000D+00 E=-6.235062D-01
MO Center= 1.4D+00, 6.8D-02, -4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170321 11 N pz 362 0.162290 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028272D-01
MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.183321 11 N px 152 0.168747 6 C px
Vector 24 Occ=2.000000D+00 E=-5.914099D-01
MO Center= -3.2D-01, 3.4D-01, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.173439 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772824D-01
MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.203064 9 O px 101 0.155858 4 C s
224 0.152036 9 O px
Vector 26 Occ=2.000000D+00 E=-5.533339D-01
MO Center= 4.3D-01, -7.0D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177221 10 O pz 191 0.171136 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421849D-01
MO Center= -7.9D-01, 4.5D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.245055 4 C s 9 -0.186079 1 O pz
66 0.160485 3 O py 43 -0.153409 2 C s
159 -0.151175 6 C s
Vector 28 Occ=2.000000D+00 E=-5.318218D-01
MO Center= -5.4D-01, 7.0D-01, 4.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.226758 4 C s 159 -0.175468 6 C s
36 -0.162546 2 C px
Vector 29 Occ=2.000000D+00 E=-5.220762D-01
MO Center= -2.8D-01, 5.4D-01, 4.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.172160 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940366D-01
MO Center= -3.7D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.175278 5 C s 159 0.156043 6 C s
Vector 31 Occ=2.000000D+00 E=-4.791969D-01
MO Center= -1.6D-01, -1.6D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.246361 6 C s 130 0.238511 5 C s
198 -0.215578 8 C s 250 0.176527 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632652D-01
MO Center= 2.8D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.173630 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484568D-01
MO Center= -1.4D-01, 5.5D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.218744 5 C px 94 0.207469 4 C px
127 -0.180254 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302208D-01
MO Center= -7.6D-01, 6.8D-01, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203311 1 O pz 13 0.163939 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.175168D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.353734 4 C s 159 -0.328060 6 C s
222 -0.250467 9 O pz 226 -0.225872 9 O pz
251 0.226997 10 O pz 255 0.212972 10 O pz
130 -0.204691 5 C s 218 -0.167639 9 O pz
155 -0.152220 6 C s 247 0.151653 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.005957D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.196679 9 O py 280 0.197487 11 N pz
284 0.192218 11 N pz 225 0.189526 9 O py
283 0.167427 11 N py 279 0.157577 11 N py
281 -0.152502 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882981D-01
MO Center= -1.5D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286255 3 O px 7 0.261395 1 O px
11 0.256275 1 O px 69 -0.250875 3 O px
61 -0.191335 3 O px 3 0.175815 1 O px
Vector 38 Occ=2.000000D+00 E=-3.619769D-01
MO Center= 8.8D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222219 9 O py 225 0.219874 9 O py
281 0.181317 11 N s 155 0.170981 6 C s
279 -0.165769 11 N py 283 -0.166484 11 N py
280 -0.157701 11 N pz 284 -0.156763 11 N pz
217 0.151813 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476146D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.447159 4 C s 67 -0.342668 3 O pz
71 -0.315904 3 O pz 159 -0.279904 6 C s
63 -0.232926 3 O pz 43 -0.199752 2 C s
Vector 40 Occ=0.000000D+00 E=-2.274065D-02
MO Center= 3.3D+00, 4.6D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.852669 2 C s 159 1.748087 6 C s
160 1.393218 6 C px 364 -1.185357 18 H s
130 1.147389 5 C s 374 -1.051197 19 H s
198 0.859099 8 C s 344 -0.785812 16 H s
334 -0.709468 15 H s 101 -0.670888 4 C s
Vector 41 Occ=0.000000D+00 E=-3.365105D-03
MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.469330 4 C s 344 -2.292045 16 H s
198 2.132018 8 C s 314 -1.649209 13 H s
159 -1.384733 6 C s 364 1.224662 18 H s
178 1.152459 7 H s 133 -0.850686 5 C pz
161 0.814374 6 C py 162 -0.604704 6 C pz
Vector 42 Occ=0.000000D+00 E= 5.920940D-03
MO Center= 1.5D+00, 1.0D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.403320 8 C s 334 2.373217 15 H s
161 1.787673 6 C py 130 -1.762622 5 C s
43 -1.468357 2 C s 354 -1.461100 17 H s
131 -1.394630 5 C px 159 -1.397854 6 C s
133 -1.386979 5 C pz 344 -1.293484 16 H s
Vector 43 Occ=0.000000D+00 E= 7.914950D-03
MO Center= 6.6D-01, 1.5D-01, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.320596 8 C s 178 -2.847840 7 H s
374 1.940060 19 H s 43 1.768419 2 C s
162 1.601399 6 C pz 130 -1.405451 5 C s
200 1.258843 8 C py 324 -1.179880 14 H s
159 -1.060303 6 C s 101 0.964321 4 C s
Vector 44 Occ=0.000000D+00 E= 1.933232D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.080596 4 C s 354 2.087070 17 H s
314 -1.872316 13 H s 198 -1.319439 8 C s
159 -1.098282 6 C s 199 -1.021587 8 C px
103 0.807938 4 C py 324 -0.768986 14 H s
43 0.727927 2 C s 131 0.700918 5 C px
Vector 45 Occ=0.000000D+00 E= 3.249173D-02
MO Center= -5.0D-01, 3.4D-02, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.674382 6 C s 101 -7.600505 4 C s
130 5.860301 5 C s 198 -5.548706 8 C s
324 3.875982 14 H s 344 -3.373896 16 H s
103 2.829750 4 C py 314 -2.612685 13 H s
131 -2.401215 5 C px 374 2.365249 19 H s
Vector 46 Occ=0.000000D+00 E= 3.328811D-02
MO Center= 1.2D+00, 2.8D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.663018 4 C s 159 -3.901716 6 C s
178 3.901076 7 H s 160 3.322213 6 C px
314 -2.974327 13 H s 344 2.627449 16 H s
364 -2.323048 18 H s 43 -2.305732 2 C s
133 1.872676 5 C pz 161 -1.534472 6 C py
Vector 47 Occ=0.000000D+00 E= 3.617692D-02
MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.810568 4 C s 198 -5.505294 8 C s
43 -3.763273 2 C s 314 3.508405 13 H s
334 3.196156 15 H s 324 -2.817167 14 H s
103 -2.608350 4 C py 130 2.534402 5 C s
344 -2.546692 16 H s 354 2.349599 17 H s
Vector 48 Occ=0.000000D+00 E= 4.693064D-02
MO Center= -5.0D-02, 1.7D-02, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.510670 2 C s 198 5.973964 8 C s
130 -5.438563 5 C s 334 4.917208 15 H s
101 -4.741402 4 C s 324 4.602616 14 H s
103 3.320256 4 C py 344 -3.075380 16 H s
304 -2.981731 12 H s 161 2.771581 6 C py
Vector 49 Occ=0.000000D+00 E= 4.958813D-02
MO Center= -7.0D-01, 5.2D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.188293 4 C s 178 -4.127931 7 H s
131 3.277647 5 C px 162 3.076112 6 C pz
344 -3.072057 16 H s 132 -2.938878 5 C py
334 2.626041 15 H s 102 1.962955 4 C px
200 -1.654574 8 C py 133 -1.564684 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.506203D-02
MO Center= -2.3D-01, 5.2D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.392175 2 C s 198 -3.993780 8 C s
285 3.455453 11 N s 334 3.009508 15 H s
160 -2.971337 6 C px 178 -2.648911 7 H s
200 -2.466198 8 C py 131 2.387664 5 C px
161 -2.292911 6 C py 132 -2.149264 5 C py
Vector 51 Occ=0.000000D+00 E= 6.714091D-02
MO Center= 1.0D-01, 3.2D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -6.058833 8 C s 43 5.818969 2 C s
178 4.456369 7 H s 101 -3.825708 4 C s
159 3.754601 6 C s 314 3.372559 13 H s
130 3.307849 5 C s 161 -3.310680 6 C py
364 -3.133498 18 H s 334 -3.020200 15 H s
Vector 52 Occ=0.000000D+00 E= 7.897473D-02
MO Center= 6.6D-01, -1.8D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.527183 11 N s 101 -5.266227 4 C s
131 -3.895503 5 C px 160 -3.469888 6 C px
178 3.165023 7 H s 324 -2.869867 14 H s
198 -2.729596 8 C s 374 2.195351 19 H s
130 -2.013901 5 C s 200 -2.011224 8 C py
Vector 53 Occ=0.000000D+00 E= 8.280597D-02
MO Center= -1.1D+00, 2.9D-01, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.164837 4 C s 43 -11.009723 2 C s
130 4.155012 5 C s 46 3.494225 2 C pz
104 3.306050 4 C pz 162 3.299246 6 C pz
200 -3.226389 8 C py 45 3.116655 2 C py
160 -3.103153 6 C px 285 2.612750 11 N s
Vector 54 Occ=0.000000D+00 E= 9.064219D-02
MO Center= 5.3D-02, -1.4D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.546899 4 C s 159 -8.312049 6 C s
43 -7.678562 2 C s 160 -7.439970 6 C px
285 6.211639 11 N s 324 3.845642 14 H s
178 3.766777 7 H s 130 -3.087683 5 C s
314 -2.798503 13 H s 46 2.764638 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.481303D-02
MO Center= 1.5D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.806702 8 C s 43 9.404426 2 C s
130 -7.955654 5 C s 161 7.806111 6 C py
101 -7.183156 4 C s 104 -5.411025 4 C pz
200 3.694839 8 C py 159 -3.066217 6 C s
199 3.041501 8 C px 324 -2.894636 14 H s
Vector 56 Occ=0.000000D+00 E= 9.928167D-02
MO Center= -5.0D-02, 2.8D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.288428 4 C s 159 -6.247354 6 C s
43 4.314963 2 C s 161 -3.779452 6 C py
130 -3.704838 5 C s 102 3.125102 4 C px
131 3.043222 5 C px 72 -2.714165 3 O s
200 2.722078 8 C py 160 1.809890 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041725D-01
MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.288485 4 C s 159 -9.109953 6 C s
131 8.058043 5 C px 162 5.390116 6 C pz
102 4.513749 4 C px 201 -3.599669 8 C pz
43 -3.575148 2 C s 161 -3.520562 6 C py
46 3.134483 2 C pz 178 -2.553488 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096322D-01
MO Center= 5.8D-01, 2.0D-01, -9.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.324208 6 C s 130 15.626429 5 C s
198 -14.261229 8 C s 101 -12.116437 4 C s
160 7.985181 6 C px 285 -7.233863 11 N s
162 -5.531251 6 C pz 199 -5.089391 8 C px
102 -4.809332 4 C px 200 -4.232079 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184752D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.166640 8 C s 43 10.705241 2 C s
161 4.561302 6 C py 314 -4.214252 13 H s
132 3.927196 5 C py 101 -3.875315 4 C s
133 -3.697872 5 C pz 344 -3.672867 16 H s
334 -3.652118 15 H s 200 3.269968 8 C py
Vector 60 Occ=0.000000D+00 E= 1.232034D-01
MO Center= 8.7D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.141423 4 C s 159 -15.921843 6 C s
131 8.666968 5 C px 178 7.498677 7 H s
130 -7.198165 5 C s 43 -4.883453 2 C s
162 -3.527864 6 C pz 102 3.386950 4 C px
304 2.556135 12 H s 133 2.408164 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.306206D-01
MO Center= 5.3D-01, 3.9D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.383469 2 C s 198 -17.259319 8 C s
104 -8.629802 4 C pz 161 -8.085319 6 C py
159 7.537989 6 C s 131 7.045861 5 C px
101 -6.052944 4 C s 178 -5.608420 7 H s
130 5.231174 5 C s 133 4.985888 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.356217D-01
MO Center= -6.3D-01, 9.1D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.592027 8 C s 130 -8.403778 5 C s
178 6.864225 7 H s 159 -5.908624 6 C s
132 5.680291 5 C py 161 5.527797 6 C py
101 -5.251221 4 C s 334 -4.869500 15 H s
102 4.283566 4 C px 43 4.074944 2 C s
Vector 63 Occ=0.000000D+00 E= 1.399335D-01
MO Center= 6.3D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.316267 8 C s 159 24.793447 6 C s
130 19.212777 5 C s 101 -17.763095 4 C s
161 -10.832685 6 C py 162 -9.452150 6 C pz
131 -8.441869 5 C px 285 -7.283441 11 N s
133 6.925359 5 C pz 199 -6.842835 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438866D-01
MO Center= 3.7D-02, 1.5D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.673667 8 C s 101 21.294623 4 C s
159 -18.195774 6 C s 43 -16.408557 2 C s
130 -11.595750 5 C s 161 8.065036 6 C py
46 6.650374 2 C pz 200 6.658726 8 C py
104 5.451729 4 C pz 344 5.290582 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475864D-01
MO Center= -4.2D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.358466 14 H s 101 -7.920998 4 C s
103 7.931054 4 C py 130 -5.813035 5 C s
43 4.453378 2 C s 314 -4.467768 13 H s
199 4.185454 8 C px 344 3.861558 16 H s
162 -3.390067 6 C pz 334 -3.181210 15 H s
Vector 66 Occ=0.000000D+00 E= 1.512953D-01
MO Center= 1.0D+00, 9.1D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.260253 4 C s 178 -7.865996 7 H s
162 7.738515 6 C pz 43 -7.584137 2 C s
132 -6.670470 5 C py 103 6.414325 4 C py
160 5.865854 6 C px 285 -5.394626 11 N s
133 -5.193969 5 C pz 324 5.164147 14 H s
Vector 67 Occ=0.000000D+00 E= 1.616255D-01
MO Center= 3.8D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.881086 4 C s 198 8.321681 8 C s
344 7.533728 16 H s 324 -6.948099 14 H s
132 6.758371 5 C py 159 -5.707550 6 C s
160 5.382476 6 C px 133 5.169715 5 C pz
334 -4.986514 15 H s 43 -3.839844 2 C s
Vector 68 Occ=0.000000D+00 E= 1.650015D-01
MO Center= -8.2D-02, 3.9D-01, 2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.336571 2 C s 198 -15.791382 8 C s
102 11.940551 4 C px 161 -8.952578 6 C py
160 8.364951 6 C px 159 -7.280562 6 C s
46 -6.904512 2 C pz 131 6.802000 5 C px
133 5.754591 5 C pz 314 5.298978 13 H s
Vector 69 Occ=0.000000D+00 E= 1.684136D-01
MO Center= 1.3D+00, -4.5D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.527093 4 C s 159 -19.980118 6 C s
43 -13.610008 2 C s 131 8.482118 5 C px
102 6.769160 4 C px 161 -6.280900 6 C py
198 -5.721345 8 C s 133 4.550204 5 C pz
104 4.381155 4 C pz 132 -3.858491 5 C py
Vector 70 Occ=0.000000D+00 E= 1.737335D-01
MO Center= 1.0D-01, 8.7D-01, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.251809 2 C s 130 -24.001356 5 C s
159 -19.759267 6 C s 198 14.677352 8 C s
131 8.589917 5 C px 102 8.376161 4 C px
334 6.732092 15 H s 132 -5.987165 5 C py
46 -5.658476 2 C pz 324 5.426351 14 H s
Vector 71 Occ=0.000000D+00 E= 1.807420D-01
MO Center= 9.5D-01, 1.5D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.805724 4 C s 43 -19.336495 2 C s
159 -12.257854 6 C s 132 -9.487484 5 C py
104 8.247726 4 C pz 103 7.144924 4 C py
162 5.567614 6 C pz 334 5.210082 15 H s
131 5.165006 5 C px 46 4.592852 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.984645D-01
MO Center= 1.8D+00, 6.7D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.184442 4 C s 159 -25.046012 6 C s
131 14.397265 5 C px 130 -11.078260 5 C s
102 9.821251 4 C px 178 5.790067 7 H s
198 5.627621 8 C s 133 3.758235 5 C pz
132 -3.733958 5 C py 334 -3.357782 15 H s
Vector 73 Occ=0.000000D+00 E= 2.029823D-01
MO Center= 1.1D+00, 4.7D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.377630 4 C s 159 -33.009337 6 C s
198 19.201668 8 C s 130 -18.230166 5 C s
131 15.634343 5 C px 162 12.266098 6 C pz
43 -9.777226 2 C s 102 9.103203 4 C px
285 7.091809 11 N s 178 -6.556748 7 H s
Vector 74 Occ=0.000000D+00 E= 2.131465D-01
MO Center= 1.1D+00, 3.0D-02, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.295599 4 C s 43 -27.955926 2 C s
198 -26.676639 8 C s 130 12.735470 5 C s
161 -10.461572 6 C py 132 -10.023399 5 C py
162 9.359337 6 C pz 104 8.565424 4 C pz
285 8.603497 11 N s 131 7.758052 5 C px
Vector 75 Occ=0.000000D+00 E= 2.187535D-01
MO Center= 9.7D-01, -2.5D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.994718 8 C s 101 12.582500 4 C s
285 -9.428351 11 N s 160 7.817121 6 C px
178 -7.145593 7 H s 162 6.971258 6 C pz
155 6.159304 6 C s 200 5.442860 8 C py
43 -5.189516 2 C s 159 -4.595647 6 C s
Vector 76 Occ=0.000000D+00 E= 2.266309D-01
MO Center= 4.0D-01, 5.6D-02, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.551769 2 C s 198 -7.695379 8 C s
161 -6.873900 6 C py 159 -5.098421 6 C s
162 -4.799806 6 C pz 14 -4.139676 1 O s
101 4.097004 4 C s 285 4.115832 11 N s
199 -4.089653 8 C px 304 -4.084318 12 H s
Vector 77 Occ=0.000000D+00 E= 2.338846D-01
MO Center= -3.0D-01, -6.4D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.291941 8 C s 130 -10.774971 5 C s
159 -9.247480 6 C s 161 7.277371 6 C py
43 5.439814 2 C s 133 -4.738293 5 C pz
194 -3.608178 8 C s 160 3.389234 6 C px
200 3.150495 8 C py 126 2.574025 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420126D-01
MO Center= -1.6D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.725546 4 C s 43 13.566234 2 C s
198 10.558026 8 C s 104 -8.244536 4 C pz
130 -8.123878 5 C s 132 7.002627 5 C py
133 6.073217 5 C pz 334 -4.567593 15 H s
343 3.791503 16 H s 344 3.714284 16 H s
Vector 79 Occ=0.000000D+00 E= 2.454348D-01
MO Center= -3.6D-01, -7.2D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.815876 2 C s 101 -11.145585 4 C s
159 5.260431 6 C s 39 5.219573 2 C s
285 4.878935 11 N s 194 -4.604267 8 C s
14 -4.566643 1 O s 198 -4.417218 8 C s
46 -2.986957 2 C pz 227 2.874593 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547509D-01
MO Center= -4.6D-01, 3.1D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.603637 2 C s 198 -13.760536 8 C s
161 -8.554584 6 C py 101 -6.452974 4 C s
285 5.180725 11 N s 104 -4.662170 4 C pz
103 -4.418495 4 C py 133 4.432131 5 C pz
131 4.328065 5 C px 46 -4.042385 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.626432D-01
MO Center= 4.7D-02, 9.9D-01, -3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.008894 2 C s 101 -15.891809 4 C s
104 -9.534332 4 C pz 131 9.349262 5 C px
130 -8.711265 5 C s 46 -7.570966 2 C pz
344 -6.698918 16 H s 44 5.922473 2 C px
14 -5.859063 1 O s 102 5.551203 4 C px
Vector 82 Occ=0.000000D+00 E= 2.657348D-01
MO Center= 2.9D-01, 4.4D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.501762 6 C s 130 15.561112 5 C s
101 -11.094351 4 C s 198 -10.901584 8 C s
285 -9.246621 11 N s 103 7.716418 4 C py
102 -5.510332 4 C px 126 -5.459023 5 C s
132 -5.078826 5 C py 314 -4.468448 13 H s
Vector 83 Occ=0.000000D+00 E= 2.727299D-01
MO Center= 9.3D-01, -7.6D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.983111 6 C s 285 -9.725349 11 N s
101 -8.843149 4 C s 178 -6.228007 7 H s
160 5.550471 6 C px 130 5.469420 5 C s
131 -5.351350 5 C px 198 4.601285 8 C s
133 -4.254997 5 C pz 132 -3.991476 5 C py
Vector 84 Occ=0.000000D+00 E= 2.829289D-01
MO Center= 2.8D-01, -6.6D-01, 4.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.138936 4 C s 159 -25.529763 6 C s
43 -19.440605 2 C s 198 15.791781 8 C s
130 -11.472120 5 C s 162 8.892882 6 C pz
104 8.689575 4 C pz 161 8.486990 6 C py
285 7.044149 11 N s 131 6.645636 5 C px
Vector 85 Occ=0.000000D+00 E= 2.911539D-01
MO Center= 3.2D-01, -2.5D-01, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.939271 8 C s 159 -23.995616 6 C s
130 -19.436901 5 C s 101 19.155392 4 C s
285 13.832375 11 N s 162 12.162873 6 C pz
160 -10.043444 6 C px 43 -8.199471 2 C s
161 7.916495 6 C py 178 -7.619264 7 H s
Vector 86 Occ=0.000000D+00 E= 2.949360D-01
MO Center= -3.2D-01, 6.1D-02, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.030284 4 C s 159 -34.048967 6 C s
198 22.364366 8 C s 130 -18.493307 5 C s
43 -12.095729 2 C s 131 6.800580 5 C px
285 6.644244 11 N s 200 6.245793 8 C py
102 5.693795 4 C px 104 4.576728 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.012817D-01
MO Center= -2.0D-01, -4.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.426344 4 C s 43 -12.896322 2 C s
160 -8.154225 6 C px 285 7.675533 11 N s
103 7.333924 4 C py 159 -6.256893 6 C s
324 5.963522 14 H s 132 -5.784847 5 C py
198 -5.670230 8 C s 162 5.398123 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.073109D-01
MO Center= 4.6D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.507952 11 N s 198 -4.616180 8 C s
131 -4.319990 5 C px 200 -4.265529 8 C py
101 -4.079222 4 C s 353 -3.779924 17 H s
43 3.536293 2 C s 363 -3.341984 18 H s
103 -3.270867 4 C py 159 3.096557 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111881D-01
MO Center= -2.9D-01, -5.8D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.693057 4 C s 159 -12.212723 6 C s
198 10.884559 8 C s 43 -6.520622 2 C s
160 6.495946 6 C px 103 -6.009419 4 C py
161 5.996182 6 C py 285 -5.665860 11 N s
130 -5.314865 5 C s 303 5.076917 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158096D-01
MO Center= -1.0D+00, -1.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.229679 4 C s 43 -8.405610 2 C s
159 -8.366578 6 C s 160 7.431021 6 C px
198 4.664353 8 C s 130 -4.300387 5 C s
14 3.787663 1 O s 39 -3.536957 2 C s
304 3.551515 12 H s 324 -3.524459 14 H s
Vector 91 Occ=0.000000D+00 E= 3.228339D-01
MO Center= -1.9D-01, -4.9D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.342224 4 C s 162 8.562345 6 C pz
198 -7.547991 8 C s 159 -6.610799 6 C s
43 -6.138781 2 C s 324 -4.524577 14 H s
161 -4.456849 6 C py 178 -4.322795 7 H s
256 4.148473 10 O s 103 -3.695184 4 C py
Vector 92 Occ=0.000000D+00 E= 3.282783D-01
MO Center= -3.3D-01, 2.2D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.143581 4 C s 43 -23.054156 2 C s
159 -14.271033 6 C s 162 9.960900 6 C pz
160 -8.809726 6 C px 198 7.754336 8 C s
303 7.137092 12 H s 131 5.889624 5 C px
104 4.849556 4 C pz 14 -4.609432 1 O s
Vector 93 Occ=0.000000D+00 E= 3.316438D-01
MO Center= -1.6D-01, 1.1D+00, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.297058 4 C s 43 -12.838435 2 C s
159 -6.584502 6 C s 162 -5.156574 6 C pz
178 5.133858 7 H s 130 5.048502 5 C s
256 -4.765797 10 O s 103 -4.737179 4 C py
39 -4.367144 2 C s 104 4.097343 4 C pz
Vector 94 Occ=0.000000D+00 E= 3.411222D-01
MO Center= -8.1D-01, -5.9D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.342657 8 C s 43 -8.504382 2 C s
103 8.472637 4 C py 161 8.483963 6 C py
102 -6.700110 4 C px 314 -6.702252 13 H s
101 -4.408001 4 C s 160 -4.371282 6 C px
201 4.287047 8 C pz 130 -4.206216 5 C s
Vector 95 Occ=0.000000D+00 E= 3.424137D-01
MO Center= -7.6D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.474406 4 C s 159 -18.356860 6 C s
198 17.291679 8 C s 130 -9.746211 5 C s
160 7.668890 6 C px 285 -6.869702 11 N s
161 5.332329 6 C py 102 4.558462 4 C px
256 -3.819748 10 O s 162 3.722606 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.567069D-01
MO Center= -8.3D-01, 9.3D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.878970 11 N s 43 7.133926 2 C s
178 6.100232 7 H s 101 5.723077 4 C s
162 -5.676963 6 C pz 46 -5.391995 2 C pz
131 5.069935 5 C px 160 -5.078073 6 C px
102 5.032350 4 C px 227 -4.387257 9 O s
Vector 97 Occ=0.000000D+00 E= 3.657341D-01
MO Center= -8.7D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.488711 2 C s 285 12.998354 11 N s
101 -11.963456 4 C s 160 -5.609736 6 C px
130 -5.371458 5 C s 104 -4.961276 4 C pz
103 4.294159 4 C py 303 3.803077 12 H s
353 -3.457034 17 H s 72 -3.390408 3 O s
Vector 98 Occ=0.000000D+00 E= 3.775470D-01
MO Center= -9.4D-02, 8.0D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.686977 5 C s 198 -26.548786 8 C s
159 22.902897 6 C s 43 -19.078644 2 C s
101 17.901040 4 C s 161 -9.352105 6 C py
285 -8.130573 11 N s 178 -6.813807 7 H s
46 6.604048 2 C pz 177 -6.423129 7 H s
Vector 99 Occ=0.000000D+00 E= 3.840855D-01
MO Center= -3.5D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.836596 2 C s 130 -13.539576 5 C s
159 -12.789352 6 C s 72 -7.065853 3 O s
198 6.198402 8 C s 102 6.001429 4 C px
131 5.542561 5 C px 46 -4.788627 2 C pz
285 -4.574100 11 N s 324 4.493136 14 H s
Vector 100 Occ=0.000000D+00 E= 3.939350D-01
MO Center= 6.3D-01, -6.1D-01, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.054783 4 C s 159 -24.626377 6 C s
256 14.486428 10 O s 198 -13.579611 8 C s
131 12.282975 5 C px 102 10.260573 4 C px
285 10.166812 11 N s 162 8.861106 6 C pz
132 -7.844634 5 C py 130 -7.610733 5 C s
Vector 101 Occ=0.000000D+00 E= 4.034401D-01
MO Center= -5.0D-01, -6.3D-01, -5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.415488 4 C s 159 -17.700102 6 C s
130 -10.772654 5 C s 285 10.773226 11 N s
162 9.150715 6 C pz 256 8.571053 10 O s
43 -7.726086 2 C s 132 -7.053187 5 C py
131 6.718508 5 C px 103 5.719625 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140862D-01
MO Center= -3.8D-02, -3.0D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.558927 4 C s 159 -21.751929 6 C s
198 -15.473239 8 C s 285 14.821050 11 N s
131 11.753582 5 C px 102 10.408552 4 C px
14 -9.537797 1 O s 43 9.583453 2 C s
161 -8.808362 6 C py 130 -7.725365 5 C s
Vector 103 Occ=0.000000D+00 E= 4.214646D-01
MO Center= -4.1D-01, -1.8D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.673208 2 C s 101 -23.949200 4 C s
14 -14.440762 1 O s 159 8.785189 6 C s
303 8.625586 12 H s 39 7.597120 2 C s
227 -5.293931 9 O s 285 -4.978851 11 N s
45 -4.369067 2 C py 198 4.057945 8 C s
Vector 104 Occ=0.000000D+00 E= 4.350424D-01
MO Center= -2.2D-01, 2.8D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.996224 4 C s 159 -12.088904 6 C s
14 -5.833576 1 O s 102 5.225714 4 C px
130 -5.120849 5 C s 285 4.891879 11 N s
131 4.811816 5 C px 126 -4.628614 5 C s
132 -4.589424 5 C py 256 -2.903565 10 O s
Vector 105 Occ=0.000000D+00 E= 4.503946D-01
MO Center= 1.8D-01, -5.1D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.507619 4 C s 285 8.652918 11 N s
256 -5.868371 10 O s 43 -5.276114 2 C s
162 5.185594 6 C pz 160 -4.912904 6 C px
39 4.730372 2 C s 303 -4.646895 12 H s
159 -4.457235 6 C s 198 4.162109 8 C s
Vector 106 Occ=0.000000D+00 E= 4.651069D-01
MO Center= -5.2D-01, 3.9D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.726481 2 C s 198 -8.489904 8 C s
14 -8.015682 1 O s 285 -6.694317 11 N s
39 6.226933 2 C s 103 5.825286 4 C py
101 -5.687017 4 C s 227 5.548586 9 O s
132 -5.325088 5 C py 160 4.642808 6 C px
Vector 107 Occ=0.000000D+00 E= 4.696403D-01
MO Center= -1.7D-01, 3.4D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.617520 8 C s 159 -23.325751 6 C s
130 -20.802199 5 C s 101 13.381167 4 C s
97 10.322949 4 C s 200 7.965266 8 C py
161 6.989158 6 C py 43 6.580581 2 C s
227 -6.400360 9 O s 131 6.101299 5 C px
Vector 108 Occ=0.000000D+00 E= 4.768529D-01
MO Center= 9.4D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.927263 8 C s 256 -6.112664 10 O s
194 5.516620 8 C s 155 4.746021 6 C s
126 4.681059 5 C s 101 -4.285705 4 C s
285 -4.176190 11 N s 161 4.055995 6 C py
200 4.054055 8 C py 227 -3.865587 9 O s
Vector 109 Occ=0.000000D+00 E= 4.959743D-01
MO Center= -8.2D-01, 9.1D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.600062 3 O s 39 -5.495996 2 C s
43 -5.260370 2 C s 101 -4.646468 4 C s
103 4.413057 4 C py 133 -4.404175 5 C pz
155 4.413959 6 C s 41 -3.443729 2 C py
194 -3.337765 8 C s 344 -3.325057 16 H s
Vector 110 Occ=0.000000D+00 E= 5.041543D-01
MO Center= -8.7D-03, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.851589 2 C s 155 9.338526 6 C s
194 -7.256755 8 C s 133 -5.754405 5 C pz
39 5.498008 2 C s 14 -5.076884 1 O s
344 -4.308129 16 H s 72 -3.986216 3 O s
131 3.672893 5 C px 162 3.492329 6 C pz
center of mass
--------------
x = -0.04473944 y = -0.02562855 z = 0.03879370
moments of inertia (a.u.)
------------------
1479.350030124997 513.031377730788 419.931352223828
513.031377730788 1521.568542373935 -316.402029878832
419.931352223828 -316.402029878832 2185.006489087487
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.103086 -0.203207 -0.203207 2.509499
1 0 1 0 0.127230 -0.467982 -0.467982 1.063194
1 0 0 1 -1.022394 -0.168659 -0.168659 -0.685075
2 2 0 0 -40.064176 -326.270070 -326.270070 612.475964
2 1 1 0 3.670318 131.777664 131.777664 -259.885011
2 1 0 1 5.498246 108.716301 108.716301 -211.934357
2 0 2 0 -54.038903 -305.926592 -305.926592 557.814280
2 0 1 1 -6.595217 -78.627215 -78.627215 150.659213
2 0 0 2 -46.758933 -134.869677 -134.869677 222.980422
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.255034 0.246130 2.751016 -0.000178 -0.000259 -0.000119
2 C -2.867265 2.356463 1.415141 -0.000072 0.000729 0.000231
3 O -3.091367 4.402337 2.356019 0.000213 -0.000661 -0.000343
4 C -2.037640 2.001523 -1.312346 -0.000208 -0.000100 0.000007
5 C 0.851307 1.902065 -1.498456 -0.000001 0.000243 -0.000049
6 C 2.132665 -0.195042 0.051069 0.000235 0.000264 0.000412
7 H 1.650533 0.044800 2.041677 -0.000156 -0.000168 -0.000155
8 C 1.077069 -2.765973 -0.754044 0.000754 0.000256 -0.000236
9 O -1.003571 -3.484952 -0.152534 -0.001012 -0.000295 0.000459
10 O 2.577572 -4.116020 -2.221346 0.000457 0.000038 -0.000370
11 N 4.860401 -0.152472 -0.401793 0.000049 -0.000104 0.000253
12 H -2.802292 -1.246652 1.767191 0.000139 0.000102 0.000147
13 H -2.700097 3.640726 -2.356996 0.000050 0.000012 0.000051
14 H -2.882868 0.311472 -2.123108 -0.000050 0.000021 0.000033
15 H 1.615563 3.699665 -0.836196 0.000131 -0.000025 -0.000079
16 H 1.399848 1.682706 -3.476462 -0.000008 0.000043 -0.000065
17 H 4.160176 -3.166206 -2.334367 -0.000231 -0.000112 0.000075
18 H 5.849435 -0.576410 1.178331 -0.000047 0.000060 0.000034
19 H 5.438768 1.566214 -1.006018 -0.000066 -0.000045 -0.000287
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.39 |
----------------------------------------
| WALL | 0.01 | 11.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -551.61761181 -2.6D-04 0.00114 0.00016 0.00409 0.01167 766.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33751 0.00015
2 Stretch 1 12 0.97594 -0.00012
3 Stretch 2 3 1.19752 -0.00076
4 Stretch 2 4 1.52026 -0.00012
5 Stretch 4 5 1.53284 0.00010
6 Stretch 4 13 1.08670 -0.00003
7 Stretch 4 14 1.08810 -0.00001
8 Stretch 5 6 1.53742 0.00017
9 Stretch 5 15 1.09145 0.00000
10 Stretch 5 16 1.09240 0.00005
11 Stretch 6 7 1.09125 -0.00013
12 Stretch 6 8 1.53116 0.00013
13 Stretch 6 11 1.46339 -0.00007
14 Stretch 8 9 1.20762 0.00114
15 Stretch 8 10 1.32052 0.00035
16 Stretch 10 17 0.97856 -0.00026
17 Stretch 11 18 1.01164 -0.00001
18 Stretch 11 19 1.01147 0.00003
19 Bend 1 2 3 121.32529 0.00005
20 Bend 1 2 4 116.29090 -0.00001
21 Bend 2 1 12 110.86758 0.00002
22 Bend 2 4 5 110.68633 -0.00003
23 Bend 2 4 13 106.92864 0.00003
24 Bend 2 4 14 110.92746 -0.00003
25 Bend 3 2 4 122.34534 -0.00004
26 Bend 4 5 6 115.49210 -0.00009
27 Bend 4 5 15 108.60263 0.00008
28 Bend 4 5 16 109.28258 0.00000
29 Bend 5 4 13 108.44867 -0.00002
30 Bend 5 4 14 110.88004 0.00005
31 Bend 5 6 7 109.13355 -0.00001
32 Bend 5 6 8 109.39348 0.00002
33 Bend 5 6 11 109.66882 -0.00000
34 Bend 6 5 15 107.12313 -0.00002
35 Bend 6 5 16 108.49017 0.00007
36 Bend 6 8 9 122.63017 -0.00004
37 Bend 6 8 10 115.14732 -0.00007
38 Bend 6 11 18 111.81038 -0.00003
39 Bend 6 11 19 111.35063 -0.00000
40 Bend 7 6 8 106.65713 -0.00002
41 Bend 7 6 11 112.76196 0.00004
42 Bend 8 6 11 109.14513 -0.00003
43 Bend 8 10 17 105.82317 -0.00005
44 Bend 9 8 10 122.19260 0.00011
45 Bend 13 4 14 108.83808 0.00000
46 Bend 15 5 16 107.56644 -0.00004
47 Bend 18 11 19 107.70620 0.00005
48 Torsion 1 2 4 5 -90.12532 -0.00002
49 Torsion 1 2 4 13 151.93684 0.00001
50 Torsion 1 2 4 14 33.39813 0.00001
51 Torsion 2 4 5 6 58.45063 -0.00004
52 Torsion 2 4 5 15 -61.85751 -0.00001
53 Torsion 2 4 5 16 -178.93095 -0.00002
54 Torsion 3 2 1 12 -173.25952 0.00009
55 Torsion 3 2 4 5 87.64509 -0.00003
56 Torsion 3 2 4 13 -30.29274 -0.00000
57 Torsion 3 2 4 14 -148.83145 -0.00001
58 Torsion 4 2 1 12 4.53542 0.00008
59 Torsion 4 5 6 7 -58.91786 0.00001
60 Torsion 4 5 6 8 57.42788 -0.00000
61 Torsion 4 5 6 11 177.10167 -0.00003
62 Torsion 5 6 8 9 -74.43427 -0.00003
63 Torsion 5 6 8 10 103.61545 -0.00004
64 Torsion 5 6 11 18 143.63792 -0.00003
65 Torsion 5 6 11 19 23.09685 -0.00007
66 Torsion 6 5 4 13 175.45607 -0.00004
67 Torsion 6 5 4 14 -65.10016 -0.00002
68 Torsion 6 8 10 17 5.10270 0.00002
69 Torsion 7 6 5 15 62.19304 0.00004
70 Torsion 7 6 5 16 178.04352 0.00002
71 Torsion 7 6 8 9 43.47249 -0.00004
72 Torsion 7 6 8 10 -138.47779 -0.00005
73 Torsion 7 6 11 18 21.80445 -0.00005
74 Torsion 7 6 11 19 -98.73663 -0.00009
75 Torsion 8 6 5 15 178.53878 0.00002
76 Torsion 8 6 5 16 -65.61074 0.00000
77 Torsion 8 6 11 18 -96.53638 -0.00002
78 Torsion 8 6 11 19 142.92255 -0.00007
79 Torsion 9 8 6 11 165.57025 -0.00002
80 Torsion 9 8 10 17 -176.83814 0.00001
81 Torsion 10 8 6 11 -16.38003 -0.00003
82 Torsion 11 6 5 15 -61.78743 -0.00001
83 Torsion 11 6 5 16 54.06305 -0.00003
84 Torsion 13 4 5 15 55.14793 -0.00001
85 Torsion 13 4 5 16 -61.92551 -0.00002
86 Torsion 14 4 5 15 174.59170 0.00001
87 Torsion 14 4 5 16 57.51826 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.12428E-06
Largest S eigenvalue : 6.12428E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.12D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 757.3
Time prior to 1st pass: 757.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176097232 -1.12D+03 3.51D-05 4.01D-05 763.2
d= 0,ls=0.0,diis 2 -551.6176156559 -5.93D-06 6.11D-06 2.73D-06 769.0
d= 0,ls=0.0,diis 3 -551.6176157770 -1.21D-07 3.05D-06 3.38D-06 774.9
Total DFT energy = -551.617615777043
One electron energy = -1889.586489801355
Coulomb energy = 836.405966100850
Exchange-Corr. energy = -71.666386145868
Nuclear repulsion energy = 573.229294069330
Numeric. integr. density = 78.000037913986
Total iterative time = 17.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056985D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264026D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397760 10 O s 219 0.250291 9 O s
252 0.245509 10 O s 190 0.228564 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226590D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390512 1 O s 64 0.263058 3 O s
10 0.234697 1 O s 35 0.233329 2 C s
68 0.154547 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174848D+00
MO Center= 2.7D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.404249 9 O s 248 -0.306982 10 O s
223 0.298447 9 O s 252 -0.200395 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138776D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395035 3 O s 6 -0.330013 1 O s
68 0.271047 3 O s 10 -0.214302 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053211D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419265 11 N s 281 0.227360 11 N s
151 0.223464 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240415D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.305022 5 C s 93 0.265812 4 C s
277 -0.174180 11 N s
Vector 17 Occ=2.000000D+00 E=-8.334472D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288831 6 C s 93 0.263392 4 C s
190 -0.161817 8 C s 277 0.162268 11 N s
Vector 18 Occ=2.000000D+00 E=-7.587641D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298421 5 C s 190 -0.202744 8 C s
93 -0.167604 4 C s 35 -0.163705 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216656D-01
MO Center= 9.3D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259649 10 O px 190 -0.192582 8 C s
245 0.174710 10 O px 253 0.165105 10 O px
155 0.154389 6 C s
Vector 20 Occ=2.000000D+00 E=-6.955884D-01
MO Center= -1.3D+00, 2.5D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284889 1 O py 35 0.249812 2 C s
4 0.191660 1 O py 12 0.175607 1 O py
Vector 21 Occ=2.000000D+00 E=-6.437207D-01
MO Center= 6.6D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155264 8 C s
Vector 22 Occ=2.000000D+00 E=-6.235052D-01
MO Center= 1.4D+00, 6.7D-02, -4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.169941 11 N pz 362 0.162207 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028509D-01
MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.182921 11 N px 152 0.168544 6 C px
Vector 24 Occ=2.000000D+00 E=-5.913869D-01
MO Center= -3.2D-01, 3.4D-01, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.173605 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773494D-01
MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.203009 9 O px 101 0.156037 4 C s
224 0.151947 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534446D-01
MO Center= 4.3D-01, -7.0D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177291 10 O pz 191 0.171276 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421836D-01
MO Center= -7.8D-01, 4.4D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.246976 4 C s 9 -0.186591 1 O pz
66 0.158346 3 O py 43 -0.154056 2 C s
159 -0.153114 6 C s
Vector 28 Occ=2.000000D+00 E=-5.317884D-01
MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.224325 4 C s 159 -0.174194 6 C s
36 -0.162390 2 C px
Vector 29 Occ=2.000000D+00 E=-5.220904D-01
MO Center= -2.9D-01, 5.5D-01, 5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171836 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940305D-01
MO Center= -3.7D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.174821 5 C s 159 0.155506 6 C s
Vector 31 Occ=2.000000D+00 E=-4.791763D-01
MO Center= -1.6D-01, -1.8D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.246547 6 C s 130 0.238180 5 C s
198 -0.215944 8 C s 250 0.176635 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632693D-01
MO Center= 2.3D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172706 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484180D-01
MO Center= -1.4D-01, 5.4D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.218820 5 C px 94 0.207540 4 C px
127 -0.180309 5 C px
Vector 34 Occ=2.000000D+00 E=-4.301603D-01
MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203564 1 O pz 13 0.164161 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176078D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.353481 4 C s 159 -0.328206 6 C s
222 -0.250617 9 O pz 251 0.227359 10 O pz
226 -0.225982 9 O pz 255 0.213344 10 O pz
130 -0.204022 5 C s 218 -0.167734 9 O pz
155 -0.152441 6 C s 247 0.151888 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.005959D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.197814 11 N pz 221 0.196563 9 O py
284 0.192438 11 N pz 225 0.189440 9 O py
283 0.166794 11 N py 279 0.156850 11 N py
281 -0.152412 11 N s
Vector 37 Occ=2.000000D+00 E=-3.881438D-01
MO Center= -1.5D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286586 3 O px 7 0.260855 1 O px
11 0.255760 1 O px 69 -0.251232 3 O px
61 -0.191560 3 O px 3 0.175449 1 O px
Vector 38 Occ=2.000000D+00 E=-3.619972D-01
MO Center= 8.8D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222213 9 O py 225 0.219878 9 O py
281 0.181674 11 N s 155 0.170966 6 C s
279 -0.165459 11 N py 283 -0.166196 11 N py
280 -0.158121 11 N pz 284 -0.157072 11 N pz
217 0.151804 9 O py
Vector 39 Occ=2.000000D+00 E=-3.474748D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.447346 4 C s 67 -0.342842 3 O pz
71 -0.316113 3 O pz 159 -0.280301 6 C s
63 -0.233049 3 O pz 43 -0.199838 2 C s
Vector 40 Occ=0.000000D+00 E=-2.274612D-02
MO Center= 3.3D+00, 4.5D-01, 1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.853351 2 C s 159 1.748581 6 C s
160 1.391589 6 C px 364 -1.186262 18 H s
130 1.145323 5 C s 374 -1.049644 19 H s
198 0.859645 8 C s 344 -0.784532 16 H s
334 -0.708388 15 H s 101 -0.670499 4 C s
Vector 41 Occ=0.000000D+00 E=-3.354948D-03
MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.486862 4 C s 344 -2.295011 16 H s
198 2.132741 8 C s 314 -1.645855 13 H s
159 -1.395112 6 C s 364 1.224126 18 H s
178 1.153337 7 H s 133 -0.851322 5 C pz
161 0.812850 6 C py 162 -0.602456 6 C pz
Vector 42 Occ=0.000000D+00 E= 5.922074D-03
MO Center= 1.5D+00, 9.8D-02, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.433646 8 C s 334 2.370830 15 H s
161 1.792813 6 C py 130 -1.773875 5 C s
354 -1.466767 17 H s 43 -1.452307 2 C s
131 -1.396909 5 C px 159 -1.403698 6 C s
133 -1.390345 5 C pz 344 -1.292178 16 H s
Vector 43 Occ=0.000000D+00 E= 7.913986D-03
MO Center= 6.6D-01, 1.6D-01, -8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.295689 8 C s 178 -2.858141 7 H s
374 1.937917 19 H s 43 1.780351 2 C s
162 1.604443 6 C pz 130 -1.387317 5 C s
200 1.255696 8 C py 324 -1.171975 14 H s
159 -1.043313 6 C s 314 -0.955565 13 H s
Vector 44 Occ=0.000000D+00 E= 1.938048D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.088123 4 C s 354 2.084308 17 H s
314 -1.872342 13 H s 198 -1.300476 8 C s
159 -1.109600 6 C s 199 -1.022324 8 C px
103 0.808282 4 C py 324 -0.776608 14 H s
43 0.723970 2 C s 131 0.696308 5 C px
Vector 45 Occ=0.000000D+00 E= 3.249644D-02
MO Center= -5.0D-01, 3.5D-02, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.635980 6 C s 101 -7.511641 4 C s
130 5.839323 5 C s 198 -5.558557 8 C s
324 3.871844 14 H s 344 -3.346928 16 H s
103 2.841468 4 C py 314 -2.648360 13 H s
131 -2.389012 5 C px 374 2.366299 19 H s
Vector 46 Occ=0.000000D+00 E= 3.330993D-02
MO Center= 1.2D+00, 2.7D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.736733 4 C s 159 -4.010570 6 C s
178 3.921483 7 H s 160 3.332572 6 C px
314 -2.954419 13 H s 344 2.680092 16 H s
364 -2.304141 18 H s 43 -2.262681 2 C s
133 1.903267 5 C pz 161 -1.542661 6 C py
Vector 47 Occ=0.000000D+00 E= 3.616091D-02
MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.832882 4 C s 198 -5.510561 8 C s
43 -3.775005 2 C s 314 3.496135 13 H s
334 3.197438 15 H s 324 -2.817696 14 H s
103 -2.606041 4 C py 130 2.532381 5 C s
344 -2.531510 16 H s 354 2.340382 17 H s
Vector 48 Occ=0.000000D+00 E= 4.691176D-02
MO Center= -5.0D-02, 1.3D-02, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.487692 2 C s 198 5.989829 8 C s
130 -5.428659 5 C s 334 4.906275 15 H s
101 -4.731762 4 C s 324 4.599680 14 H s
103 3.315439 4 C py 344 -3.084391 16 H s
304 -2.985791 12 H s 161 2.781171 6 C py
Vector 49 Occ=0.000000D+00 E= 4.957350D-02
MO Center= -7.0D-01, 5.2D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.193376 4 C s 178 -4.121914 7 H s
131 3.274531 5 C px 162 3.076329 6 C pz
344 -3.072508 16 H s 132 -2.936943 5 C py
334 2.625400 15 H s 102 1.960282 4 C px
200 -1.644404 8 C py 133 -1.567751 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.505685D-02
MO Center= -2.3D-01, 5.2D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.402339 2 C s 198 -3.960181 8 C s
285 3.451211 11 N s 334 3.033956 15 H s
160 -2.963315 6 C px 178 -2.665616 7 H s
200 -2.465451 8 C py 131 2.400149 5 C px
161 -2.275989 6 C py 132 -2.169153 5 C py
Vector 51 Occ=0.000000D+00 E= 6.715728D-02
MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -6.079196 8 C s 43 5.803565 2 C s
178 4.447689 7 H s 101 -3.819030 4 C s
159 3.771906 6 C s 314 3.379823 13 H s
130 3.320610 5 C s 161 -3.316873 6 C py
364 -3.132807 18 H s 334 -3.033766 15 H s
Vector 52 Occ=0.000000D+00 E= 7.898135D-02
MO Center= 6.6D-01, -1.8D-01, -3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.541122 11 N s 101 -5.242265 4 C s
131 -3.894759 5 C px 160 -3.489552 6 C px
178 3.164023 7 H s 324 -2.861891 14 H s
198 -2.756071 8 C s 374 2.190570 19 H s
200 -2.018152 8 C py 130 -2.002159 5 C s
Vector 53 Occ=0.000000D+00 E= 8.283055D-02
MO Center= -1.1D+00, 2.9D-01, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.161026 4 C s 43 -11.010485 2 C s
130 4.150751 5 C s 46 3.495837 2 C pz
104 3.310122 4 C pz 162 3.305493 6 C pz
200 -3.219295 8 C py 45 3.116686 2 C py
160 -3.095586 6 C px 285 2.606191 11 N s
Vector 54 Occ=0.000000D+00 E= 9.062613D-02
MO Center= 5.2D-02, -1.4D-01, -5.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.568990 4 C s 159 -8.333121 6 C s
43 -7.659766 2 C s 160 -7.436844 6 C px
285 6.213210 11 N s 324 3.849475 14 H s
178 3.751429 7 H s 130 -3.083630 5 C s
314 -2.803154 13 H s 46 2.759013 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.483630D-02
MO Center= 1.5D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.843751 8 C s 43 9.406743 2 C s
130 -7.993666 5 C s 161 7.819495 6 C py
101 -7.173349 4 C s 104 -5.406089 4 C pz
200 3.703697 8 C py 159 -3.105719 6 C s
199 3.045074 8 C px 324 -2.889731 14 H s
Vector 56 Occ=0.000000D+00 E= 9.928252D-02
MO Center= -5.0D-02, 2.8D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.349098 4 C s 159 -6.297508 6 C s
43 4.273065 2 C s 161 -3.788399 6 C py
130 -3.711849 5 C s 102 3.132695 4 C px
131 3.062965 5 C px 200 2.726945 8 C py
72 -2.706977 3 O s 160 1.792582 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041744D-01
MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.294728 4 C s 159 -9.158583 6 C s
131 8.058624 5 C px 162 5.390701 6 C pz
102 4.509953 4 C px 43 -3.579115 2 C s
201 -3.596166 8 C pz 161 -3.494397 6 C py
46 3.133574 2 C pz 178 -2.546628 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096344D-01
MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.338494 6 C s 130 15.614867 5 C s
198 -14.316658 8 C s 101 -12.081228 4 C s
160 7.973272 6 C px 285 -7.238039 11 N s
162 -5.540842 6 C pz 199 -5.098732 8 C px
102 -4.795224 4 C px 200 -4.236983 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184889D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.119083 8 C s 43 10.713949 2 C s
161 4.549187 6 C py 314 -4.216231 13 H s
101 -3.907514 4 C s 132 3.920788 5 C py
133 -3.687654 5 C pz 344 -3.666735 16 H s
334 -3.648296 15 H s 200 3.257227 8 C py
Vector 60 Occ=0.000000D+00 E= 1.232207D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.235778 4 C s 159 -16.041732 6 C s
131 8.670500 5 C px 178 7.532796 7 H s
130 -7.243134 5 C s 43 -4.960469 2 C s
162 -3.526761 6 C pz 102 3.416151 4 C px
304 2.558967 12 H s 133 2.393659 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.306146D-01
MO Center= 5.4D-01, 4.2D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.322806 2 C s 198 -17.200669 8 C s
104 -8.614747 4 C pz 161 -8.079598 6 C py
159 7.363335 6 C s 131 7.132138 5 C px
101 -5.859881 4 C s 178 -5.606121 7 H s
130 5.137070 5 C s 133 4.990987 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.356244D-01
MO Center= -6.3D-01, 9.1D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.556153 8 C s 130 -8.375286 5 C s
178 6.807805 7 H s 159 -5.871943 6 C s
132 5.679091 5 C py 161 5.494184 6 C py
101 -5.262864 4 C s 334 -4.880518 15 H s
102 4.288408 4 C px 43 4.147709 2 C s
Vector 63 Occ=0.000000D+00 E= 1.399339D-01
MO Center= 5.8D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.344965 8 C s 159 24.783230 6 C s
130 19.166586 5 C s 101 -17.696081 4 C s
161 -10.856665 6 C py 162 -9.443197 6 C pz
131 -8.388761 5 C px 285 -7.276892 11 N s
133 6.947611 5 C pz 199 -6.841475 8 C px
Vector 64 Occ=0.000000D+00 E= 1.439208D-01
MO Center= 3.6D-02, 1.5D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.659776 8 C s 101 21.207921 4 C s
159 -18.177131 6 C s 43 -16.401462 2 C s
130 -11.571072 5 C s 161 8.053199 6 C py
46 6.645291 2 C pz 200 6.655209 8 C py
104 5.445306 4 C pz 344 5.319103 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475805D-01
MO Center= -4.3D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.369031 14 H s 101 -7.906873 4 C s
103 7.927022 4 C py 130 -5.830147 5 C s
314 -4.462367 13 H s 43 4.437394 2 C s
199 4.210958 8 C px 344 3.829075 16 H s
162 -3.359938 6 C pz 334 -3.176706 15 H s
Vector 66 Occ=0.000000D+00 E= 1.512899D-01
MO Center= 1.0D+00, 9.1D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.377744 4 C s 178 -7.874472 7 H s
43 -7.719842 2 C s 162 7.737025 6 C pz
132 -6.656493 5 C py 103 6.409602 4 C py
160 5.894164 6 C px 285 -5.402466 11 N s
133 -5.192226 5 C pz 324 5.145317 14 H s
Vector 67 Occ=0.000000D+00 E= 1.616238D-01
MO Center= 5.1D-02, 1.7D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.529834 4 C s 198 8.243641 8 C s
344 7.538484 16 H s 324 -6.941596 14 H s
132 6.787666 5 C py 159 -5.639669 6 C s
160 5.398350 6 C px 133 5.200707 5 C pz
334 -5.010393 15 H s 103 -3.835824 4 C py
Vector 68 Occ=0.000000D+00 E= 1.650148D-01
MO Center= -8.4D-02, 4.0D-01, 2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.411963 2 C s 198 -15.801170 8 C s
102 11.982129 4 C px 161 -8.921924 6 C py
160 8.319575 6 C px 159 -7.258236 6 C s
46 -6.911873 2 C pz 131 6.834600 5 C px
133 5.706063 5 C pz 104 -5.275181 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.683637D-01
MO Center= 1.2D+00, -4.4D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.553068 4 C s 159 -19.924844 6 C s
43 -13.728676 2 C s 131 8.413448 5 C px
102 6.701995 4 C px 161 -6.324651 6 C py
198 -5.742682 8 C s 133 4.614870 5 C pz
104 4.400017 4 C pz 132 -3.789435 5 C py
Vector 70 Occ=0.000000D+00 E= 1.736993D-01
MO Center= 1.1D-01, 8.6D-01, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.059852 2 C s 130 -23.932301 5 C s
159 -19.865436 6 C s 198 14.611295 8 C s
131 8.634141 5 C px 102 8.394299 4 C px
334 6.764875 15 H s 132 -6.055855 5 C py
46 -5.610920 2 C pz 324 5.435486 14 H s
Vector 71 Occ=0.000000D+00 E= 1.808244D-01
MO Center= 9.5D-01, 1.5D-01, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.815595 4 C s 43 -19.359668 2 C s
159 -12.294560 6 C s 132 -9.453616 5 C py
104 8.248380 4 C pz 103 7.132576 4 C py
162 5.575247 6 C pz 131 5.168414 5 C px
334 5.167669 15 H s 46 4.586913 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985158D-01
MO Center= 1.8D+00, 6.6D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.103489 4 C s 159 -25.057553 6 C s
131 14.365583 5 C px 130 -11.058807 5 C s
102 9.809259 4 C px 178 5.817321 7 H s
198 5.648094 8 C s 133 3.768239 5 C pz
132 -3.700974 5 C py 334 -3.383190 15 H s
Vector 73 Occ=0.000000D+00 E= 2.030248D-01
MO Center= 1.1D+00, 4.7D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.403293 4 C s 159 -33.103819 6 C s
198 19.242306 8 C s 130 -18.213585 5 C s
131 15.665959 5 C px 162 12.277701 6 C pz
43 -9.733866 2 C s 102 9.118821 4 C px
285 7.077504 11 N s 178 -6.551565 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130883D-01
MO Center= 1.1D+00, 2.2D-02, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.267257 4 C s 43 -27.977324 2 C s
198 -26.839381 8 C s 130 12.736301 5 C s
161 -10.447987 6 C py 132 -10.062259 5 C py
162 9.266291 6 C pz 285 8.701951 11 N s
104 8.571875 4 C pz 131 7.738355 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186957D-01
MO Center= 9.8D-01, -2.4D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.698641 8 C s 101 12.906943 4 C s
285 -9.364080 11 N s 160 7.768523 6 C px
178 -7.197847 7 H s 162 7.082990 6 C pz
155 6.177984 6 C s 43 -5.589691 2 C s
200 5.356899 8 C py 159 -4.573804 6 C s
Vector 76 Occ=0.000000D+00 E= 2.266456D-01
MO Center= 3.9D-01, 6.4D-02, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.465724 2 C s 198 -7.496913 8 C s
161 -6.821792 6 C py 159 -5.169001 6 C s
162 -4.744324 6 C pz 101 4.240057 4 C s
14 -4.135001 1 O s 199 -4.080664 8 C px
304 -4.075368 12 H s 285 4.037711 11 N s
Vector 77 Occ=0.000000D+00 E= 2.338357D-01
MO Center= -3.0D-01, -6.4D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.358434 8 C s 130 -10.762342 5 C s
159 -9.205230 6 C s 161 7.323716 6 C py
43 5.441029 2 C s 133 -4.725787 5 C pz
194 -3.615289 8 C s 160 3.404399 6 C px
200 3.159069 8 C py 126 2.587618 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420717D-01
MO Center= -1.5D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.623021 4 C s 43 13.543923 2 C s
198 10.559469 8 C s 104 -8.209028 4 C pz
130 -8.162443 5 C s 132 7.025445 5 C py
133 6.100479 5 C pz 334 -4.582100 15 H s
343 3.813265 16 H s 344 3.752002 16 H s
Vector 79 Occ=0.000000D+00 E= 2.454410D-01
MO Center= -3.6D-01, -7.2D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.728607 2 C s 101 -11.146740 4 C s
159 5.335516 6 C s 39 5.224513 2 C s
285 4.841589 11 N s 194 -4.616538 8 C s
14 -4.553714 1 O s 198 -4.494751 8 C s
46 -2.974485 2 C pz 227 2.902531 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547084D-01
MO Center= -4.5D-01, 3.1D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.442367 2 C s 198 -13.849275 8 C s
161 -8.591977 6 C py 101 -6.355168 4 C s
285 5.208863 11 N s 104 -4.628745 4 C pz
133 4.464283 5 C pz 103 -4.436933 4 C py
131 4.296995 5 C px 46 -4.008554 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.626693D-01
MO Center= 4.7D-02, 9.9D-01, -1.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.101770 2 C s 101 -15.916224 4 C s
104 -9.564131 4 C pz 131 9.392386 5 C px
130 -8.804086 5 C s 46 -7.597331 2 C pz
344 -6.685300 16 H s 44 5.931727 2 C px
14 -5.872918 1 O s 102 5.594315 4 C px
Vector 82 Occ=0.000000D+00 E= 2.657813D-01
MO Center= 2.9D-01, 4.4D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.516446 6 C s 130 15.501366 5 C s
101 -11.162286 4 C s 198 -10.892125 8 C s
285 -9.263073 11 N s 103 7.727761 4 C py
102 -5.479351 4 C px 126 -5.449429 5 C s
132 -5.058104 5 C py 314 -4.476649 13 H s
Vector 83 Occ=0.000000D+00 E= 2.727051D-01
MO Center= 9.3D-01, -7.6D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.129285 6 C s 285 -9.810712 11 N s
101 -9.016500 4 C s 178 -6.213875 7 H s
160 5.620326 6 C px 130 5.521633 5 C s
131 -5.386261 5 C px 198 4.530972 8 C s
133 -4.246332 5 C pz 132 -3.985144 5 C py
Vector 84 Occ=0.000000D+00 E= 2.829249D-01
MO Center= 2.7D-01, -6.6D-01, 5.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.126690 4 C s 159 -25.548167 6 C s
43 -19.438587 2 C s 198 15.831053 8 C s
130 -11.441442 5 C s 162 8.920103 6 C pz
104 8.702483 4 C pz 161 8.492500 6 C py
285 7.038962 11 N s 131 6.623994 5 C px
Vector 85 Occ=0.000000D+00 E= 2.911803D-01
MO Center= 3.2D-01, -2.5D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.024157 8 C s 159 -23.998507 6 C s
130 -19.406783 5 C s 101 19.099378 4 C s
285 13.788714 11 N s 162 12.168943 6 C pz
160 -9.986591 6 C px 43 -8.191825 2 C s
161 7.962314 6 C py 178 -7.626563 7 H s
Vector 86 Occ=0.000000D+00 E= 2.949146D-01
MO Center= -3.2D-01, 6.4D-02, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.921695 4 C s 159 -34.046527 6 C s
198 22.373145 8 C s 130 -18.450748 5 C s
43 -12.006404 2 C s 131 6.807070 5 C px
285 6.614436 11 N s 200 6.260711 8 C py
102 5.678748 4 C px 104 4.547956 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.013348D-01
MO Center= -2.0D-01, -4.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.546597 4 C s 43 -13.012409 2 C s
160 -8.191071 6 C px 285 7.705728 11 N s
103 7.328210 4 C py 159 -6.399645 6 C s
324 5.953398 14 H s 132 -5.782387 5 C py
162 5.494122 6 C pz 198 -5.475707 8 C s
Vector 88 Occ=0.000000D+00 E= 3.073784D-01
MO Center= 4.6D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.445721 11 N s 198 -4.482449 8 C s
131 -4.309664 5 C px 200 -4.219494 8 C py
101 -3.821862 4 C s 353 -3.774723 17 H s
43 3.419226 2 C s 363 -3.332184 18 H s
103 -3.272373 4 C py 159 2.910522 6 C s
Vector 89 Occ=0.000000D+00 E= 3.112011D-01
MO Center= -2.9D-01, -5.9D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.667806 4 C s 159 -12.171018 6 C s
198 10.872025 8 C s 43 -6.527853 2 C s
160 6.521422 6 C px 103 -5.974089 4 C py
161 5.976139 6 C py 285 -5.806630 11 N s
130 -5.243826 5 C s 303 5.076849 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158821D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.350125 4 C s 43 -8.442127 2 C s
159 -8.465222 6 C s 160 7.368412 6 C px
198 4.691538 8 C s 130 -4.339544 5 C s
14 3.780934 1 O s 304 3.564740 12 H s
324 -3.559534 14 H s 39 -3.538804 2 C s
Vector 91 Occ=0.000000D+00 E= 3.228593D-01
MO Center= -2.0D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.785829 4 C s 162 8.596731 6 C pz
198 -7.546783 8 C s 159 -6.773008 6 C s
43 -6.410666 2 C s 324 -4.555175 14 H s
161 -4.458421 6 C py 178 -4.293004 7 H s
256 4.144150 10 O s 103 -3.764649 4 C py
Vector 92 Occ=0.000000D+00 E= 3.283130D-01
MO Center= -3.3D-01, 2.3D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.806769 4 C s 43 -22.888382 2 C s
159 -14.126800 6 C s 162 9.899200 6 C pz
160 -8.812399 6 C px 198 7.733929 8 C s
303 7.161059 12 H s 131 5.828720 5 C px
104 4.807601 4 C pz 14 -4.638481 1 O s
Vector 93 Occ=0.000000D+00 E= 3.317332D-01
MO Center= -1.4D-01, 1.1D+00, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.254131 4 C s 43 -12.884108 2 C s
159 -6.616542 6 C s 162 -5.206239 6 C pz
178 5.182523 7 H s 130 5.007729 5 C s
256 -4.779914 10 O s 103 -4.737886 4 C py
39 -4.331129 2 C s 104 4.100350 4 C pz
Vector 94 Occ=0.000000D+00 E= 3.410818D-01
MO Center= -8.1D-01, -5.8D-01, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.122985 8 C s 43 -8.443775 2 C s
103 8.433217 4 C py 161 8.414133 6 C py
102 -6.742339 4 C px 314 -6.677711 13 H s
101 -4.647001 4 C s 160 -4.395014 6 C px
201 4.283572 8 C pz 131 -4.210351 5 C px
Vector 95 Occ=0.000000D+00 E= 3.424180D-01
MO Center= -7.6D-01, -1.8D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.368789 4 C s 159 -18.317923 6 C s
198 17.362602 8 C s 130 -9.725411 5 C s
160 7.638363 6 C px 285 -6.840356 11 N s
161 5.389293 6 C py 102 4.479203 4 C px
256 -3.837101 10 O s 162 3.694906 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.567540D-01
MO Center= -8.2D-01, 9.3D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.908413 11 N s 43 7.176987 2 C s
178 6.078148 7 H s 101 5.751102 4 C s
162 -5.667509 6 C pz 46 -5.389620 2 C pz
131 5.109466 5 C px 160 -5.093847 6 C px
102 5.053637 4 C px 227 -4.394903 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656807D-01
MO Center= -8.7D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.370011 2 C s 285 12.973852 11 N s
101 -11.866846 4 C s 160 -5.594895 6 C px
130 -5.238825 5 C s 104 -4.926317 4 C pz
103 4.274390 4 C py 303 3.770895 12 H s
353 -3.462909 17 H s 72 -3.377455 3 O s
Vector 98 Occ=0.000000D+00 E= 3.774819D-01
MO Center= -9.5D-02, 8.1D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.698459 5 C s 198 -26.510379 8 C s
159 23.006766 6 C s 43 -19.048953 2 C s
101 17.745044 4 C s 161 -9.331147 6 C py
285 -8.259132 11 N s 178 -6.789875 7 H s
46 6.597370 2 C pz 177 -6.407065 7 H s
Vector 99 Occ=0.000000D+00 E= 3.841799D-01
MO Center= -3.5D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.951904 2 C s 130 -13.649598 5 C s
159 -12.858520 6 C s 72 -7.067685 3 O s
198 6.314849 8 C s 102 6.004236 4 C px
131 5.520205 5 C px 46 -4.819939 2 C pz
285 -4.566605 11 N s 324 4.500988 14 H s
Vector 100 Occ=0.000000D+00 E= 3.939443D-01
MO Center= 6.4D-01, -6.0D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.472994 4 C s 159 -24.891164 6 C s
256 14.584224 10 O s 198 -13.708291 8 C s
131 12.404808 5 C px 102 10.343103 4 C px
285 10.256416 11 N s 162 8.947648 6 C pz
132 -7.959697 5 C py 130 -7.610602 5 C s
Vector 101 Occ=0.000000D+00 E= 4.035294D-01
MO Center= -5.1D-01, -6.4D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.121928 4 C s 159 -17.449730 6 C s
285 10.718143 11 N s 130 -10.552775 5 C s
162 9.057543 6 C pz 256 8.425081 10 O s
43 -7.772770 2 C s 132 -7.020615 5 C py
131 6.623748 5 C px 103 5.741019 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140819D-01
MO Center= -3.3D-02, -3.0D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.486159 4 C s 159 -21.674734 6 C s
198 -15.517700 8 C s 285 14.757832 11 N s
131 11.721708 5 C px 102 10.376073 4 C px
14 -9.522588 1 O s 43 9.543796 2 C s
161 -8.838626 6 C py 130 -7.582463 5 C s
Vector 103 Occ=0.000000D+00 E= 4.214441D-01
MO Center= -4.1D-01, -1.8D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.725291 2 C s 101 -23.752488 4 C s
14 -14.470058 1 O s 159 8.622613 6 C s
303 8.651845 12 H s 39 7.584457 2 C s
227 -5.263822 9 O s 285 -4.921247 11 N s
45 -4.371738 2 C py 198 3.971613 8 C s
Vector 104 Occ=0.000000D+00 E= 4.352083D-01
MO Center= -2.2D-01, 2.8D-01, 8.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.792153 4 C s 159 -11.992340 6 C s
14 -5.875369 1 O s 102 5.208279 4 C px
130 -5.071076 5 C s 131 4.774851 5 C px
285 4.743199 11 N s 126 -4.625735 5 C s
132 -4.575799 5 C py 256 -2.865337 10 O s
Vector 105 Occ=0.000000D+00 E= 4.505454D-01
MO Center= 1.8D-01, -5.1D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.472882 4 C s 285 8.597827 11 N s
256 -5.863794 10 O s 162 5.208579 6 C pz
43 -4.997318 2 C s 160 -4.864189 6 C px
39 4.803757 2 C s 303 -4.595702 12 H s
159 -4.526645 6 C s 198 4.138774 8 C s
Vector 106 Occ=0.000000D+00 E= 4.652373D-01
MO Center= -5.1D-01, 3.0D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.746638 2 C s 198 -8.439154 8 C s
14 -8.015867 1 O s 285 -6.758079 11 N s
39 6.173101 2 C s 101 -5.820519 4 C s
103 5.811994 4 C py 227 5.533051 9 O s
132 -5.293209 5 C py 160 4.683677 6 C px
Vector 107 Occ=0.000000D+00 E= 4.696687D-01
MO Center= -1.7D-01, 3.4D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.608737 8 C s 159 -23.303555 6 C s
130 -20.702121 5 C s 101 13.437315 4 C s
97 10.341864 4 C s 200 7.965729 8 C py
161 6.993078 6 C py 43 6.402856 2 C s
227 -6.404641 9 O s 131 6.068174 5 C px
Vector 108 Occ=0.000000D+00 E= 4.767674D-01
MO Center= 9.4D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.860502 8 C s 256 -6.067431 10 O s
194 5.521532 8 C s 155 4.735016 6 C s
126 4.683535 5 C s 101 -4.241775 4 C s
285 -4.172496 11 N s 161 4.041820 6 C py
200 4.033835 8 C py 227 -3.855421 9 O s
Vector 109 Occ=0.000000D+00 E= 4.959104D-01
MO Center= -8.2D-01, 9.1D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.570382 3 O s 39 -5.448103 2 C s
43 -5.155070 2 C s 101 -4.670014 4 C s
155 4.466958 6 C s 103 4.412209 4 C py
133 -4.429236 5 C pz 41 -3.440659 2 C py
194 -3.355896 8 C s 344 -3.339091 16 H s
Vector 110 Occ=0.000000D+00 E= 5.041648D-01
MO Center= -1.2D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.935409 2 C s 155 9.344919 6 C s
194 -7.228910 8 C s 133 -5.732175 5 C pz
39 5.559452 2 C s 14 -5.126104 1 O s
344 -4.302303 16 H s 72 -4.028839 3 O s
131 3.665030 5 C px 162 3.458636 6 C pz
center of mass
--------------
x = -0.04529057 y = -0.02570953 z = 0.03884166
moments of inertia (a.u.)
------------------
1478.954326517126 513.109090500801 420.083417478524
513.109090500801 1521.628104472023 -316.188214136069
420.083417478524 -316.188214136069 2185.365721943012
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.105757 -0.182884 -0.182884 2.471524
1 0 1 0 0.123312 -0.467131 -0.467131 1.057575
1 0 0 1 -1.022412 -0.170366 -0.170366 -0.681680
2 2 0 0 -40.071635 -326.378158 -326.378158 612.684680
2 1 1 0 3.673222 131.799047 131.799047 -259.924871
2 1 0 1 5.500652 108.759581 108.759581 -212.018510
2 0 2 0 -54.026741 -305.921874 -305.921874 557.817007
2 0 1 1 -6.588157 -78.574018 -78.574018 150.559879
2 0 0 2 -46.759736 -134.776500 -134.776500 222.793263
Line search:
step= 1.00 grad=-6.5D-06 hess= 2.5D-06 energy= -551.617616 mode=accept
new step= 1.00 predicted energy= -551.617616
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.72280603 0.12983835 1.45567006
2 C 6.0000 -1.51785821 1.24621108 0.74883322
3 O 8.0000 -1.63776770 2.32936119 1.24656506
4 C 6.0000 -1.07787075 1.05913939 -0.69447514
5 C 6.0000 0.45077374 1.00661677 -0.79259077
6 C 6.0000 1.12908420 -0.10276541 0.02680967
7 H 1.0000 0.87512108 0.02504640 1.08055194
8 C 6.0000 0.56977414 -1.46344239 -0.39868547
9 O 8.0000 -0.53132923 -1.84283354 -0.08116509
10 O 8.0000 1.36322246 -2.17958138 -1.17342334
11 N 7.0000 2.57205862 -0.08021400 -0.21423240
12 H 1.0000 -1.48359198 -0.66033626 0.93494499
13 H 1.0000 -1.42835937 1.92727057 -1.24616785
14 H 1.0000 -1.52429865 0.16488489 -1.12472274
15 H 1.0000 0.85417329 1.95809294 -0.44163048
16 H 1.0000 0.74146189 0.89084182 -1.83913755
17 H 1.0000 2.20102802 -1.67748320 -1.23468721
18 H 1.0000 3.09607302 -0.30607433 0.62119057
19 H 1.0000 2.87788197 0.83006595 -0.53196713
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.2292940693
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.4715241583 1.0575745795 -0.6816804127
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.12428E-06
Largest S eigenvalue : 6.12428E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.12D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 775.1
Time prior to 1st pass: 775.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176160525 -1.12D+03 1.51D-06 1.68D-07 781.0
d= 0,ls=0.0,diis 2 -551.6176160421 1.04D-08 2.23D-06 3.79D-07 787.0
Total DFT energy = -551.617616042126
One electron energy = -1889.587052559192
Coulomb energy = 836.406452529042
Exchange-Corr. energy = -71.666310081307
Nuclear repulsion energy = 573.229294069330
Numeric. integr. density = 78.000037914068
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056987D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264027D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397692 10 O s 219 0.250377 9 O s
252 0.245465 10 O s 190 0.228579 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226598D+00
MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390657 1 O s 64 0.262869 3 O s
10 0.234790 1 O s 35 0.233304 2 C s
68 0.154416 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174862D+00
MO Center= 2.7D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.404214 9 O s 248 -0.307058 10 O s
223 0.298431 9 O s 252 -0.200443 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138758D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395137 3 O s 6 -0.329852 1 O s
68 0.271105 3 O s 10 -0.214204 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053211D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419261 11 N s 281 0.227356 11 N s
151 0.223468 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240480D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.305018 5 C s 93 0.265822 4 C s
277 -0.174179 11 N s
Vector 17 Occ=2.000000D+00 E=-8.334522D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288831 6 C s 93 0.263390 4 C s
190 -0.161813 8 C s 277 0.162274 11 N s
Vector 18 Occ=2.000000D+00 E=-7.587688D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298426 5 C s 190 -0.202745 8 C s
93 -0.167585 4 C s 35 -0.163708 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216645D-01
MO Center= 9.3D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259618 10 O px 190 -0.192577 8 C s
245 0.174690 10 O px 253 0.165087 10 O px
155 0.154385 6 C s
Vector 20 Occ=2.000000D+00 E=-6.956048D-01
MO Center= -1.3D+00, 2.5D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284896 1 O py 35 0.249770 2 C s
4 0.191666 1 O py 12 0.175611 1 O py
Vector 21 Occ=2.000000D+00 E=-6.437233D-01
MO Center= 6.6D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155265 8 C s
Vector 22 Occ=2.000000D+00 E=-6.235089D-01
MO Center= 1.4D+00, 6.6D-02, -4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.169930 11 N pz 362 0.162199 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028587D-01
MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.182894 11 N px 152 0.168517 6 C px
Vector 24 Occ=2.000000D+00 E=-5.913849D-01
MO Center= -3.2D-01, 3.4D-01, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.173605 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773615D-01
MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.203029 9 O px 101 0.156000 4 C s
224 0.151957 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534480D-01
MO Center= 4.3D-01, -7.0D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177230 10 O pz 191 0.171298 8 C px
Vector 27 Occ=2.000000D+00 E=-5.421815D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.247254 4 C s 9 -0.186654 1 O pz
66 0.158109 3 O py 43 -0.154165 2 C s
159 -0.153346 6 C s
Vector 28 Occ=2.000000D+00 E=-5.317819D-01
MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.223925 4 C s 159 -0.173869 6 C s
36 -0.162480 2 C px
Vector 29 Occ=2.000000D+00 E=-5.220820D-01
MO Center= -2.9D-01, 5.5D-01, 5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171858 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940372D-01
MO Center= -3.7D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.174914 5 C s 159 0.155596 6 C s
Vector 31 Occ=2.000000D+00 E=-4.791767D-01
MO Center= -1.6D-01, -1.8D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.246468 6 C s 130 0.238078 5 C s
198 -0.215903 8 C s 250 0.176685 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632707D-01
MO Center= 2.3D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172681 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484252D-01
MO Center= -1.4D-01, 5.4D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.218814 5 C px 94 0.207536 4 C px
127 -0.180304 5 C px
Vector 34 Occ=2.000000D+00 E=-4.301697D-01
MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203554 1 O pz 13 0.164151 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176172D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.353460 4 C s 159 -0.328202 6 C s
222 -0.250608 9 O pz 251 0.227398 10 O pz
226 -0.225972 9 O pz 255 0.213379 10 O pz
130 -0.204028 5 C s 218 -0.167728 9 O pz
155 -0.152441 6 C s 247 0.151914 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.006019D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.197779 11 N pz 221 0.196602 9 O py
284 0.192404 11 N pz 225 0.189477 9 O py
283 0.166737 11 N py 279 0.156797 11 N py
281 -0.152363 11 N s
Vector 37 Occ=2.000000D+00 E=-3.881315D-01
MO Center= -1.5D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286623 3 O px 7 0.260778 1 O px
11 0.255685 1 O px 69 -0.251271 3 O px
61 -0.191583 3 O px 3 0.175398 1 O px
Vector 38 Occ=2.000000D+00 E=-3.620053D-01
MO Center= 8.8D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222146 9 O py 225 0.219812 9 O py
281 0.181702 11 N s 155 0.170992 6 C s
279 -0.165490 11 N py 283 -0.166224 11 N py
280 -0.158168 11 N pz 284 -0.157121 11 N pz
217 0.151759 9 O py
Vector 39 Occ=2.000000D+00 E=-3.474416D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.447411 4 C s 67 -0.342875 3 O pz
71 -0.316154 3 O pz 159 -0.280351 6 C s
63 -0.233069 3 O pz 43 -0.199850 2 C s
Vector 40 Occ=0.000000D+00 E=-2.274583D-02
MO Center= 3.3D+00, 4.5D-01, 1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.853425 2 C s 159 1.748709 6 C s
160 1.391600 6 C px 364 -1.186333 18 H s
130 1.145372 5 C s 374 -1.049580 19 H s
198 0.859533 8 C s 344 -0.784447 16 H s
334 -0.708365 15 H s 101 -0.670668 4 C s
Vector 41 Occ=0.000000D+00 E=-3.354867D-03
MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.487231 4 C s 344 -2.294928 16 H s
198 2.132758 8 C s 314 -1.645848 13 H s
159 -1.395252 6 C s 364 1.224035 18 H s
178 1.153395 7 H s 133 -0.851234 5 C pz
161 0.812739 6 C py 162 -0.602464 6 C pz
Vector 42 Occ=0.000000D+00 E= 5.920333D-03
MO Center= 1.5D+00, 9.8D-02, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.432275 8 C s 334 2.370412 15 H s
161 1.792518 6 C py 130 -1.773283 5 C s
354 -1.466469 17 H s 43 -1.452737 2 C s
131 -1.396773 5 C px 159 -1.403387 6 C s
133 -1.389900 5 C pz 344 -1.291883 16 H s
Vector 43 Occ=0.000000D+00 E= 7.912520D-03
MO Center= 6.6D-01, 1.5D-01, -8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.297366 8 C s 178 -2.857588 7 H s
374 1.937933 19 H s 43 1.779766 2 C s
162 1.604234 6 C pz 130 -1.388323 5 C s
200 1.256033 8 C py 324 -1.172540 14 H s
159 -1.044176 6 C s 314 -0.955023 13 H s
Vector 44 Occ=0.000000D+00 E= 1.937846D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.087693 4 C s 354 2.084519 17 H s
314 -1.872360 13 H s 198 -1.300886 8 C s
159 -1.109167 6 C s 199 -1.022359 8 C px
103 0.808408 4 C py 324 -0.776272 14 H s
43 0.724748 2 C s 131 0.696726 5 C px
Vector 45 Occ=0.000000D+00 E= 3.249489D-02
MO Center= -5.0D-01, 3.5D-02, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.635143 6 C s 101 -7.510827 4 C s
130 5.838699 5 C s 198 -5.557526 8 C s
324 3.871979 14 H s 344 -3.345973 16 H s
103 2.842032 4 C py 314 -2.649502 13 H s
131 -2.388953 5 C px 374 2.366437 19 H s
Vector 46 Occ=0.000000D+00 E= 3.330872D-02
MO Center= 1.2D+00, 2.7D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.741387 4 C s 159 -4.012782 6 C s
178 3.921540 7 H s 160 3.332805 6 C px
314 -2.952095 13 H s 344 2.679577 16 H s
364 -2.304485 18 H s 43 -2.264221 2 C s
133 1.902996 5 C pz 161 -1.543631 6 C py
Vector 47 Occ=0.000000D+00 E= 3.616086D-02
MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.827959 4 C s 198 -5.511488 8 C s
43 -3.774217 2 C s 314 3.497255 13 H s
334 3.197608 15 H s 324 -2.817133 14 H s
103 -2.606122 4 C py 130 2.534130 5 C s
344 -2.533519 16 H s 354 2.340972 17 H s
Vector 48 Occ=0.000000D+00 E= 4.691057D-02
MO Center= -5.0D-02, 1.3D-02, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.486829 2 C s 198 5.989245 8 C s
130 -5.428219 5 C s 334 4.905341 15 H s
101 -4.733367 4 C s 324 4.599586 14 H s
103 3.315054 4 C py 344 -3.083470 16 H s
304 -2.986323 12 H s 161 2.781128 6 C py
Vector 49 Occ=0.000000D+00 E= 4.957425D-02
MO Center= -7.0D-01, 5.2D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.191608 4 C s 178 -4.123225 7 H s
131 3.275533 5 C px 162 3.077404 6 C pz
344 -3.073373 16 H s 132 -2.938476 5 C py
334 2.627955 15 H s 102 1.961245 4 C px
200 -1.644333 8 C py 133 -1.568731 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.505817D-02
MO Center= -2.3D-01, 5.2D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.402585 2 C s 198 -3.959565 8 C s
285 3.451082 11 N s 334 3.033167 15 H s
160 -2.963021 6 C px 178 -2.664729 7 H s
200 -2.464932 8 C py 131 2.398957 5 C px
161 -2.275779 6 C py 132 -2.168164 5 C py
Vector 51 Occ=0.000000D+00 E= 6.715646D-02
MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -6.080159 8 C s 43 5.802533 2 C s
178 4.447701 7 H s 101 -3.818951 4 C s
159 3.772445 6 C s 314 3.379648 13 H s
130 3.321322 5 C s 161 -3.317178 6 C py
364 -3.132722 18 H s 334 -3.033884 15 H s
Vector 52 Occ=0.000000D+00 E= 7.898063D-02
MO Center= 6.6D-01, -1.8D-01, -3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.540785 11 N s 101 -5.242562 4 C s
131 -3.894738 5 C px 160 -3.489286 6 C px
178 3.163817 7 H s 324 -2.862016 14 H s
198 -2.755801 8 C s 374 2.190396 19 H s
200 -2.018115 8 C py 130 -2.001821 5 C s
Vector 53 Occ=0.000000D+00 E= 8.283163D-02
MO Center= -1.1D+00, 2.9D-01, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.161009 4 C s 43 -11.012207 2 C s
130 4.151334 5 C s 46 3.496368 2 C pz
104 3.310466 4 C pz 162 3.305380 6 C pz
200 -3.219429 8 C py 45 3.116630 2 C py
160 -3.095950 6 C px 285 2.606234 11 N s
Vector 54 Occ=0.000000D+00 E= 9.062563D-02
MO Center= 5.2D-02, -1.4D-01, -5.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.568653 4 C s 159 -8.333842 6 C s
43 -7.659329 2 C s 160 -7.437259 6 C px
285 6.213850 11 N s 324 3.849774 14 H s
178 3.751759 7 H s 130 -3.084515 5 C s
314 -2.803418 13 H s 46 2.758763 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.483503D-02
MO Center= 1.5D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.843797 8 C s 43 9.407058 2 C s
130 -7.993854 5 C s 161 7.819653 6 C py
101 -7.173816 4 C s 104 -5.406194 4 C pz
200 3.703723 8 C py 159 -3.105693 6 C s
199 3.045122 8 C px 324 -2.889313 14 H s
Vector 56 Occ=0.000000D+00 E= 9.928238D-02
MO Center= -5.0D-02, 2.8D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.353610 4 C s 159 -6.300225 6 C s
43 4.271132 2 C s 161 -3.788377 6 C py
130 -3.712969 5 C s 102 3.133445 4 C px
131 3.064267 5 C px 200 2.727532 8 C py
72 -2.706864 3 O s 160 1.792122 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041742D-01
MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.292157 4 C s 159 -9.156508 6 C s
131 8.058288 5 C px 162 5.390863 6 C pz
102 4.509519 4 C px 201 -3.596492 8 C pz
43 -3.578135 2 C s 161 -3.494259 6 C py
46 3.133180 2 C pz 178 -2.546892 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096344D-01
MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.337185 6 C s 130 15.614820 5 C s
198 -14.317563 8 C s 101 -12.078913 4 C s
160 7.973469 6 C px 285 -7.238031 11 N s
162 -5.541073 6 C pz 199 -5.098604 8 C px
102 -4.794864 4 C px 200 -4.236985 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184875D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.117758 8 C s 43 10.715141 2 C s
161 4.548832 6 C py 314 -4.216013 13 H s
101 -3.909770 4 C s 132 3.920744 5 C py
133 -3.687673 5 C pz 344 -3.666413 16 H s
334 -3.648117 15 H s 200 3.256794 8 C py
Vector 60 Occ=0.000000D+00 E= 1.232197D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.234391 4 C s 159 -16.040737 6 C s
131 8.670243 5 C px 178 7.532985 7 H s
130 -7.242859 5 C s 43 -4.958848 2 C s
162 -3.527148 6 C pz 102 3.415706 4 C px
304 2.558785 12 H s 133 2.393381 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.306137D-01
MO Center= 5.4D-01, 4.2D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.321485 2 C s 198 -17.205582 8 C s
104 -8.614617 4 C pz 161 -8.081261 6 C py
159 7.367974 6 C s 131 7.130845 5 C px
101 -5.862568 4 C s 178 -5.606601 7 H s
130 5.140847 5 C s 133 4.991434 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.356244D-01
MO Center= -6.3D-01, 9.1D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.552058 8 C s 130 -8.372624 5 C s
178 6.807602 7 H s 159 -5.868275 6 C s
132 5.678695 5 C py 161 5.492066 6 C py
101 -5.265643 4 C s 334 -4.880267 15 H s
102 4.287796 4 C px 43 4.149830 2 C s
Vector 63 Occ=0.000000D+00 E= 1.399340D-01
MO Center= 5.8D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.348766 8 C s 159 24.787356 6 C s
130 19.169188 5 C s 101 -17.700408 4 C s
161 -10.857573 6 C py 162 -9.443277 6 C pz
131 -8.389967 5 C px 285 -7.276755 11 N s
133 6.946106 5 C pz 199 -6.840110 8 C px
Vector 64 Occ=0.000000D+00 E= 1.439196D-01
MO Center= 3.6D-02, 1.5D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.653834 8 C s 101 21.204959 4 C s
159 -18.172383 6 C s 43 -16.401311 2 C s
130 -11.567179 5 C s 161 8.050673 6 C py
46 6.645712 2 C pz 200 6.653859 8 C py
104 5.444243 4 C pz 344 5.319668 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475799D-01
MO Center= -4.3D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.370279 14 H s 101 -7.906809 4 C s
103 7.928134 4 C py 130 -5.830755 5 C s
314 -4.462699 13 H s 43 4.435624 2 C s
199 4.210979 8 C px 344 3.828058 16 H s
162 -3.358796 6 C pz 334 -3.175830 15 H s
Vector 66 Occ=0.000000D+00 E= 1.512895D-01
MO Center= 1.0D+00, 9.1D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.377678 4 C s 178 -7.874459 7 H s
43 -7.720119 2 C s 162 7.737083 6 C pz
132 -6.656012 5 C py 103 6.408221 4 C py
160 5.894711 6 C px 285 -5.402862 11 N s
133 -5.192219 5 C pz 324 5.143775 14 H s
Vector 67 Occ=0.000000D+00 E= 1.616233D-01
MO Center= 5.1D-02, 1.7D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.533033 4 C s 198 8.237892 8 C s
344 7.539246 16 H s 324 -6.941634 14 H s
132 6.786467 5 C py 159 -5.643969 6 C s
160 5.399957 6 C px 133 5.203121 5 C pz
334 -5.010936 15 H s 103 -3.836816 4 C py
Vector 68 Occ=0.000000D+00 E= 1.650126D-01
MO Center= -8.4D-02, 4.0D-01, 2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.413598 2 C s 198 -15.805169 8 C s
102 11.984334 4 C px 161 -8.922684 6 C py
160 8.318068 6 C px 159 -7.259142 6 C s
46 -6.912017 2 C pz 131 6.836876 5 C px
133 5.705304 5 C pz 104 -5.274900 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.683628D-01
MO Center= 1.2D+00, -4.4D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.549962 4 C s 159 -19.923777 6 C s
43 -13.727781 2 C s 131 8.413740 5 C px
102 6.701760 4 C px 161 -6.324029 6 C py
198 -5.742196 8 C s 133 4.614169 5 C pz
104 4.399396 4 C pz 132 -3.789857 5 C py
Vector 70 Occ=0.000000D+00 E= 1.736974D-01
MO Center= 1.1D-01, 8.6D-01, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.060777 2 C s 130 -23.930031 5 C s
159 -19.860542 6 C s 198 14.609832 8 C s
131 8.632155 5 C px 102 8.392802 4 C px
334 6.764236 15 H s 132 -6.054205 5 C py
46 -5.611230 2 C pz 324 5.435112 14 H s
Vector 71 Occ=0.000000D+00 E= 1.808250D-01
MO Center= 9.5D-01, 1.5D-01, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.818348 4 C s 43 -19.354763 2 C s
159 -12.300768 6 C s 132 -9.454971 5 C py
104 8.247576 4 C pz 103 7.133847 4 C py
162 5.576458 6 C pz 131 5.171096 5 C px
334 5.168927 15 H s 46 4.585949 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985153D-01
MO Center= 1.8D+00, 6.6D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.098803 4 C s 159 -25.053904 6 C s
131 14.363547 5 C px 130 -11.056849 5 C s
102 9.808008 4 C px 178 5.817967 7 H s
198 5.647019 8 C s 133 3.768014 5 C pz
132 -3.700356 5 C py 334 -3.383323 15 H s
Vector 73 Occ=0.000000D+00 E= 2.030248D-01
MO Center= 1.1D+00, 4.7D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.401156 4 C s 159 -33.106217 6 C s
198 19.246434 8 C s 130 -18.217091 5 C s
131 15.666797 5 C px 162 12.276401 6 C pz
43 -9.728655 2 C s 102 9.119899 4 C px
285 7.076443 11 N s 178 -6.550417 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130876D-01
MO Center= 1.1D+00, 2.2D-02, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.273660 4 C s 43 -27.981014 2 C s
198 -26.833301 8 C s 130 12.734558 5 C s
161 -10.446212 6 C py 132 -10.062448 5 C py
162 9.268763 6 C pz 285 8.700658 11 N s
104 8.572201 4 C pz 131 7.740314 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186940D-01
MO Center= 9.8D-01, -2.4D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.701007 8 C s 101 12.903289 4 C s
285 -9.364284 11 N s 160 7.769702 6 C px
178 -7.196181 7 H s 162 7.080220 6 C pz
155 6.177025 6 C s 43 -5.584244 2 C s
200 5.357849 8 C py 159 -4.574468 6 C s
Vector 76 Occ=0.000000D+00 E= 2.266424D-01
MO Center= 3.9D-01, 6.4D-02, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.464487 2 C s 198 -7.500604 8 C s
161 -6.821010 6 C py 159 -5.171033 6 C s
162 -4.745160 6 C pz 101 4.240801 4 C s
14 -4.135408 1 O s 199 -4.080648 8 C px
304 -4.074831 12 H s 285 4.041650 11 N s
Vector 77 Occ=0.000000D+00 E= 2.338298D-01
MO Center= -3.0D-01, -6.4D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.361923 8 C s 130 -10.764357 5 C s
159 -9.205159 6 C s 161 7.325657 6 C py
43 5.441848 2 C s 133 -4.724913 5 C pz
194 -3.615906 8 C s 160 3.404345 6 C px
200 3.159731 8 C py 126 2.588032 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420678D-01
MO Center= -1.5D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.624314 4 C s 43 13.548403 2 C s
198 10.557524 8 C s 104 -8.210428 4 C pz
130 -8.162332 5 C s 132 7.024958 5 C py
133 6.101183 5 C pz 334 -4.582327 15 H s
343 3.813354 16 H s 344 3.751559 16 H s
Vector 79 Occ=0.000000D+00 E= 2.454381D-01
MO Center= -3.6D-01, -7.2D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.729718 2 C s 101 -11.150414 4 C s
159 5.337439 6 C s 39 5.224131 2 C s
285 4.840971 11 N s 194 -4.616996 8 C s
14 -4.553552 1 O s 198 -4.494362 8 C s
46 -2.974866 2 C pz 227 2.902881 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547041D-01
MO Center= -4.5D-01, 3.1D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.442161 2 C s 198 -13.849219 8 C s
161 -8.592254 6 C py 101 -6.356462 4 C s
285 5.208837 11 N s 104 -4.628648 4 C pz
133 4.464196 5 C pz 103 -4.436925 4 C py
131 4.296211 5 C px 46 -4.008352 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.626653D-01
MO Center= 4.7D-02, 9.9D-01, -9.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.100840 2 C s 101 -15.912499 4 C s
104 -9.563405 4 C pz 131 9.393226 5 C px
130 -8.804223 5 C s 46 -7.597129 2 C pz
344 -6.685619 16 H s 44 5.931892 2 C px
14 -5.872856 1 O s 102 5.594598 4 C px
Vector 82 Occ=0.000000D+00 E= 2.657788D-01
MO Center= 2.9D-01, 4.4D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.518395 6 C s 130 15.502755 5 C s
101 -11.163298 4 C s 198 -10.892358 8 C s
285 -9.263660 11 N s 103 7.727915 4 C py
102 -5.480439 4 C px 126 -5.449390 5 C s
132 -5.057863 5 C py 314 -4.476973 13 H s
Vector 83 Occ=0.000000D+00 E= 2.727046D-01
MO Center= 9.3D-01, -7.6D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.129120 6 C s 285 -9.810879 11 N s
101 -9.017757 4 C s 178 -6.213682 7 H s
160 5.620976 6 C px 130 5.520688 5 C s
131 -5.386071 5 C px 198 4.531694 8 C s
133 -4.246314 5 C pz 132 -3.984663 5 C py
Vector 84 Occ=0.000000D+00 E= 2.829240D-01
MO Center= 2.7D-01, -6.6D-01, 5.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.123240 4 C s 159 -25.543838 6 C s
43 -19.438390 2 C s 198 15.827874 8 C s
130 -11.438275 5 C s 162 8.919337 6 C pz
104 8.702285 4 C pz 161 8.491374 6 C py
285 7.037752 11 N s 131 6.622893 5 C px
Vector 85 Occ=0.000000D+00 E= 2.911789D-01
MO Center= 3.2D-01, -2.5D-01, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.031819 8 C s 159 -24.007081 6 C s
130 -19.411443 5 C s 101 19.109883 4 C s
285 13.789536 11 N s 162 12.169870 6 C pz
160 -9.985855 6 C px 43 -8.196740 2 C s
161 7.964754 6 C py 178 -7.626146 7 H s
Vector 86 Occ=0.000000D+00 E= 2.949136D-01
MO Center= -3.2D-01, 6.4D-02, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.922032 4 C s 159 -34.041811 6 C s
198 22.362758 8 C s 130 -18.444769 5 C s
43 -12.009413 2 C s 131 6.807674 5 C px
285 6.612638 11 N s 200 6.258483 8 C py
102 5.678688 4 C px 104 4.548448 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.013320D-01
MO Center= -2.0D-01, -4.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.543212 4 C s 43 -13.011733 2 C s
160 -8.192646 6 C px 285 7.705045 11 N s
103 7.326946 4 C py 159 -6.396829 6 C s
324 5.953020 14 H s 132 -5.781883 5 C py
162 5.495697 6 C pz 198 -5.477257 8 C s
Vector 88 Occ=0.000000D+00 E= 3.073780D-01
MO Center= 4.6D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.448677 11 N s 198 -4.484632 8 C s
131 -4.307734 5 C px 200 -4.220365 8 C py
101 -3.818756 4 C s 353 -3.774874 17 H s
43 3.418648 2 C s 363 -3.332695 18 H s
103 -3.270958 4 C py 159 2.909398 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111993D-01
MO Center= -2.9D-01, -5.9D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.672023 4 C s 159 -12.174432 6 C s
198 10.873333 8 C s 43 -6.529077 2 C s
160 6.523340 6 C px 103 -5.975608 4 C py
161 5.976260 6 C py 285 -5.803999 11 N s
130 -5.245862 5 C s 303 5.077386 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158807D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.357810 4 C s 43 -8.444998 2 C s
159 -8.467672 6 C s 160 7.366005 6 C px
198 4.689560 8 C s 130 -4.339174 5 C s
14 3.781713 1 O s 304 3.565156 12 H s
324 -3.560498 14 H s 39 -3.539724 2 C s
Vector 91 Occ=0.000000D+00 E= 3.228594D-01
MO Center= -2.0D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.777667 4 C s 162 8.599243 6 C pz
198 -7.547190 8 C s 159 -6.767690 6 C s
43 -6.408871 2 C s 324 -4.554905 14 H s
161 -4.457461 6 C py 178 -4.295371 7 H s
256 4.145893 10 O s 103 -3.764398 4 C py
Vector 92 Occ=0.000000D+00 E= 3.283129D-01
MO Center= -3.3D-01, 2.3D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.807002 4 C s 43 -22.887364 2 C s
159 -14.125956 6 C s 162 9.896077 6 C pz
160 -8.813018 6 C px 198 7.732888 8 C s
303 7.160937 12 H s 131 5.829686 5 C px
104 4.807568 4 C pz 14 -4.638636 1 O s
Vector 93 Occ=0.000000D+00 E= 3.317343D-01
MO Center= -1.4D-01, 1.1D+00, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.246575 4 C s 43 -12.879011 2 C s
159 -6.611521 6 C s 162 -5.206693 6 C pz
178 5.181507 7 H s 130 5.009977 5 C s
256 -4.780069 10 O s 103 -4.738751 4 C py
39 -4.332694 2 C s 104 4.099538 4 C pz
Vector 94 Occ=0.000000D+00 E= 3.410775D-01
MO Center= -8.1D-01, -5.8D-01, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.116985 8 C s 43 -8.442742 2 C s
103 8.432371 4 C py 161 8.412493 6 C py
102 -6.743540 4 C px 314 -6.677107 13 H s
101 -4.654724 4 C s 160 -4.397989 6 C px
201 4.283637 8 C pz 131 -4.211269 5 C px
Vector 95 Occ=0.000000D+00 E= 3.424144D-01
MO Center= -7.6D-01, -1.8D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.374275 4 C s 159 -18.319971 6 C s
198 17.366057 8 C s 130 -9.725326 5 C s
160 7.636442 6 C px 285 -6.839747 11 N s
161 5.391467 6 C py 102 4.477530 4 C px
256 -3.836793 10 O s 162 3.695453 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.567554D-01
MO Center= -8.2D-01, 9.3D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.905995 11 N s 43 7.176478 2 C s
178 6.078573 7 H s 101 5.751312 4 C s
162 -5.668310 6 C pz 46 -5.389376 2 C pz
131 5.108958 5 C px 160 -5.092610 6 C px
102 5.053502 4 C px 227 -4.395204 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656774D-01
MO Center= -8.7D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.370110 2 C s 285 12.973953 11 N s
101 -11.864056 4 C s 160 -5.595508 6 C px
130 -5.237361 5 C s 104 -4.926162 4 C pz
103 4.275029 4 C py 303 3.770998 12 H s
353 -3.462693 17 H s 72 -3.377893 3 O s
Vector 98 Occ=0.000000D+00 E= 3.774822D-01
MO Center= -9.5D-02, 8.1D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.701909 5 C s 198 -26.512068 8 C s
159 23.009354 6 C s 43 -19.055882 2 C s
101 17.746473 4 C s 161 -9.330979 6 C py
285 -8.258075 11 N s 178 -6.789571 7 H s
46 6.598966 2 C pz 177 -6.407188 7 H s
Vector 99 Occ=0.000000D+00 E= 3.841815D-01
MO Center= -3.5D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.945488 2 C s 130 -13.640385 5 C s
159 -12.852976 6 C s 72 -7.067658 3 O s
198 6.306191 8 C s 102 6.003425 4 C px
131 5.520311 5 C px 46 -4.817700 2 C pz
285 -4.567356 11 N s 324 4.500436 14 H s
Vector 100 Occ=0.000000D+00 E= 3.939441D-01
MO Center= 6.4D-01, -6.0D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.468854 4 C s 159 -24.887961 6 C s
256 14.582521 10 O s 198 -13.708381 8 C s
131 12.403627 5 C px 102 10.341997 4 C px
285 10.256215 11 N s 162 8.945582 6 C pz
132 -7.958365 5 C py 130 -7.608909 5 C s
Vector 101 Occ=0.000000D+00 E= 4.035275D-01
MO Center= -5.1D-01, -6.4D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.126490 4 C s 159 -17.455163 6 C s
285 10.719404 11 N s 130 -10.556807 5 C s
162 9.059237 6 C pz 256 8.427365 10 O s
43 -7.771702 2 C s 132 -7.021414 5 C py
131 6.625756 5 C px 103 5.740976 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140783D-01
MO Center= -3.4D-02, -2.9D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.481099 4 C s 159 -21.671818 6 C s
198 -15.518179 8 C s 285 14.756854 11 N s
131 11.720933 5 C px 102 10.375853 4 C px
14 -9.524884 1 O s 43 9.548273 2 C s
161 -8.838986 6 C py 130 -7.582001 5 C s
Vector 103 Occ=0.000000D+00 E= 4.214393D-01
MO Center= -4.1D-01, -1.8D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.724169 2 C s 101 -23.762720 4 C s
14 -14.467666 1 O s 159 8.629774 6 C s
303 8.651068 12 H s 39 7.584010 2 C s
227 -5.265308 9 O s 285 -4.925931 11 N s
45 -4.371363 2 C py 198 3.974814 8 C s
Vector 104 Occ=0.000000D+00 E= 4.352039D-01
MO Center= -2.2D-01, 2.8D-01, 8.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.792759 4 C s 159 -11.994559 6 C s
14 -5.877004 1 O s 102 5.209450 4 C px
130 -5.073102 5 C s 131 4.775791 5 C px
285 4.742619 11 N s 126 -4.625894 5 C s
132 -4.575886 5 C py 256 -2.865041 10 O s
Vector 105 Occ=0.000000D+00 E= 4.505418D-01
MO Center= 1.8D-01, -5.1D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.471299 4 C s 285 8.597660 11 N s
256 -5.863808 10 O s 162 5.208334 6 C pz
43 -4.995122 2 C s 160 -4.863997 6 C px
39 4.804478 2 C s 303 -4.595383 12 H s
159 -4.526381 6 C s 198 4.138263 8 C s
Vector 106 Occ=0.000000D+00 E= 4.652334D-01
MO Center= -5.1D-01, 3.0D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.748019 2 C s 198 -8.438559 8 C s
14 -8.015921 1 O s 285 -6.758706 11 N s
39 6.172616 2 C s 101 -5.820068 4 C s
103 5.812230 4 C py 227 5.532868 9 O s
132 -5.293190 5 C py 160 4.683916 6 C px
Vector 107 Occ=0.000000D+00 E= 4.696644D-01
MO Center= -1.7D-01, 3.4D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.611410 8 C s 159 -23.304145 6 C s
130 -20.702665 5 C s 101 13.437627 4 C s
97 10.342214 4 C s 200 7.966489 8 C py
161 6.993697 6 C py 43 6.402808 2 C s
227 -6.405342 9 O s 131 6.068364 5 C px
Vector 108 Occ=0.000000D+00 E= 4.767662D-01
MO Center= 9.4D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.856233 8 C s 256 -6.067079 10 O s
194 5.521169 8 C s 155 4.734820 6 C s
126 4.683588 5 C s 101 -4.243059 4 C s
285 -4.171542 11 N s 161 4.040693 6 C py
200 4.032840 8 C py 227 -3.854854 9 O s
Vector 109 Occ=0.000000D+00 E= 4.959114D-01
MO Center= -8.2D-01, 9.1D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.569243 3 O s 39 -5.446403 2 C s
43 -5.152326 2 C s 101 -4.667262 4 C s
155 4.469972 6 C s 103 4.411724 4 C py
133 -4.429650 5 C pz 41 -3.440832 2 C py
194 -3.356678 8 C s 344 -3.339674 16 H s
Vector 110 Occ=0.000000D+00 E= 5.041628D-01
MO Center= -1.2D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.936921 2 C s 155 9.343460 6 C s
194 -7.228143 8 C s 133 -5.731365 5 C pz
39 5.561160 2 C s 14 -5.126064 1 O s
344 -4.301749 16 H s 72 -4.030798 3 O s
131 3.664734 5 C px 162 3.457632 6 C pz
center of mass
--------------
x = -0.04529057 y = -0.02570953 z = 0.03884166
moments of inertia (a.u.)
------------------
1478.954326517126 513.109090500801 420.083417478524
513.109090500801 1521.628104472023 -316.188214136069
420.083417478524 -316.188214136069 2185.365721943012
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.105931 -0.182796 -0.182796 2.471524
1 0 1 0 0.123657 -0.466959 -0.466959 1.057575
1 0 0 1 -1.022472 -0.170396 -0.170396 -0.681680
2 2 0 0 -40.071304 -326.377992 -326.377992 612.684680
2 1 1 0 3.671434 131.798153 131.798153 -259.924871
2 1 0 1 5.500060 108.759285 108.759285 -212.018510
2 0 2 0 -54.024331 -305.920669 -305.920669 557.817007
2 0 1 1 -6.586811 -78.573345 -78.573345 150.559879
2 0 0 2 -46.759097 -134.776180 -134.776180 222.793263
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.255631 0.245359 2.750818 -0.000125 0.000042 -0.000171
2 C -2.868336 2.354997 1.415090 0.000014 -0.000261 0.000044
3 O -3.094932 4.401854 2.355666 0.000067 0.000128 0.000011
4 C -2.036880 2.001483 -1.312368 -0.000142 -0.000034 -0.000053
5 C 0.851839 1.902230 -1.497779 0.000061 0.000018 -0.000018
6 C 2.133660 -0.194198 0.050663 0.000300 0.000380 0.000282
7 H 1.653739 0.047331 2.041947 -0.000114 -0.000053 -0.000062
8 C 1.076717 -2.765505 -0.753406 0.000268 -0.000130 -0.000313
9 O -1.004067 -3.482450 -0.153380 -0.000163 -0.000059 0.000129
10 O 2.576117 -4.118812 -2.217449 -0.000054 0.000030 -0.000108
11 N 4.860486 -0.151582 -0.404841 -0.000122 -0.000061 0.000200
12 H -2.803582 -1.247855 1.766790 0.000108 0.000015 0.000105
13 H -2.699208 3.642013 -2.354916 0.000050 0.000044 0.000125
14 H -2.880507 0.311587 -2.125418 0.000043 -0.000035 -0.000013
15 H 1.614153 3.700259 -0.834561 0.000035 -0.000019 -0.000054
16 H 1.401160 1.683447 -3.475466 0.000004 0.000004 0.000002
17 H 4.159340 -3.169984 -2.333221 -0.000117 -0.000050 0.000088
18 H 5.850730 -0.578397 1.173880 -0.000036 0.000072 0.000059
19 H 5.438408 1.568597 -1.005272 -0.000075 -0.000030 -0.000252
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.29 |
----------------------------------------
| WALL | 0.01 | 11.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -551.61761604 -4.2D-06 0.00027 0.00006 0.00166 0.00445 809.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33713 -0.00008
2 Stretch 1 12 0.97609 -0.00004
3 Stretch 2 3 1.19805 0.00011
4 Stretch 2 4 1.52044 -0.00004
5 Stretch 4 5 1.53269 -0.00002
6 Stretch 4 13 1.08667 -0.00004
7 Stretch 4 14 1.08816 0.00001
8 Stretch 5 6 1.53696 -0.00011
9 Stretch 5 15 1.09143 -0.00002
10 Stretch 5 16 1.09232 -0.00000
11 Stretch 6 7 1.09142 -0.00004
12 Stretch 6 8 1.53144 0.00027
13 Stretch 6 11 1.46314 -0.00023
14 Stretch 8 9 1.20714 0.00020
15 Stretch 8 10 1.32009 -0.00008
16 Stretch 10 17 0.97866 -0.00013
17 Stretch 11 18 1.01170 0.00002
18 Stretch 11 19 1.01148 0.00003
19 Bend 1 2 3 121.32369 0.00002
20 Bend 1 2 4 116.32344 0.00004
21 Bend 2 1 12 110.87349 0.00004
22 Bend 2 4 5 110.70785 0.00000
23 Bend 2 4 13 106.87631 -0.00001
24 Bend 2 4 14 110.96043 0.00001
25 Bend 3 2 4 122.31527 -0.00005
26 Bend 4 5 6 115.51666 -0.00011
27 Bend 4 5 15 108.55248 0.00005
28 Bend 4 5 16 109.29198 0.00002
29 Bend 5 4 13 108.45494 -0.00001
30 Bend 5 4 14 110.83649 -0.00001
31 Bend 5 6 7 109.11730 -0.00001
32 Bend 5 6 8 109.39081 -0.00004
33 Bend 5 6 11 109.65127 -0.00001
34 Bend 6 5 15 107.13920 0.00001
35 Bend 6 5 16 108.47183 0.00005
36 Bend 6 8 9 122.63596 -0.00007
37 Bend 6 8 10 115.18513 0.00009
38 Bend 6 11 18 111.79804 -0.00003
39 Bend 6 11 19 111.33411 -0.00002
40 Bend 7 6 8 106.69711 0.00000
41 Bend 7 6 11 112.75133 0.00003
42 Bend 8 6 11 109.15386 0.00002
43 Bend 8 10 17 105.84072 -0.00006
44 Bend 9 8 10 122.14954 -0.00002
45 Bend 13 4 14 108.87297 0.00003
46 Bend 15 5 16 107.58531 -0.00002
47 Bend 18 11 19 107.68013 0.00005
48 Torsion 1 2 4 5 -90.08874 -0.00000
49 Torsion 1 2 4 13 151.98499 0.00001
50 Torsion 1 2 4 14 33.41741 -0.00002
51 Torsion 2 4 5 6 58.43511 -0.00002
52 Torsion 2 4 5 15 -61.87266 -0.00000
53 Torsion 2 4 5 16 -178.94559 -0.00001
54 Torsion 3 2 1 12 -173.35627 0.00006
55 Torsion 3 2 4 5 87.70700 -0.00000
56 Torsion 3 2 4 13 -30.21928 0.00001
57 Torsion 3 2 4 14 -148.78686 -0.00001
58 Torsion 4 2 1 12 4.46302 0.00006
59 Torsion 4 5 6 7 -59.01522 0.00001
60 Torsion 4 5 6 8 57.36780 -0.00002
61 Torsion 4 5 6 11 177.03996 -0.00002
62 Torsion 5 6 8 9 -74.33142 -0.00001
63 Torsion 5 6 8 10 103.73468 -0.00002
64 Torsion 5 6 11 18 143.74118 -0.00003
65 Torsion 5 6 11 19 23.25343 -0.00005
66 Torsion 6 5 4 13 175.39316 -0.00004
67 Torsion 6 5 4 14 -65.14242 -0.00002
68 Torsion 6 8 10 17 5.00053 0.00003
69 Torsion 7 6 5 15 62.05917 0.00001
70 Torsion 7 6 5 16 177.93082 0.00001
71 Torsion 7 6 8 9 43.57697 -0.00004
72 Torsion 7 6 8 10 -138.35693 -0.00005
73 Torsion 7 6 11 18 21.94831 -0.00003
74 Torsion 7 6 11 19 -98.53944 -0.00006
75 Torsion 8 6 5 15 178.44219 -0.00001
76 Torsion 8 6 5 16 -65.68616 -0.00001
77 Torsion 8 6 11 18 -96.44168 -0.00006
78 Torsion 8 6 11 19 143.07058 -0.00009
79 Torsion 9 8 6 11 165.69083 0.00001
80 Torsion 9 8 10 17 -176.92298 0.00002
81 Torsion 10 8 6 11 -16.24307 -0.00000
82 Torsion 11 6 5 15 -61.88566 -0.00001
83 Torsion 11 6 5 16 53.98599 -0.00001
84 Torsion 13 4 5 15 55.08539 -0.00002
85 Torsion 13 4 5 16 -61.98753 -0.00003
86 Torsion 14 4 5 15 174.54981 0.00000
87 Torsion 14 4 5 16 57.47689 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14007E-06
Largest S eigenvalue : 6.14007E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.14D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 799.8
Time prior to 1st pass: 799.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6175876030 -1.12D+03 6.41D-05 1.92D-04 805.7
d= 0,ls=0.0,diis 2 -551.6176181120 -3.05D-05 1.12D-05 7.09D-06 811.6
d= 0,ls=0.0,diis 3 -551.6176192888 -1.18D-06 4.46D-06 5.30D-06 817.5
d= 0,ls=0.0,diis 4 -551.6176197063 -4.18D-07 2.46D-06 1.09D-06 823.4
Total DFT energy = -551.617619706315
One electron energy = -1889.657157579975
Coulomb energy = 836.441630589172
Exchange-Corr. energy = -71.666465392926
Nuclear repulsion energy = 573.264372677415
Numeric. integr. density = 78.000036942720
Total iterative time = 23.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056987D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264125D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397403 10 O s 219 0.250726 9 O s
252 0.245260 10 O s 190 0.228713 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226613D+00
MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390721 1 O s 64 0.262847 3 O s
10 0.234769 1 O s 35 0.233331 2 C s
68 0.154356 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174943D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403970 9 O s 248 -0.307466 10 O s
223 0.298282 9 O s 252 -0.200692 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138753D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395258 3 O s 6 -0.329795 1 O s
68 0.271200 3 O s 10 -0.214185 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053187D+00
MO Center= 2.1D+00, -1.1D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419229 11 N s 281 0.227401 11 N s
151 0.223475 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240681D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.305032 5 C s 93 0.265726 4 C s
277 -0.174174 11 N s
Vector 17 Occ=2.000000D+00 E=-8.334258D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288709 6 C s 93 0.263548 4 C s
190 -0.161871 8 C s 277 0.162143 11 N s
Vector 18 Occ=2.000000D+00 E=-7.586979D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298229 5 C s 190 -0.203111 8 C s
93 -0.167474 4 C s 35 -0.163724 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216960D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259479 10 O px 190 -0.191977 8 C s
245 0.174595 10 O px 253 0.164993 10 O px
155 0.155079 6 C s
Vector 20 Occ=2.000000D+00 E=-6.956040D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285049 1 O py 35 0.249805 2 C s
4 0.191761 1 O py 12 0.175720 1 O py
Vector 21 Occ=2.000000D+00 E=-6.436708D-01
MO Center= 6.5D-01, -2.3D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155285 8 C s
Vector 22 Occ=2.000000D+00 E=-6.233988D-01
MO Center= 1.4D+00, 6.1D-02, -4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.169418 11 N pz 362 0.162396 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028601D-01
MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.182498 11 N px 152 0.168306 6 C px
Vector 24 Occ=2.000000D+00 E=-5.914128D-01
MO Center= -3.2D-01, 3.5D-01, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.174716 2 C s
Vector 25 Occ=2.000000D+00 E=-5.774141D-01
MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.203024 9 O px 101 0.156637 4 C s
224 0.151840 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534672D-01
MO Center= 4.4D-01, -7.1D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177270 10 O pz 191 0.171731 8 C px
Vector 27 Occ=2.000000D+00 E=-5.422234D-01
MO Center= -7.8D-01, 4.4D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.245724 4 C s 9 -0.186386 1 O pz
66 0.158822 3 O py 43 -0.153113 2 C s
159 -0.152913 6 C s
Vector 28 Occ=2.000000D+00 E=-5.316986D-01
MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225690 4 C s 159 -0.176509 6 C s
36 -0.162399 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221618D-01
MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171484 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940265D-01
MO Center= -3.9D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.176487 5 C s 159 0.158111 6 C s
Vector 31 Occ=2.000000D+00 E=-4.792447D-01
MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.246478 6 C s 130 0.236715 5 C s
198 -0.214799 8 C s 250 0.177330 10 O py
Vector 32 Occ=2.000000D+00 E=-4.631948D-01
MO Center= 2.5D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.173740 8 C s
Vector 33 Occ=2.000000D+00 E=-4.483268D-01
MO Center= -1.4D-01, 5.5D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.219497 5 C px 94 0.208241 4 C px
127 -0.180706 5 C px
Vector 34 Occ=2.000000D+00 E=-4.301587D-01
MO Center= -7.6D-01, 6.8D-01, 6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203796 1 O pz 13 0.164370 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176485D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.354668 4 C s 159 -0.331334 6 C s
222 -0.249872 9 O pz 251 0.227573 10 O pz
226 -0.225290 9 O pz 255 0.213634 10 O pz
130 -0.204656 5 C s 218 -0.167231 9 O pz
155 -0.153985 6 C s 247 0.152032 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.003848D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.199273 11 N pz 221 0.196321 9 O py
284 0.193821 11 N pz 225 0.189225 9 O py
283 0.164309 11 N py 279 0.154195 11 N py
281 -0.152296 11 N s
Vector 37 Occ=2.000000D+00 E=-3.881202D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286526 3 O px 7 0.260498 1 O px
11 0.255357 1 O px 69 -0.251198 3 O px
61 -0.191520 3 O px 3 0.175203 1 O px
Vector 38 Occ=2.000000D+00 E=-3.621252D-01
MO Center= 8.8D-01, -6.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222194 9 O py 225 0.219860 9 O py
281 0.182553 11 N s 155 0.170925 6 C s
279 -0.163994 11 N py 283 -0.164659 11 N py
280 -0.159460 11 N pz 284 -0.158130 11 N pz
217 0.151786 9 O py
Vector 39 Occ=2.000000D+00 E=-3.474983D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.446516 4 C s 67 -0.342787 3 O pz
71 -0.316091 3 O pz 159 -0.280741 6 C s
63 -0.233016 3 O pz 43 -0.200249 2 C s
Vector 40 Occ=0.000000D+00 E=-2.271271D-02
MO Center= 3.3D+00, 4.5D-01, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.857671 2 C s 159 1.753326 6 C s
160 1.390283 6 C px 364 -1.187399 18 H s
130 1.138527 5 C s 374 -1.049570 19 H s
198 0.861565 8 C s 344 -0.781934 16 H s
334 -0.705812 15 H s 101 -0.673767 4 C s
Vector 41 Occ=0.000000D+00 E=-3.324485D-03
MO Center= 8.9D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.498194 4 C s 344 -2.292878 16 H s
198 2.160584 8 C s 314 -1.652861 13 H s
159 -1.404496 6 C s 364 1.221795 18 H s
178 1.148304 7 H s 133 -0.850733 5 C pz
161 0.819607 6 C py 162 -0.599927 6 C pz
Vector 42 Occ=0.000000D+00 E= 5.908360D-03
MO Center= 1.5D+00, 9.3D-02, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.463422 8 C s 334 2.367612 15 H s
161 1.793898 6 C py 130 -1.770877 5 C s
354 -1.460915 17 H s 43 -1.414745 2 C s
131 -1.405543 5 C px 133 -1.400206 5 C pz
159 -1.395743 6 C s 344 -1.299838 16 H s
Vector 43 Occ=0.000000D+00 E= 7.973151D-03
MO Center= 6.6D-01, 1.6D-01, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.201260 8 C s 178 -2.893682 7 H s
374 1.926594 19 H s 43 1.829554 2 C s
162 1.620050 6 C pz 130 -1.342050 5 C s
200 1.240010 8 C py 324 -1.149646 14 H s
159 -1.009641 6 C s 314 -0.969200 13 H s
Vector 44 Occ=0.000000D+00 E= 1.941573D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.126700 4 C s 354 2.085001 17 H s
314 -1.860940 13 H s 198 -1.287576 8 C s
159 -1.157972 6 C s 199 -1.016185 8 C px
103 0.800158 4 C py 324 -0.780019 14 H s
43 0.713559 2 C s 131 0.710165 5 C px
Vector 45 Occ=0.000000D+00 E= 3.246803D-02
MO Center= -4.9D-01, 4.7D-02, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.484856 6 C s 101 -7.226656 4 C s
130 5.758571 5 C s 198 -5.555094 8 C s
324 3.872630 14 H s 344 -3.218813 16 H s
103 2.897320 4 C py 314 -2.788468 13 H s
374 2.360422 19 H s 131 -2.342821 5 C px
Vector 46 Occ=0.000000D+00 E= 3.330678D-02
MO Center= 1.2D+00, 2.6D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.986324 4 C s 159 -4.353607 6 C s
178 3.986755 7 H s 160 3.395063 6 C px
314 -2.849562 13 H s 344 2.821175 16 H s
364 -2.246698 18 H s 43 -2.143052 2 C s
133 1.982650 5 C pz 161 -1.566557 6 C py
Vector 47 Occ=0.000000D+00 E= 3.620159D-02
MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.814326 4 C s 198 -5.506470 8 C s
43 -3.792018 2 C s 314 3.472390 13 H s
334 3.213475 15 H s 324 -2.797082 14 H s
103 -2.585155 4 C py 130 2.568252 5 C s
344 -2.555395 16 H s 354 2.337110 17 H s
Vector 48 Occ=0.000000D+00 E= 4.699597D-02
MO Center= -7.2D-02, -9.9D-03, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.509176 2 C s 198 6.040241 8 C s
130 -5.443744 5 C s 101 -4.830001 4 C s
334 4.850412 15 H s 324 4.591673 14 H s
103 3.276942 4 C py 344 -3.076256 16 H s
304 -3.017762 12 H s 161 2.804819 6 C py
Vector 49 Occ=0.000000D+00 E= 4.954474D-02
MO Center= -6.9D-01, 5.3D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.112398 4 C s 178 -4.153462 7 H s
131 3.273963 5 C px 162 3.109729 6 C pz
344 -3.112107 16 H s 132 -2.983988 5 C py
334 2.713362 15 H s 102 1.965600 4 C px
200 -1.625196 8 C py 133 -1.608174 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.504399D-02
MO Center= -2.3D-01, 5.3D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.405983 2 C s 198 -3.893196 8 C s
285 3.423986 11 N s 334 3.046114 15 H s
160 -2.940177 6 C px 178 -2.661713 7 H s
200 -2.446424 8 C py 131 2.368931 5 C px
161 -2.234983 6 C py 132 -2.162969 5 C py
Vector 51 Occ=0.000000D+00 E= 6.717450D-02
MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -6.211082 8 C s 43 5.754765 2 C s
178 4.454618 7 H s 159 3.806647 6 C s
101 -3.762390 4 C s 314 3.412200 13 H s
130 3.357741 5 C s 161 -3.367411 6 C py
364 -3.133513 18 H s 334 -3.083948 15 H s
Vector 52 Occ=0.000000D+00 E= 7.898858D-02
MO Center= 6.7D-01, -1.8D-01, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.533038 11 N s 101 -5.285039 4 C s
131 -3.914919 5 C px 160 -3.483595 6 C px
178 3.130375 7 H s 324 -2.861224 14 H s
198 -2.812641 8 C s 374 2.166374 19 H s
200 -2.025056 8 C py 130 -1.968401 5 C s
Vector 53 Occ=0.000000D+00 E= 8.281256D-02
MO Center= -1.1D+00, 2.9D-01, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.160196 4 C s 43 -11.044677 2 C s
130 4.141457 5 C s 46 3.513967 2 C pz
104 3.307025 4 C pz 162 3.310660 6 C pz
200 -3.204438 8 C py 45 3.113952 2 C py
160 -3.126248 6 C px 285 2.634337 11 N s
Vector 54 Occ=0.000000D+00 E= 9.062732D-02
MO Center= 5.7D-02, -1.4D-01, -5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.582445 4 C s 159 -8.363093 6 C s
43 -7.705222 2 C s 160 -7.442220 6 C px
285 6.249897 11 N s 324 3.874811 14 H s
178 3.757301 7 H s 130 -3.041146 5 C s
314 -2.798890 13 H s 46 2.760789 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.483002D-02
MO Center= 1.5D-01, -2.5D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.881252 8 C s 43 9.338114 2 C s
130 -8.043354 5 C s 161 7.860597 6 C py
101 -7.099032 4 C s 104 -5.397944 4 C pz
200 3.708053 8 C py 159 -3.171916 6 C s
199 3.060513 8 C px 324 -2.869423 14 H s
Vector 56 Occ=0.000000D+00 E= 9.932390D-02
MO Center= -5.0D-02, 2.7D-01, 2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.355950 4 C s 159 -6.319634 6 C s
43 4.282832 2 C s 161 -3.765251 6 C py
130 -3.697091 5 C s 102 3.121041 4 C px
131 3.072147 5 C px 200 2.728458 8 C py
72 -2.709764 3 O s 160 1.794794 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041922D-01
MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.277209 4 C s 159 -9.228463 6 C s
131 8.063185 5 C px 162 5.425746 6 C pz
102 4.523855 4 C px 201 -3.608211 8 C pz
43 -3.553001 2 C s 161 -3.508668 6 C py
46 3.124741 2 C pz 178 -2.558682 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096710D-01
MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.443518 6 C s 130 15.633475 5 C s
198 -14.443491 8 C s 101 -12.046214 4 C s
160 7.943829 6 C px 285 -7.252449 11 N s
162 -5.553132 6 C pz 199 -5.090829 8 C px
102 -4.794347 4 C px 200 -4.272906 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184993D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.079043 8 C s 43 10.642775 2 C s
161 4.536783 6 C py 314 -4.220102 13 H s
132 3.922160 5 C py 101 -3.880864 4 C s
133 -3.671368 5 C pz 334 -3.659281 15 H s
344 -3.648027 16 H s 200 3.250729 8 C py
Vector 60 Occ=0.000000D+00 E= 1.233340D-01
MO Center= 8.7D-01, 3.2D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.376604 4 C s 159 -16.163483 6 C s
131 8.674686 5 C px 178 7.576304 7 H s
130 -7.195199 5 C s 43 -5.147124 2 C s
162 -3.516536 6 C pz 102 3.435926 4 C px
304 2.560075 12 H s 133 2.418282 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.305917D-01
MO Center= 5.4D-01, 4.5D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.253377 2 C s 198 -17.126789 8 C s
104 -8.598330 4 C pz 161 -8.050804 6 C py
131 7.196820 5 C px 159 7.232530 6 C s
101 -5.656032 4 C s 178 -5.622065 7 H s
130 5.019455 5 C s 133 4.994155 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.356240D-01
MO Center= -6.4D-01, 9.1D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.382939 8 C s 130 -8.265202 5 C s
178 6.725303 7 H s 159 -5.728567 6 C s
132 5.639503 5 C py 161 5.411211 6 C py
101 -5.335322 4 C s 334 -4.843908 15 H s
102 4.274422 4 C px 43 4.225433 2 C s
Vector 63 Occ=0.000000D+00 E= 1.399028D-01
MO Center= 5.9D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.308012 8 C s 159 24.808814 6 C s
130 19.051298 5 C s 101 -17.616195 4 C s
161 -10.828236 6 C py 162 -9.425376 6 C pz
131 -8.353427 5 C px 285 -7.244151 11 N s
133 6.906625 5 C pz 199 -6.844271 8 C px
Vector 64 Occ=0.000000D+00 E= 1.439294D-01
MO Center= 3.4D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.661491 8 C s 101 21.118650 4 C s
159 -18.275485 6 C s 43 -16.402112 2 C s
130 -11.553307 5 C s 161 8.061716 6 C py
46 6.638855 2 C pz 200 6.638900 8 C py
104 5.467924 4 C pz 344 5.352563 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475426D-01
MO Center= -4.4D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.415576 14 H s 103 7.999478 4 C py
101 -7.927152 4 C s 130 -5.697985 5 C s
314 -4.532476 13 H s 43 4.390726 2 C s
199 4.205228 8 C px 344 3.779767 16 H s
162 -3.330562 6 C pz 334 -3.107094 15 H s
Vector 66 Occ=0.000000D+00 E= 1.513078D-01
MO Center= 1.0D+00, 9.1D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.470691 4 C s 43 -7.894970 2 C s
178 -7.903869 7 H s 162 7.720389 6 C pz
132 -6.620065 5 C py 103 6.332586 4 C py
160 6.004248 6 C px 285 -5.480543 11 N s
133 -5.150917 5 C pz 324 4.998539 14 H s
Vector 67 Occ=0.000000D+00 E= 1.616428D-01
MO Center= 5.0D-02, 1.7D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.358178 4 C s 198 8.129413 8 C s
344 7.610027 16 H s 324 -6.997570 14 H s
132 6.869595 5 C py 159 -5.607197 6 C s
160 5.331803 6 C px 133 5.284136 5 C pz
334 -5.054489 15 H s 103 -3.904316 4 C py
Vector 68 Occ=0.000000D+00 E= 1.651785D-01
MO Center= -1.0D-01, 4.0D-01, 1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.567277 2 C s 198 -15.946999 8 C s
102 12.101782 4 C px 161 -9.038631 6 C py
160 8.370995 6 C px 159 -7.430338 6 C s
46 -6.947383 2 C pz 131 6.961804 5 C px
133 5.785744 5 C pz 104 -5.328249 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.682922D-01
MO Center= 1.3D+00, -4.5D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.423031 4 C s 159 -19.653399 6 C s
43 -14.296140 2 C s 131 8.205886 5 C px
102 6.452570 4 C px 161 -6.230498 6 C py
198 -5.673068 8 C s 133 4.568656 5 C pz
104 4.518405 4 C pz 132 -3.732079 5 C py
Vector 70 Occ=0.000000D+00 E= 1.738109D-01
MO Center= 1.2D-01, 8.6D-01, 8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.818686 2 C s 130 -23.974108 5 C s
159 -20.136503 6 C s 198 14.726891 8 C s
131 8.721184 5 C px 102 8.439194 4 C px
334 6.762461 15 H s 132 -6.074956 5 C py
46 -5.555482 2 C pz 324 5.419007 14 H s
Vector 71 Occ=0.000000D+00 E= 1.809681D-01
MO Center= 9.6D-01, 1.6D-01, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.265134 4 C s 43 -19.053655 2 C s
159 -12.984991 6 C s 132 -9.545259 5 C py
104 8.161092 4 C pz 103 7.165246 4 C py
162 5.702246 6 C pz 131 5.481982 5 C px
334 5.156691 15 H s 46 4.495189 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985312D-01
MO Center= 1.8D+00, 6.6D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.768190 4 C s 159 -25.145519 6 C s
131 14.257605 5 C px 130 -11.158728 5 C s
102 9.758300 4 C px 198 6.011068 8 C s
178 5.882340 7 H s 133 3.817236 5 C pz
132 -3.502160 5 C py 334 -3.510638 15 H s
Vector 73 Occ=0.000000D+00 E= 2.029806D-01
MO Center= 1.1D+00, 4.5D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.061304 4 C s 159 -33.104409 6 C s
198 19.533868 8 C s 130 -18.134378 5 C s
131 15.527086 5 C px 162 12.315617 6 C pz
43 -9.661930 2 C s 102 9.022159 4 C px
285 7.057922 11 N s 178 -6.606882 7 H s
Vector 74 Occ=0.000000D+00 E= 2.131209D-01
MO Center= 1.1D+00, 1.6D-02, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.457309 4 C s 43 -27.966978 2 C s
198 -26.951479 8 C s 130 12.624673 5 C s
161 -10.368611 6 C py 132 -10.146072 5 C py
162 9.159552 6 C pz 285 8.832688 11 N s
104 8.527974 4 C pz 131 7.906508 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186832D-01
MO Center= 9.8D-01, -2.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.404547 8 C s 101 13.311449 4 C s
285 -9.256112 11 N s 160 7.707605 6 C px
178 -7.207801 7 H s 162 7.159592 6 C pz
155 6.188489 6 C s 43 -6.064246 2 C s
200 5.281179 8 C py 159 -4.641483 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265740D-01
MO Center= 3.8D-01, 7.7D-02, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.320462 2 C s 198 -7.166598 8 C s
161 -6.669146 6 C py 159 -5.386016 6 C s
162 -4.648264 6 C pz 101 4.528753 4 C s
14 -4.130159 1 O s 199 -4.049373 8 C px
304 -4.029588 12 H s 285 3.942986 11 N s
Vector 77 Occ=0.000000D+00 E= 2.336897D-01
MO Center= -3.0D-01, -6.5D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.460430 8 C s 130 -10.726443 5 C s
159 -9.119809 6 C s 161 7.418394 6 C py
43 5.380242 2 C s 133 -4.688032 5 C pz
194 -3.661874 8 C s 160 3.428726 6 C px
200 3.168277 8 C py 126 2.593489 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421001D-01
MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.638376 4 C s 43 13.759498 2 C s
198 10.569833 8 C s 104 -8.255235 4 C pz
130 -8.263132 5 C s 132 7.054152 5 C py
133 6.096231 5 C pz 334 -4.592770 15 H s
343 3.825612 16 H s 344 3.756843 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453828D-01
MO Center= -3.6D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.943782 2 C s 101 -11.175081 4 C s
159 5.365229 6 C s 39 5.230805 2 C s
285 4.951197 11 N s 198 -4.754273 8 C s
14 -4.587248 1 O s 194 -4.603717 8 C s
46 -3.030859 2 C pz 227 2.907263 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547854D-01
MO Center= -4.5D-01, 3.1D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.902354 2 C s 198 -13.840905 8 C s
161 -8.558116 6 C py 101 -5.877947 4 C s
285 5.202449 11 N s 103 -4.477658 4 C py
104 -4.442636 4 C pz 133 4.451938 5 C pz
131 4.302654 5 C px 46 -3.901939 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.626495D-01
MO Center= 6.3D-02, 1.0D+00, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.123072 2 C s 101 -15.245227 4 C s
130 -9.654487 5 C s 131 9.600579 5 C px
104 -9.482356 4 C pz 46 -7.640604 2 C pz
344 -6.664946 16 H s 14 -5.905926 1 O s
44 5.902784 2 C px 102 5.913102 4 C px
Vector 82 Occ=0.000000D+00 E= 2.657507D-01
MO Center= 2.8D-01, 4.3D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.351084 6 C s 130 14.904749 5 C s
101 -11.701299 4 C s 198 -10.711853 8 C s
285 -9.305507 11 N s 103 7.754983 4 C py
126 -5.451557 5 C s 132 -5.232868 5 C py
102 -5.117576 4 C px 178 -4.669566 7 H s
Vector 83 Occ=0.000000D+00 E= 2.727833D-01
MO Center= 9.3D-01, -7.7D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.266881 6 C s 285 -9.865339 11 N s
101 -9.099269 4 C s 178 -6.184023 7 H s
160 5.720948 6 C px 130 5.550200 5 C s
131 -5.538705 5 C px 198 4.601680 8 C s
133 -4.266666 5 C pz 132 -3.940260 5 C py
Vector 84 Occ=0.000000D+00 E= 2.828163D-01
MO Center= 2.7D-01, -6.5D-01, 9.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.225753 4 C s 159 -25.763332 6 C s
43 -19.483397 2 C s 198 15.977682 8 C s
130 -11.414264 5 C s 162 8.958194 6 C pz
104 8.751060 4 C pz 161 8.559183 6 C py
285 7.057923 11 N s 131 6.593029 5 C px
Vector 85 Occ=0.000000D+00 E= 2.910728D-01
MO Center= 3.2D-01, -2.4D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.076469 8 C s 159 -24.129578 6 C s
130 -19.347845 5 C s 101 19.170056 4 C s
285 13.875183 11 N s 162 12.229931 6 C pz
160 -9.996505 6 C px 43 -8.296809 2 C s
161 8.019126 6 C py 178 -7.643889 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948984D-01
MO Center= -3.2D-01, 6.6D-02, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.068787 4 C s 159 -34.165429 6 C s
198 22.238165 8 C s 130 -18.226181 5 C s
43 -12.155754 2 C s 131 6.836957 5 C px
285 6.641612 11 N s 200 6.229382 8 C py
102 5.687045 4 C px 104 4.576501 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.013937D-01
MO Center= -2.1D-01, -4.4D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.434184 4 C s 43 -13.030024 2 C s
160 -8.111003 6 C px 285 7.604501 11 N s
103 7.393338 4 C py 159 -6.275936 6 C s
324 5.985913 14 H s 132 -5.815873 5 C py
198 -5.615304 8 C s 162 5.456163 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.074919D-01
MO Center= 4.4D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.249834 11 N s 198 -4.679467 8 C s
131 -4.343259 5 C px 200 -4.249383 8 C py
353 -3.785917 17 H s 101 -3.754583 4 C s
43 3.333762 2 C s 103 -3.333071 4 C py
363 -3.307052 18 H s 159 3.028156 6 C s
Vector 89 Occ=0.000000D+00 E= 3.112030D-01
MO Center= -2.7D-01, -6.1D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.325678 4 C s 159 -11.997736 6 C s
198 10.769614 8 C s 160 6.515236 6 C px
43 -6.362120 2 C s 161 5.953132 6 C py
103 -5.911817 4 C py 285 -5.932340 11 N s
130 -5.133248 5 C s 303 5.017910 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158963D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.197771 4 C s 159 -8.493069 6 C s
43 -8.313322 2 C s 160 7.317049 6 C px
198 4.742892 8 C s 130 -4.365927 5 C s
14 3.758709 1 O s 324 -3.568563 14 H s
304 3.547416 12 H s 39 -3.514185 2 C s
Vector 91 Occ=0.000000D+00 E= 3.229738D-01
MO Center= -2.1D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.983557 4 C s 162 8.672482 6 C pz
198 -7.483798 8 C s 159 -6.893304 6 C s
43 -6.505617 2 C s 324 -4.577919 14 H s
161 -4.461968 6 C py 178 -4.310478 7 H s
256 4.143647 10 O s 103 -3.758298 4 C py
Vector 92 Occ=0.000000D+00 E= 3.283187D-01
MO Center= -3.5D-01, 2.5D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.059995 4 C s 43 -23.065833 2 C s
159 -14.364899 6 C s 162 9.763167 6 C pz
160 -8.724175 6 C px 198 7.865098 8 C s
303 7.193783 12 H s 131 5.819453 5 C px
104 4.884012 4 C pz 14 -4.652914 1 O s
Vector 93 Occ=0.000000D+00 E= 3.318699D-01
MO Center= -1.3D-01, 1.1D+00, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.581208 4 C s 43 -12.462267 2 C s
159 -6.380463 6 C s 162 -5.486330 6 C pz
178 5.304874 7 H s 130 5.072354 5 C s
256 -4.823765 10 O s 103 -4.714426 4 C py
39 -4.362152 2 C s 46 3.980994 2 C pz
Vector 94 Occ=0.000000D+00 E= 3.410638D-01
MO Center= -8.0D-01, -5.9D-01, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.379162 8 C s 103 8.505509 4 C py
161 8.503415 6 C py 43 -8.445335 2 C s
102 -6.701043 4 C px 314 -6.723525 13 H s
101 -4.436410 4 C s 160 -4.308653 6 C px
201 4.292120 8 C pz 130 -4.231624 5 C s
Vector 95 Occ=0.000000D+00 E= 3.423648D-01
MO Center= -7.6D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.637120 4 C s 159 -18.359639 6 C s
198 17.175943 8 C s 130 -9.477636 5 C s
160 7.741731 6 C px 285 -6.964329 11 N s
161 5.258425 6 C py 102 4.540946 4 C px
256 -3.861318 10 O s 162 3.710510 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.567070D-01
MO Center= -8.1D-01, 9.2D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.100516 11 N s 43 7.487238 2 C s
178 6.081627 7 H s 162 -5.709506 6 C pz
101 5.544189 4 C s 46 -5.430416 2 C pz
131 5.151130 5 C px 102 5.113563 4 C px
160 -5.095719 6 C px 227 -4.406505 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656585D-01
MO Center= -8.8D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.292261 2 C s 285 12.814254 11 N s
101 -12.017520 4 C s 160 -5.507678 6 C px
130 -5.213386 5 C s 104 -4.912366 4 C pz
103 4.249391 4 C py 303 3.673704 12 H s
353 -3.433468 17 H s 72 -3.304135 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773778D-01
MO Center= -8.1D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.643905 5 C s 198 -26.445416 8 C s
159 23.116650 6 C s 43 -18.798264 2 C s
101 17.375952 4 C s 161 -9.294810 6 C py
285 -8.413811 11 N s 178 -6.729925 7 H s
46 6.508822 2 C pz 177 -6.375346 7 H s
Vector 99 Occ=0.000000D+00 E= 3.842506D-01
MO Center= -3.6D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.182180 2 C s 130 -14.145110 5 C s
159 -13.247936 6 C s 72 -7.061787 3 O s
198 6.697136 8 C s 102 6.062262 4 C px
131 5.535630 5 C px 46 -4.911805 2 C pz
324 4.512936 14 H s 285 -4.380209 11 N s
Vector 100 Occ=0.000000D+00 E= 3.938871D-01
MO Center= 6.4D-01, -6.1D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.616513 4 C s 159 -25.070375 6 C s
256 14.639400 10 O s 198 -13.690438 8 C s
131 12.447950 5 C px 102 10.354292 4 C px
285 10.254581 11 N s 162 9.049175 6 C pz
132 -8.056108 5 C py 130 -7.522979 5 C s
Vector 101 Occ=0.000000D+00 E= 4.035687D-01
MO Center= -5.1D-01, -6.4D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.668836 4 C s 159 -17.181849 6 C s
285 10.612459 11 N s 130 -10.321023 5 C s
162 8.962733 6 C pz 256 8.302337 10 O s
43 -7.892861 2 C s 132 -6.971772 5 C py
131 6.450466 5 C px 103 5.783040 4 C py
Vector 102 Occ=0.000000D+00 E= 4.143111D-01
MO Center= -1.7D-02, -3.1D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.969717 4 C s 159 -21.961596 6 C s
198 -15.610139 8 C s 285 14.893012 11 N s
131 11.790284 5 C px 102 10.394959 4 C px
14 -9.280769 1 O s 43 9.116113 2 C s
161 -8.849116 6 C py 130 -7.482535 5 C s
Vector 103 Occ=0.000000D+00 E= 4.211676D-01
MO Center= -4.3D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.969714 2 C s 101 -23.161199 4 C s
14 -14.628589 1 O s 303 8.695960 12 H s
159 8.258802 6 C s 39 7.602800 2 C s
227 -5.171805 9 O s 285 -4.712743 11 N s
45 -4.421714 2 C py 46 -3.883448 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.352812D-01
MO Center= -2.2D-01, 2.8D-01, 8.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.701504 4 C s 159 -11.945252 6 C s
14 -5.807248 1 O s 102 5.148527 4 C px
130 -4.983808 5 C s 131 4.718970 5 C px
285 4.697569 11 N s 126 -4.618364 5 C s
132 -4.559883 5 C py 256 -2.920151 10 O s
Vector 105 Occ=0.000000D+00 E= 4.504901D-01
MO Center= 1.8D-01, -5.0D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.394302 4 C s 285 8.491567 11 N s
256 -5.814427 10 O s 162 5.188235 6 C pz
43 -4.961772 2 C s 39 4.852256 2 C s
160 -4.837099 6 C px 303 -4.597157 12 H s
159 -4.495454 6 C s 198 4.162808 8 C s
Vector 106 Occ=0.000000D+00 E= 4.652443D-01
MO Center= -5.1D-01, 2.3D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.747251 2 C s 198 -8.732801 8 C s
14 -8.043831 1 O s 285 -6.738393 11 N s
39 6.164766 2 C s 101 -5.808812 4 C s
103 5.765124 4 C py 227 5.571786 9 O s
132 -5.316665 5 C py 160 4.707485 6 C px
Vector 107 Occ=0.000000D+00 E= 4.697896D-01
MO Center= -1.8D-01, 3.4D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.024988 8 C s 159 -23.228763 6 C s
130 -20.663064 5 C s 101 13.128590 4 C s
97 10.344136 4 C s 200 8.056272 8 C py
161 7.167835 6 C py 227 -6.433921 9 O s
43 6.239615 2 C s 131 5.885557 5 C px
Vector 108 Occ=0.000000D+00 E= 4.766803D-01
MO Center= 9.4D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.496458 8 C s 256 -6.043648 10 O s
194 5.502560 8 C s 155 4.742937 6 C s
126 4.688262 5 C s 200 3.939596 8 C py
161 3.918857 6 C py 285 -3.903554 11 N s
101 -3.781577 4 C s 227 -3.753761 9 O s
Vector 109 Occ=0.000000D+00 E= 4.959486D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.551878 3 O s 39 -5.427015 2 C s
43 -5.087303 2 C s 101 -4.730079 4 C s
133 -4.479959 5 C pz 155 4.496583 6 C s
103 4.388812 4 C py 41 -3.434018 2 C py
194 -3.395124 8 C s 344 -3.376553 16 H s
Vector 110 Occ=0.000000D+00 E= 5.043281D-01
MO Center= -1.5D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.954932 2 C s 155 9.243249 6 C s
194 -7.225531 8 C s 133 -5.722730 5 C pz
39 5.492002 2 C s 14 -5.078220 1 O s
344 -4.300776 16 H s 72 -4.067712 3 O s
131 3.704141 5 C px 162 3.464417 6 C pz
center of mass
--------------
x = -0.04462702 y = -0.02537395 z = 0.03926676
moments of inertia (a.u.)
------------------
1478.335712027961 512.360825760505 420.135761488078
512.360825760505 1521.381999731600 -315.691585787353
420.135761488078 -315.691585787353 2184.573933957315
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.101677 -0.207541 -0.207541 2.516759
1 0 1 0 0.120328 -0.480137 -0.480137 1.080602
1 0 0 1 -1.021922 -0.184755 -0.184755 -0.652412
2 2 0 0 -40.049252 -326.327761 -326.327761 612.606270
2 1 1 0 3.655411 131.604521 131.604521 -259.553631
2 1 0 1 5.510175 108.773874 108.773874 -212.037574
2 0 2 0 -54.018265 -305.769567 -305.769567 557.520869
2 0 1 1 -6.579857 -78.452106 -78.452106 150.324355
2 0 0 2 -46.772183 -134.775672 -134.775672 222.779160
Line search:
step= 1.00 grad=-5.3D-06 hess= 1.7D-06 energy= -551.617620 mode=accept
new step= 1.00 predicted energy= -551.617620
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.72586283 0.13001055 1.45511987
2 C 6.0000 -1.51718497 1.24577552 0.74877373
3 O 8.0000 -1.63369491 2.32925957 1.24691331
4 C 6.0000 -1.07792942 1.05826904 -0.69492445
5 C 6.0000 0.45054038 1.00592190 -0.79358662
6 C 6.0000 1.12945387 -0.10189924 0.02703958
7 H 1.0000 0.87603995 0.02761786 1.08092864
8 C 6.0000 0.57026694 -1.46282606 -0.39714266
9 O 8.0000 -0.52971080 -1.84318145 -0.07824452
10 O 8.0000 1.36295818 -2.17819035 -1.17321598
11 N 7.0000 2.57224663 -0.07905052 -0.21528809
12 H 1.0000 -1.48721664 -0.66062519 0.93467047
13 H 1.0000 -1.42892103 1.92667211 -1.24598865
14 H 1.0000 -1.52414739 0.16394424 -1.12532406
15 H 1.0000 0.85282781 1.95838660 -0.44396387
16 H 1.0000 0.74121402 0.88849358 -1.83987104
17 H 1.0000 2.20026696 -1.67527499 -1.23759793
18 H 1.0000 3.09676099 -0.31257096 0.61778724
19 H 1.0000 2.87886275 0.83390662 -0.52440466
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.2643726774
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5167594297 1.0806015515 -0.6524119420
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14007E-06
Largest S eigenvalue : 6.14007E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.14D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 823.6
Time prior to 1st pass: 823.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176198284 -1.12D+03 5.16D-07 1.54D-08 829.4
d= 0,ls=0.0,diis 2 -551.6176198297 -1.24D-09 3.29D-07 1.17D-08 835.4
Total DFT energy = -551.617619829657
One electron energy = -1889.657507791112
Coulomb energy = 836.441942073563
Exchange-Corr. energy = -71.666426789522
Nuclear repulsion energy = 573.264372677415
Numeric. integr. density = 78.000036943426
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056988D+01
MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264122D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397399 10 O s 219 0.250730 9 O s
252 0.245258 10 O s 190 0.228714 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226615D+00
MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390724 1 O s 64 0.262842 3 O s
10 0.234770 1 O s 35 0.233331 2 C s
68 0.154352 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174942D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403967 9 O s 248 -0.307469 10 O s
223 0.298281 9 O s 252 -0.200695 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138754D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395259 3 O s 6 -0.329790 1 O s
68 0.271201 3 O s 10 -0.214182 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053187D+00
MO Center= 2.1D+00, -1.1D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419228 11 N s 281 0.227401 11 N s
151 0.223476 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240689D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.305031 5 C s 93 0.265727 4 C s
277 -0.174175 11 N s
Vector 17 Occ=2.000000D+00 E=-8.334265D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288709 6 C s 93 0.263549 4 C s
190 -0.161868 8 C s 277 0.162145 11 N s
Vector 18 Occ=2.000000D+00 E=-7.586991D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298231 5 C s 190 -0.203107 8 C s
93 -0.167471 4 C s 35 -0.163724 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216941D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259474 10 O px 190 -0.191981 8 C s
245 0.174592 10 O px 253 0.164990 10 O px
155 0.155078 6 C s
Vector 20 Occ=2.000000D+00 E=-6.956058D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285046 1 O py 35 0.249802 2 C s
4 0.191759 1 O py 12 0.175719 1 O py
Vector 21 Occ=2.000000D+00 E=-6.436708D-01
MO Center= 6.5D-01, -2.3D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155281 8 C s
Vector 22 Occ=2.000000D+00 E=-6.233986D-01
MO Center= 1.4D+00, 6.1D-02, -4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.169419 11 N pz 362 0.162395 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028605D-01
MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.182501 11 N px 152 0.168307 6 C px
Vector 24 Occ=2.000000D+00 E=-5.914130D-01
MO Center= -3.2D-01, 3.5D-01, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.174716 2 C s
Vector 25 Occ=2.000000D+00 E=-5.774137D-01
MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.203020 9 O px 101 0.156629 4 C s
224 0.151837 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534669D-01
MO Center= 4.4D-01, -7.1D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177266 10 O pz 191 0.171735 8 C px
Vector 27 Occ=2.000000D+00 E=-5.422234D-01
MO Center= -7.8D-01, 4.4D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.245731 4 C s 9 -0.186386 1 O pz
66 0.158818 3 O py 43 -0.153116 2 C s
159 -0.152916 6 C s
Vector 28 Occ=2.000000D+00 E=-5.316991D-01
MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225661 4 C s 159 -0.176486 6 C s
36 -0.162406 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221615D-01
MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171490 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940264D-01
MO Center= -3.9D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.176498 5 C s 159 0.158122 6 C s
Vector 31 Occ=2.000000D+00 E=-4.792445D-01
MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.246465 6 C s 130 0.236705 5 C s
198 -0.214794 8 C s 250 0.177333 10 O py
Vector 32 Occ=2.000000D+00 E=-4.631953D-01
MO Center= 2.5D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.173741 8 C s
Vector 33 Occ=2.000000D+00 E=-4.483277D-01
MO Center= -1.4D-01, 5.5D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.219494 5 C px 94 0.208240 4 C px
127 -0.180706 5 C px
Vector 34 Occ=2.000000D+00 E=-4.301599D-01
MO Center= -7.6D-01, 6.8D-01, 6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203790 1 O pz 13 0.164365 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176470D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.354666 4 C s 159 -0.331333 6 C s
222 -0.249874 9 O pz 251 0.227574 10 O pz
226 -0.225292 9 O pz 255 0.213635 10 O pz
130 -0.204655 5 C s 218 -0.167233 9 O pz
155 -0.153988 6 C s 247 0.152033 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.003845D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.199275 11 N pz 221 0.196324 9 O py
284 0.193825 11 N pz 225 0.189228 9 O py
283 0.164307 11 N py 279 0.154196 11 N py
281 -0.152296 11 N s
Vector 37 Occ=2.000000D+00 E=-3.881204D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286530 3 O px 7 0.260495 1 O px
11 0.255355 1 O px 69 -0.251201 3 O px
61 -0.191522 3 O px 3 0.175201 1 O px
Vector 38 Occ=2.000000D+00 E=-3.621251D-01
MO Center= 8.8D-01, -6.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222195 9 O py 225 0.219861 9 O py
281 0.182553 11 N s 155 0.170931 6 C s
279 -0.163994 11 N py 283 -0.164655 11 N py
280 -0.159462 11 N pz 284 -0.158135 11 N pz
217 0.151787 9 O py
Vector 39 Occ=2.000000D+00 E=-3.474977D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.446499 4 C s 67 -0.342790 3 O pz
71 -0.316093 3 O pz 159 -0.280740 6 C s
63 -0.233018 3 O pz 43 -0.200242 2 C s
Vector 40 Occ=0.000000D+00 E=-2.271256D-02
MO Center= 3.3D+00, 4.5D-01, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.857727 2 C s 159 1.753355 6 C s
160 1.390285 6 C px 364 -1.187351 18 H s
130 1.138543 5 C s 374 -1.049616 19 H s
198 0.861575 8 C s 344 -0.781962 16 H s
334 -0.705833 15 H s 101 -0.673820 4 C s
Vector 41 Occ=0.000000D+00 E=-3.324575D-03
MO Center= 8.9D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.498162 4 C s 344 -2.292860 16 H s
198 2.160568 8 C s 314 -1.652880 13 H s
159 -1.404535 6 C s 364 1.221798 18 H s
178 1.148378 7 H s 133 -0.850732 5 C pz
161 0.819622 6 C py 162 -0.599957 6 C pz
Vector 42 Occ=0.000000D+00 E= 5.908806D-03
MO Center= 1.5D+00, 9.3D-02, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.463502 8 C s 334 2.367652 15 H s
161 1.793902 6 C py 130 -1.770916 5 C s
354 -1.460924 17 H s 43 -1.414715 2 C s
131 -1.405508 5 C px 133 -1.400227 5 C pz
159 -1.395787 6 C s 344 -1.299855 16 H s
Vector 43 Occ=0.000000D+00 E= 7.972872D-03
MO Center= 6.6D-01, 1.6D-01, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.201204 8 C s 178 -2.893711 7 H s
374 1.926546 19 H s 43 1.829618 2 C s
162 1.620093 6 C pz 130 -1.342007 5 C s
200 1.239990 8 C py 324 -1.149648 14 H s
159 -1.009700 6 C s 314 -0.969255 13 H s
Vector 44 Occ=0.000000D+00 E= 1.941633D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.126859 4 C s 354 2.084974 17 H s
314 -1.860916 13 H s 198 -1.287573 8 C s
159 -1.158168 6 C s 199 -1.016200 8 C px
103 0.800120 4 C py 324 -0.780071 14 H s
43 0.713509 2 C s 131 0.710179 5 C px
Vector 45 Occ=0.000000D+00 E= 3.246773D-02
MO Center= -4.9D-01, 4.7D-02, -6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.484646 6 C s 101 -7.226234 4 C s
130 5.758550 5 C s 198 -5.555165 8 C s
324 3.872505 14 H s 344 -3.218595 16 H s
103 2.897311 4 C py 314 -2.788570 13 H s
374 2.360426 19 H s 131 -2.342791 5 C px
Vector 46 Occ=0.000000D+00 E= 3.330692D-02
MO Center= 1.2D+00, 2.6D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.986589 4 C s 159 -4.354005 6 C s
178 3.986845 7 H s 160 3.395074 6 C px
314 -2.849494 13 H s 344 2.821495 16 H s
364 -2.246570 18 H s 43 -2.142920 2 C s
133 1.982841 5 C pz 161 -1.566603 6 C py
Vector 47 Occ=0.000000D+00 E= 3.620191D-02
MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.814816 4 C s 198 -5.506548 8 C s
43 -3.792217 2 C s 314 3.472334 13 H s
334 3.213373 15 H s 324 -2.797194 14 H s
103 -2.585177 4 C py 130 2.568251 5 C s
344 -2.555195 16 H s 354 2.337058 17 H s
Vector 48 Occ=0.000000D+00 E= 4.699564D-02
MO Center= -7.2D-02, -9.8D-03, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.508857 2 C s 198 6.039847 8 C s
130 -5.443467 5 C s 101 -4.829685 4 C s
334 4.850584 15 H s 324 4.591712 14 H s
103 3.276979 4 C py 344 -3.076369 16 H s
304 -3.017679 12 H s 161 2.804699 6 C py
Vector 49 Occ=0.000000D+00 E= 4.954382D-02
MO Center= -6.9D-01, 5.3D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.112459 4 C s 178 -4.153030 7 H s
131 3.273621 5 C px 162 3.109417 6 C pz
344 -3.112088 16 H s 132 -2.983651 5 C py
334 2.712860 15 H s 102 1.965346 4 C px
200 -1.624983 8 C py 133 -1.608067 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.504357D-02
MO Center= -2.3D-01, 5.3D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.406032 2 C s 198 -3.893014 8 C s
285 3.424048 11 N s 334 3.046457 15 H s
160 -2.940274 6 C px 178 -2.662301 7 H s
200 -2.446492 8 C py 131 2.369274 5 C px
161 -2.234873 6 C py 132 -2.163272 5 C py
Vector 51 Occ=0.000000D+00 E= 6.717442D-02
MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -6.211350 8 C s 43 5.754830 2 C s
178 4.454619 7 H s 159 3.806653 6 C s
101 -3.762327 4 C s 314 3.412141 13 H s
130 3.357797 5 C s 161 -3.367529 6 C py
364 -3.133483 18 H s 334 -3.083904 15 H s
Vector 52 Occ=0.000000D+00 E= 7.898851D-02
MO Center= 6.7D-01, -1.8D-01, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.532781 11 N s 101 -5.285892 4 C s
131 -3.915129 5 C px 160 -3.483294 6 C px
178 3.130368 7 H s 324 -2.861157 14 H s
198 -2.812459 8 C s 374 2.166416 19 H s
200 -2.024862 8 C py 130 -1.968550 5 C s
Vector 53 Occ=0.000000D+00 E= 8.281251D-02
MO Center= -1.1D+00, 2.9D-01, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.160003 4 C s 43 -11.044817 2 C s
130 4.141428 5 C s 46 3.513990 2 C pz
104 3.307018 4 C pz 162 3.310570 6 C pz
200 -3.204639 8 C py 45 3.113969 2 C py
160 -3.126496 6 C px 285 2.634718 11 N s
Vector 54 Occ=0.000000D+00 E= 9.062731D-02
MO Center= 5.7D-02, -1.4D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.582709 4 C s 159 -8.362828 6 C s
43 -7.705606 2 C s 160 -7.442378 6 C px
285 6.250116 11 N s 324 3.874965 14 H s
178 3.757488 7 H s 130 -3.040658 5 C s
314 -2.798821 13 H s 46 2.760865 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.482991D-02
MO Center= 1.5D-01, -2.5D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.880872 8 C s 43 9.337503 2 C s
130 -8.043374 5 C s 161 7.860529 6 C py
101 -7.098198 4 C s 104 -5.397886 4 C pz
200 3.707930 8 C py 159 -3.172380 6 C s
199 3.060671 8 C px 324 -2.869206 14 H s
Vector 56 Occ=0.000000D+00 E= 9.932400D-02
MO Center= -5.0D-02, 2.7D-01, 2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.356522 4 C s 159 -6.320119 6 C s
43 4.282769 2 C s 161 -3.765118 6 C py
130 -3.697409 5 C s 102 3.121194 4 C px
131 3.072366 5 C px 200 2.728634 8 C py
72 -2.709759 3 O s 160 1.794806 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041919D-01
MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.276619 4 C s 159 -9.227474 6 C s
131 8.063073 5 C px 162 5.425556 6 C pz
102 4.523677 4 C px 201 -3.608200 8 C pz
43 -3.552896 2 C s 161 -3.508802 6 C py
46 3.124807 2 C pz 178 -2.558664 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096708D-01
MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.443053 6 C s 130 15.633020 5 C s
198 -14.442958 8 C s 101 -12.046297 4 C s
160 7.943777 6 C px 285 -7.252362 11 N s
162 -5.553453 6 C pz 199 -5.090784 8 C px
102 -4.794404 4 C px 200 -4.272745 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184988D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.079006 8 C s 43 10.643310 2 C s
161 4.536739 6 C py 314 -4.220128 13 H s
132 3.922054 5 C py 101 -3.881126 4 C s
133 -3.671362 5 C pz 334 -3.659164 15 H s
344 -3.647957 16 H s 200 3.250704 8 C py
Vector 60 Occ=0.000000D+00 E= 1.233337D-01
MO Center= 8.7D-01, 3.2D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.376498 4 C s 159 -16.163815 6 C s
131 8.674772 5 C px 178 7.576274 7 H s
130 -7.195626 5 C s 43 -5.146696 2 C s
162 -3.516414 6 C pz 102 3.435936 4 C px
304 2.560092 12 H s 133 2.418235 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.305915D-01
MO Center= 5.4D-01, 4.5D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.253211 2 C s 198 -17.126858 8 C s
104 -8.598246 4 C pz 161 -8.050749 6 C py
159 7.232816 6 C s 131 7.196614 5 C px
101 -5.656507 4 C s 178 -5.622109 7 H s
130 5.019523 5 C s 133 4.994160 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.356237D-01
MO Center= -6.4D-01, 9.1D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.381981 8 C s 130 -8.264554 5 C s
178 6.725688 7 H s 159 -5.727597 6 C s
132 5.639547 5 C py 161 5.410820 6 C py
101 -5.336347 4 C s 334 -4.843826 15 H s
102 4.274155 4 C px 43 4.225736 2 C s
Vector 63 Occ=0.000000D+00 E= 1.399028D-01
MO Center= 5.9D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.308035 8 C s 159 24.809113 6 C s
130 19.051576 5 C s 101 -17.616121 4 C s
161 -10.828279 6 C py 162 -9.425303 6 C pz
131 -8.353524 5 C px 285 -7.244369 11 N s
133 6.906636 5 C pz 199 -6.844239 8 C px
Vector 64 Occ=0.000000D+00 E= 1.439292D-01
MO Center= 3.4D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.662307 8 C s 101 21.119111 4 C s
159 -18.276336 6 C s 43 -16.402305 2 C s
130 -11.553985 5 C s 161 8.062085 6 C py
46 6.638838 2 C pz 200 6.639088 8 C py
104 5.468010 4 C pz 344 5.352497 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475424D-01
MO Center= -4.4D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.415715 14 H s 103 7.999479 4 C py
101 -7.927208 4 C s 130 -5.698232 5 C s
314 -4.532508 13 H s 43 4.390700 2 C s
199 4.205431 8 C px 344 3.779544 16 H s
162 -3.330229 6 C pz 334 -3.107074 15 H s
Vector 66 Occ=0.000000D+00 E= 1.513077D-01
MO Center= 1.0D+00, 9.1D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.471082 4 C s 43 -7.894926 2 C s
178 -7.903973 7 H s 162 7.720646 6 C pz
132 -6.620081 5 C py 103 6.332340 4 C py
160 6.004206 6 C px 285 -5.480505 11 N s
133 -5.151032 5 C pz 324 4.998327 14 H s
Vector 67 Occ=0.000000D+00 E= 1.616427D-01
MO Center= 5.0D-02, 1.7D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.360067 4 C s 198 8.128845 8 C s
344 7.610099 16 H s 324 -6.997757 14 H s
132 6.869378 5 C py 159 -5.607906 6 C s
160 5.331893 6 C px 133 5.284353 5 C pz
334 -5.054516 15 H s 103 -3.904519 4 C py
Vector 68 Occ=0.000000D+00 E= 1.651782D-01
MO Center= -1.0D-01, 4.0D-01, 1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.566831 2 C s 198 -15.947096 8 C s
102 12.102475 4 C px 161 -9.038987 6 C py
160 8.371025 6 C px 159 -7.432245 6 C s
46 -6.947268 2 C pz 131 6.962608 5 C px
133 5.786051 5 C pz 104 -5.328083 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.682925D-01
MO Center= 1.3D+00, -4.5D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.422841 4 C s 159 -19.652424 6 C s
43 -14.298485 2 C s 131 8.205501 5 C px
102 6.451808 4 C px 161 -6.229958 6 C py
198 -5.672936 8 C s 133 4.568134 5 C pz
104 4.518903 4 C pz 132 -3.732299 5 C py
Vector 70 Occ=0.000000D+00 E= 1.738102D-01
MO Center= 1.2D-01, 8.6D-01, 8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.818349 2 C s 130 -23.973394 5 C s
159 -20.135431 6 C s 198 14.726284 8 C s
131 8.720564 5 C px 102 8.438759 4 C px
334 6.762395 15 H s 132 -6.074586 5 C py
46 -5.555421 2 C pz 324 5.418787 14 H s
Vector 71 Occ=0.000000D+00 E= 1.809684D-01
MO Center= 9.6D-01, 1.6D-01, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.265788 4 C s 43 -19.052212 2 C s
159 -12.986479 6 C s 132 -9.545631 5 C py
104 8.160839 4 C pz 103 7.165520 4 C py
162 5.702553 6 C pz 131 5.482792 5 C px
334 5.156933 15 H s 46 4.494892 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985313D-01
MO Center= 1.8D+00, 6.6D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.767689 4 C s 159 -25.144913 6 C s
131 14.257728 5 C px 130 -11.158316 5 C s
102 9.758310 4 C px 198 6.010511 8 C s
178 5.882304 7 H s 133 3.817284 5 C pz
132 -3.502271 5 C py 334 -3.510571 15 H s
Vector 73 Occ=0.000000D+00 E= 2.029804D-01
MO Center= 1.1D+00, 4.5D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.059175 4 C s 159 -33.104252 6 C s
198 19.535433 8 C s 130 -18.135261 5 C s
131 15.526676 5 C px 162 12.315022 6 C pz
43 -9.660239 2 C s 102 9.022029 4 C px
285 7.057647 11 N s 178 -6.606554 7 H s
Vector 74 Occ=0.000000D+00 E= 2.131210D-01
MO Center= 1.1D+00, 1.6D-02, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.459197 4 C s 43 -27.968037 2 C s
198 -26.949494 8 C s 130 12.624080 5 C s
161 -10.368097 6 C py 132 -10.146066 5 C py
162 9.160444 6 C pz 285 8.832382 11 N s
104 8.528059 4 C pz 131 7.907063 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186831D-01
MO Center= 9.8D-01, -2.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.405755 8 C s 101 13.309884 4 C s
285 -9.256159 11 N s 160 7.707821 6 C px
178 -7.207458 7 H s 162 7.158991 6 C pz
155 6.188291 6 C s 43 -6.062393 2 C s
200 5.281550 8 C py 159 -4.641635 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265734D-01
MO Center= 3.8D-01, 7.7D-02, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.320523 2 C s 198 -7.167351 8 C s
161 -6.669041 6 C py 159 -5.386194 6 C s
162 -4.648441 6 C pz 101 4.528516 4 C s
14 -4.130242 1 O s 199 -4.049362 8 C px
304 -4.029506 12 H s 285 3.943662 11 N s
Vector 77 Occ=0.000000D+00 E= 2.336886D-01
MO Center= -3.0D-01, -6.5D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.461038 8 C s 130 -10.726564 5 C s
159 -9.119852 6 C s 161 7.418669 6 C py
43 5.379773 2 C s 133 -4.687774 5 C pz
194 -3.661922 8 C s 160 3.428784 6 C px
200 3.168404 8 C py 126 2.593505 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420993D-01
MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.638575 4 C s 43 13.760074 2 C s
198 10.569261 8 C s 104 -8.255453 4 C pz
130 -8.262969 5 C s 132 7.054113 5 C py
133 6.096442 5 C pz 334 -4.592856 15 H s
343 3.825639 16 H s 344 3.756841 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453824D-01
MO Center= -3.6D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.943934 2 C s 101 -11.175439 4 C s
159 5.365397 6 C s 39 5.230756 2 C s
285 4.951082 11 N s 198 -4.753898 8 C s
14 -4.587285 1 O s 194 -4.603811 8 C s
46 -3.030888 2 C pz 227 2.907293 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547846D-01
MO Center= -4.5D-01, 3.1D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.903036 2 C s 198 -13.840673 8 C s
161 -8.558197 6 C py 101 -5.877730 4 C s
285 5.202689 11 N s 103 -4.477704 4 C py
104 -4.442665 4 C pz 133 4.451793 5 C pz
131 4.302922 5 C px 46 -3.902056 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.626482D-01
MO Center= 6.3D-02, 1.0D+00, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.122656 2 C s 101 -15.243741 4 C s
130 -9.655891 5 C s 131 9.600807 5 C px
104 -9.482098 4 C pz 46 -7.640528 2 C pz
344 -6.664973 16 H s 14 -5.905925 1 O s
44 5.902707 2 C px 102 5.913526 4 C px
Vector 82 Occ=0.000000D+00 E= 2.657505D-01
MO Center= 2.8D-01, 4.3D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.350569 6 C s 130 14.903826 5 C s
101 -11.701714 4 C s 198 -10.711218 8 C s
285 -9.305464 11 N s 103 7.755148 4 C py
126 -5.451571 5 C s 132 -5.233235 5 C py
102 -5.117077 4 C px 178 -4.670144 7 H s
Vector 83 Occ=0.000000D+00 E= 2.727835D-01
MO Center= 9.3D-01, -7.7D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.266260 6 C s 285 -9.865041 11 N s
101 -9.098756 4 C s 178 -6.184126 7 H s
160 5.720768 6 C px 130 5.549726 5 C s
131 -5.538456 5 C px 198 4.602142 8 C s
133 -4.266748 5 C pz 132 -3.940273 5 C py
Vector 84 Occ=0.000000D+00 E= 2.828165D-01
MO Center= 2.7D-01, -6.5D-01, 9.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.226020 4 C s 159 -25.763434 6 C s
43 -19.483127 2 C s 198 15.977246 8 C s
130 -11.414195 5 C s 162 8.957913 6 C pz
104 8.750988 4 C pz 161 8.558957 6 C py
285 7.057713 11 N s 131 6.593219 5 C px
Vector 85 Occ=0.000000D+00 E= 2.910726D-01
MO Center= 3.2D-01, -2.4D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.078175 8 C s 159 -24.132449 6 C s
130 -19.349291 5 C s 101 19.173717 4 C s
285 13.876024 11 N s 162 12.230368 6 C pz
160 -9.996489 6 C px 43 -8.298367 2 C s
161 8.019673 6 C py 178 -7.643802 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948982D-01
MO Center= -3.2D-01, 6.6D-02, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.067299 4 C s 159 -34.163442 6 C s
198 22.235832 8 C s 130 -18.224600 5 C s
43 -12.155261 2 C s 131 6.836732 5 C px
285 6.640633 11 N s 200 6.228826 8 C py
102 5.686862 4 C px 104 4.576250 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.013934D-01
MO Center= -2.1D-01, -4.4D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.434799 4 C s 43 -13.030492 2 C s
160 -8.111162 6 C px 285 7.604844 11 N s
103 7.393318 4 C py 159 -6.276371 6 C s
324 5.985824 14 H s 132 -5.815812 5 C py
198 -5.615060 8 C s 162 5.456309 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.074923D-01
MO Center= 4.4D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.249247 11 N s 198 -4.679208 8 C s
131 -4.343263 5 C px 200 -4.249241 8 C py
353 -3.785930 17 H s 101 -3.753308 4 C s
43 3.332890 2 C s 103 -3.333309 4 C py
363 -3.307020 18 H s 159 3.027518 6 C s
Vector 89 Occ=0.000000D+00 E= 3.112028D-01
MO Center= -2.7D-01, -6.1D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.328107 4 C s 159 -11.999303 6 C s
198 10.770360 8 C s 160 6.515042 6 C px
43 -6.363380 2 C s 161 5.953175 6 C py
103 -5.911762 4 C py 285 -5.932231 11 N s
130 -5.133801 5 C s 303 5.017955 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158955D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.198493 4 C s 159 -8.493566 6 C s
43 -8.313840 2 C s 160 7.316672 6 C px
198 4.743740 8 C s 130 -4.366154 5 C s
14 3.758549 1 O s 324 -3.568616 14 H s
304 3.547376 12 H s 39 -3.513929 2 C s
Vector 91 Occ=0.000000D+00 E= 3.229741D-01
MO Center= -2.1D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.981260 4 C s 162 8.671839 6 C pz
198 -7.484979 8 C s 159 -6.891876 6 C s
43 -6.504360 2 C s 324 -4.577735 14 H s
161 -4.462477 6 C py 178 -4.310210 7 H s
256 4.143548 10 O s 103 -3.758042 4 C py
Vector 92 Occ=0.000000D+00 E= 3.283187D-01
MO Center= -3.5D-01, 2.5D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.062131 4 C s 43 -23.066468 2 C s
159 -14.365418 6 C s 162 9.762887 6 C pz
160 -8.724291 6 C px 198 7.864489 8 C s
303 7.193564 12 H s 131 5.819977 5 C px
104 4.884312 4 C pz 14 -4.652889 1 O s
Vector 93 Occ=0.000000D+00 E= 3.318697D-01
MO Center= -1.3D-01, 1.1D+00, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.578132 4 C s 43 -12.459805 2 C s
159 -6.378913 6 C s 162 -5.487169 6 C pz
178 5.304945 7 H s 130 5.072596 5 C s
256 -4.824166 10 O s 103 -4.714362 4 C py
39 -4.362410 2 C s 46 3.980761 2 C pz
Vector 94 Occ=0.000000D+00 E= 3.410634D-01
MO Center= -8.0D-01, -5.9D-01, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.375412 8 C s 103 8.504798 4 C py
161 8.502293 6 C py 43 -8.444461 2 C s
102 -6.702090 4 C px 314 -6.722997 13 H s
101 -4.442178 4 C s 160 -4.310325 6 C px
201 4.291969 8 C pz 130 -4.229519 5 C s
Vector 95 Occ=0.000000D+00 E= 3.423645D-01
MO Center= -7.6D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.636613 4 C s 159 -18.359880 6 C s
198 17.178617 8 C s 130 -9.478500 5 C s
160 7.740508 6 C px 285 -6.963368 11 N s
161 5.260214 6 C py 102 4.539588 4 C px
256 -3.861197 10 O s 162 3.710440 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.567066D-01
MO Center= -8.1D-01, 9.2D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.100681 11 N s 43 7.487559 2 C s
178 6.081724 7 H s 162 -5.709691 6 C pz
101 5.543620 4 C s 46 -5.430487 2 C pz
131 5.151080 5 C px 102 5.113515 4 C px
160 -5.095748 6 C px 227 -4.406464 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656578D-01
MO Center= -8.8D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.292739 2 C s 285 12.814361 11 N s
101 -12.018213 4 C s 160 -5.507718 6 C px
130 -5.213632 5 C s 104 -4.912516 4 C pz
103 4.249402 4 C py 303 3.673736 12 H s
353 -3.433473 17 H s 72 -3.304165 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773776D-01
MO Center= -8.1D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.644671 5 C s 198 -26.445862 8 C s
159 23.117295 6 C s 43 -18.799595 2 C s
101 17.376155 4 C s 161 -9.294823 6 C py
285 -8.413377 11 N s 178 -6.729892 7 H s
46 6.509181 2 C pz 177 -6.375432 7 H s
Vector 99 Occ=0.000000D+00 E= 3.842509D-01
MO Center= -3.6D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.180581 2 C s 130 -14.143076 5 C s
159 -13.246494 6 C s 72 -7.061719 3 O s
198 6.695598 8 C s 102 6.061917 4 C px
131 5.535462 5 C px 46 -4.911276 2 C pz
324 4.512929 14 H s 285 -4.380882 11 N s
Vector 100 Occ=0.000000D+00 E= 3.938876D-01
MO Center= 6.4D-01, -6.1D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.616080 4 C s 159 -25.070037 6 C s
256 14.639233 10 O s 198 -13.690549 8 C s
131 12.447846 5 C px 102 10.354164 4 C px
285 10.254565 11 N s 162 9.048961 6 C pz
132 -8.055929 5 C py 130 -7.522789 5 C s
Vector 101 Occ=0.000000D+00 E= 4.035686D-01
MO Center= -5.1D-01, -6.4D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.668489 4 C s 159 -17.181865 6 C s
285 10.612389 11 N s 130 -10.321287 5 C s
162 8.962865 6 C pz 256 8.302526 10 O s
43 -7.892886 2 C s 132 -6.971849 5 C py
131 6.450383 5 C px 103 5.783106 4 C py
Vector 102 Occ=0.000000D+00 E= 4.143107D-01
MO Center= -1.7D-02, -3.1D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.969493 4 C s 159 -21.961698 6 C s
198 -15.609946 8 C s 285 14.892993 11 N s
131 11.790315 5 C px 102 10.394995 4 C px
14 -9.280734 1 O s 43 9.116428 2 C s
161 -8.848992 6 C py 130 -7.482812 5 C s
Vector 103 Occ=0.000000D+00 E= 4.211667D-01
MO Center= -4.3D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.969966 2 C s 101 -23.161762 4 C s
14 -14.628567 1 O s 303 8.695888 12 H s
159 8.259379 6 C s 39 7.602778 2 C s
227 -5.171896 9 O s 285 -4.713258 11 N s
45 -4.421742 2 C py 46 -3.883470 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.352810D-01
MO Center= -2.2D-01, 2.8D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.701869 4 C s 159 -11.945794 6 C s
14 -5.807704 1 O s 102 5.148885 4 C px
130 -4.984142 5 C s 131 4.719269 5 C px
285 4.697262 11 N s 126 -4.618320 5 C s
132 -4.559915 5 C py 256 -2.919989 10 O s
Vector 105 Occ=0.000000D+00 E= 4.504898D-01
MO Center= 1.8D-01, -5.0D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.394612 4 C s 285 8.491333 11 N s
256 -5.814444 10 O s 162 5.188267 6 C pz
43 -4.960528 2 C s 39 4.852596 2 C s
160 -4.836908 6 C px 303 -4.596985 12 H s
159 -4.496172 6 C s 198 4.162911 8 C s
Vector 106 Occ=0.000000D+00 E= 4.652439D-01
MO Center= -5.1D-01, 2.3D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.747199 2 C s 198 -8.733719 8 C s
14 -8.043550 1 O s 285 -6.738613 11 N s
39 6.164611 2 C s 101 -5.809834 4 C s
103 5.764938 4 C py 227 5.571882 9 O s
132 -5.316556 5 C py 160 4.707534 6 C px
Vector 107 Occ=0.000000D+00 E= 4.697890D-01
MO Center= -1.8D-01, 3.4D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.025152 8 C s 159 -23.228468 6 C s
130 -20.663104 5 C s 101 13.127910 4 C s
97 10.343958 4 C s 200 8.056317 8 C py
161 7.167932 6 C py 227 -6.433908 9 O s
43 6.240188 2 C s 131 5.885487 5 C px
Vector 108 Occ=0.000000D+00 E= 4.766801D-01
MO Center= 9.4D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.495746 8 C s 256 -6.043701 10 O s
194 5.502350 8 C s 155 4.743140 6 C s
126 4.688181 5 C s 200 3.939415 8 C py
161 3.918777 6 C py 285 -3.903528 11 N s
101 -3.782261 4 C s 227 -3.753561 9 O s
Vector 109 Occ=0.000000D+00 E= 4.959480D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.551768 3 O s 39 -5.426452 2 C s
43 -5.086519 2 C s 101 -4.730725 4 C s
133 -4.480137 5 C pz 155 4.496730 6 C s
103 4.388867 4 C py 41 -3.434066 2 C py
194 -3.395356 8 C s 344 -3.376734 16 H s
Vector 110 Occ=0.000000D+00 E= 5.043277D-01
MO Center= -1.5D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.955018 2 C s 155 9.242941 6 C s
194 -7.225459 8 C s 133 -5.722722 5 C pz
39 5.492117 2 C s 14 -5.078186 1 O s
344 -4.300750 16 H s 72 -4.067837 3 O s
131 3.704004 5 C px 162 3.464259 6 C pz
center of mass
--------------
x = -0.04462702 y = -0.02537395 z = 0.03926676
moments of inertia (a.u.)
------------------
1478.335712027961 512.360825760505 420.135761488078
512.360825760505 1521.381999731600 -315.691585787353
420.135761488078 -315.691585787353 2184.573933957315
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.101684 -0.207538 -0.207538 2.516759
1 0 1 0 0.120318 -0.480142 -0.480142 1.080602
1 0 0 1 -1.021917 -0.184752 -0.184752 -0.652412
2 2 0 0 -40.049230 -326.327750 -326.327750 612.606270
2 1 1 0 3.655215 131.604423 131.604423 -259.553631
2 1 0 1 5.510231 108.773903 108.773903 -212.037574
2 0 2 0 -54.018086 -305.769477 -305.769477 557.520869
2 0 1 1 -6.579745 -78.452050 -78.452050 150.324355
2 0 0 2 -46.772118 -134.775639 -134.775639 222.779160
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.261408 0.245684 2.749778 -0.000169 0.000196 -0.000094
2 C -2.867064 2.354174 1.414977 0.000040 -0.000360 0.000086
3 O -3.087236 4.401662 2.356324 0.000041 0.000257 0.000094
4 C -2.036991 1.999839 -1.313217 -0.000053 0.000005 -0.000146
5 C 0.851398 1.900917 -1.499661 0.000024 -0.000163 -0.000018
6 C 2.134358 -0.192562 0.051097 0.000298 0.000282 0.000031
7 H 1.655475 0.052190 2.042659 -0.000096 0.000026 0.000057
8 C 1.077648 -2.764340 -0.750491 -0.000146 -0.000303 -0.000260
9 O -1.001008 -3.483108 -0.147861 0.000317 0.000047 -0.000023
10 O 2.575618 -4.116183 -2.217057 -0.000371 0.000126 0.000107
11 N 4.860841 -0.149384 -0.406836 -0.000135 -0.000050 0.000164
12 H -2.810432 -1.248401 1.766271 0.000112 -0.000111 -0.000002
13 H -2.700269 3.640882 -2.354577 0.000013 0.000104 0.000166
14 H -2.880221 0.309810 -2.126554 0.000095 -0.000074 -0.000068
15 H 1.611611 3.700814 -0.838970 -0.000063 0.000019 -0.000028
16 H 1.400691 1.679009 -3.476852 0.000012 -0.000057 0.000049
17 H 4.157902 -3.165811 -2.338721 0.000116 0.000022 0.000030
18 H 5.852030 -0.590673 1.167449 0.000010 0.000095 0.000017
19 H 5.440262 1.575855 -0.990981 -0.000046 -0.000059 -0.000162
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.41 |
----------------------------------------
| WALL | 0.01 | 11.43 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -551.61761983 -3.8D-06 0.00031 0.00007 0.00377 0.01432 858.3
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33694 -0.00011
2 Stretch 1 12 0.97618 0.00012
3 Stretch 2 3 1.19819 0.00027
4 Stretch 2 4 1.52065 0.00007
5 Stretch 4 5 1.53255 -0.00008
6 Stretch 4 13 1.08673 -0.00000
7 Stretch 4 14 1.08820 0.00005
8 Stretch 5 6 1.53676 -0.00017
9 Stretch 5 15 1.09145 -0.00001
10 Stretch 5 16 1.09224 -0.00004
11 Stretch 6 7 1.09164 0.00008
12 Stretch 6 8 1.53126 0.00017
13 Stretch 6 11 1.46318 -0.00017
14 Stretch 8 9 1.20678 -0.00031
15 Stretch 8 10 1.32000 -0.00031
16 Stretch 10 17 0.97885 0.00011
17 Stretch 11 18 1.01176 -0.00000
18 Stretch 11 19 1.01146 -0.00002
19 Bend 1 2 3 121.32186 0.00001
20 Bend 1 2 4 116.34502 0.00002
21 Bend 2 1 12 110.86104 0.00003
22 Bend 2 4 5 110.69694 0.00003
23 Bend 2 4 13 106.83360 -0.00004
24 Bend 2 4 14 111.00153 0.00002
25 Bend 3 2 4 122.29626 -0.00003
26 Bend 4 5 6 115.52178 0.00002
27 Bend 4 5 15 108.49195 -0.00002
28 Bend 4 5 16 109.31489 0.00000
29 Bend 5 4 13 108.46766 -0.00000
30 Bend 5 4 14 110.81969 -0.00004
31 Bend 5 6 7 109.11395 -0.00001
32 Bend 5 6 8 109.35609 -0.00004
33 Bend 5 6 11 109.62919 -0.00000
34 Bend 6 5 15 107.16941 -0.00001
35 Bend 6 5 16 108.44882 -0.00000
36 Bend 6 8 9 122.66886 -0.00002
37 Bend 6 8 10 115.16505 0.00006
38 Bend 6 11 18 111.79098 0.00001
39 Bend 6 11 19 111.32312 -0.00001
40 Bend 7 6 8 106.74485 0.00001
41 Bend 7 6 11 112.76445 0.00002
42 Bend 8 6 11 109.15313 0.00002
43 Bend 8 10 17 105.89751 0.00001
44 Bend 9 8 10 122.13604 -0.00004
45 Bend 13 4 14 108.88871 0.00004
46 Bend 15 5 16 107.61280 0.00001
47 Bend 18 11 19 107.62666 0.00001
48 Torsion 1 2 4 5 -90.29640 -0.00002
49 Torsion 1 2 4 13 151.79313 -0.00001
50 Torsion 1 2 4 14 33.20950 -0.00004
51 Torsion 2 4 5 6 58.36745 -0.00002
52 Torsion 2 4 5 15 -61.93749 -0.00001
53 Torsion 2 4 5 16 -179.02185 -0.00001
54 Torsion 3 2 1 12 -173.23374 0.00004
55 Torsion 3 2 4 5 87.52100 -0.00000
56 Torsion 3 2 4 13 -30.38946 0.00001
57 Torsion 3 2 4 14 -148.97309 -0.00003
58 Torsion 4 2 1 12 4.60658 0.00005
59 Torsion 4 5 6 7 -59.02724 0.00001
60 Torsion 4 5 6 8 57.39167 -0.00000
61 Torsion 4 5 6 11 177.02830 -0.00000
62 Torsion 5 6 8 9 -74.42353 -0.00001
63 Torsion 5 6 8 10 103.62014 -0.00002
64 Torsion 5 6 11 18 144.31823 -0.00002
65 Torsion 5 6 11 19 23.91128 -0.00004
66 Torsion 6 5 4 13 175.27520 -0.00005
67 Torsion 6 5 4 14 -65.24318 -0.00003
68 Torsion 6 8 10 17 4.92005 0.00003
69 Torsion 7 6 5 15 61.99522 -0.00001
70 Torsion 7 6 5 16 177.90313 -0.00001
71 Torsion 7 6 8 9 43.48922 -0.00004
72 Torsion 7 6 8 10 -138.46710 -0.00004
73 Torsion 7 6 11 18 22.53650 -0.00001
74 Torsion 7 6 11 19 -97.87045 -0.00003
75 Torsion 8 6 5 15 178.41413 -0.00002
76 Torsion 8 6 5 16 -65.67796 -0.00002
77 Torsion 8 6 11 18 -95.92084 -0.00006
78 Torsion 8 6 11 19 143.67221 -0.00008
79 Torsion 9 8 6 11 165.64705 -0.00000
80 Torsion 9 8 10 17 -177.02476 0.00002
81 Torsion 10 8 6 11 -16.30928 -0.00000
82 Torsion 11 6 5 15 -61.94923 -0.00002
83 Torsion 11 6 5 16 53.95868 -0.00002
84 Torsion 13 4 5 15 54.97025 -0.00004
85 Torsion 13 4 5 16 -62.11411 -0.00004
86 Torsion 14 4 5 15 174.45187 -0.00002
87 Torsion 14 4 5 16 57.36751 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16152E-06
Largest S eigenvalue : 6.16152E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.16D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 848.3
Time prior to 1st pass: 848.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176082750 -1.12D+03 4.32D-05 9.64D-05 854.2
d= 0,ls=0.0,diis 2 -551.6176226385 -1.44D-05 6.33D-06 2.37D-06 860.1
d= 0,ls=0.0,diis 3 -551.6176232460 -6.07D-07 2.55D-06 4.05D-07 866.0
Total DFT energy = -551.617623245979
One electron energy = -1889.652286321287
Coulomb energy = 836.439193669245
Exchange-Corr. energy = -71.666321262462
Nuclear repulsion energy = 573.261790668525
Numeric. integr. density = 78.000036875748
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056991D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264030D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397037 10 O s 219 0.251158 9 O s
252 0.245047 10 O s 190 0.228801 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226747D+00
MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.391088 1 O s 64 0.262430 3 O s
10 0.234974 1 O s 35 0.233262 2 C s
68 0.154035 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174922D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403701 9 O s 248 -0.307916 10 O s
223 0.298099 9 O s 252 -0.200955 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138824D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395533 3 O s 6 -0.329387 1 O s
68 0.271354 3 O s 10 -0.213918 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053112D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419202 11 N s 281 0.227389 11 N s
151 0.223474 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240708D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304964 5 C s 93 0.265744 4 C s
277 -0.174128 11 N s
Vector 17 Occ=2.000000D+00 E=-8.334618D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288653 6 C s 93 0.263548 4 C s
190 -0.161994 8 C s 277 0.162100 11 N s
Vector 18 Occ=2.000000D+00 E=-7.586885D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298271 5 C s 190 -0.203233 8 C s
93 -0.167407 4 C s 35 -0.163784 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216180D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259256 10 O px 190 -0.191665 8 C s
245 0.174446 10 O px 253 0.164872 10 O px
155 0.155441 6 C s
Vector 20 Occ=2.000000D+00 E=-6.956985D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285110 1 O py 35 0.249726 2 C s
4 0.191804 1 O py 12 0.175774 1 O py
Vector 21 Occ=2.000000D+00 E=-6.436292D-01
MO Center= 6.4D-01, -2.3D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155186 8 C s
Vector 22 Occ=2.000000D+00 E=-6.232738D-01
MO Center= 1.4D+00, 5.6D-02, -4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168913 11 N pz 362 0.162433 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028258D-01
MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.182200 11 N px 152 0.168062 6 C px
Vector 24 Occ=2.000000D+00 E=-5.914530D-01
MO Center= -3.3D-01, 3.5D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.175633 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773724D-01
MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202653 9 O px 101 0.156187 4 C s
224 0.151459 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534358D-01
MO Center= 4.5D-01, -7.1D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177065 10 O pz 191 0.172118 8 C px
Vector 27 Occ=2.000000D+00 E=-5.422691D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.245976 4 C s 9 -0.186466 1 O pz
66 0.158737 3 O py 43 -0.153123 2 C s
159 -0.153416 6 C s
Vector 28 Occ=2.000000D+00 E=-5.317002D-01
MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225228 4 C s 159 -0.177007 6 C s
36 -0.162392 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221716D-01
MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171409 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940024D-01
MO Center= -4.0D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.177325 5 C s 159 0.159821 6 C s
Vector 31 Occ=2.000000D+00 E=-4.792926D-01
MO Center= -1.5D-01, -2.7D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.246670 6 C s 130 0.235740 5 C s
198 -0.214083 8 C s 250 0.177934 10 O py
Vector 32 Occ=2.000000D+00 E=-4.631767D-01
MO Center= 2.6D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.174322 8 C s
Vector 33 Occ=2.000000D+00 E=-4.483233D-01
MO Center= -1.4D-01, 5.5D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.220048 5 C px 94 0.208845 4 C px
127 -0.181166 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302281D-01
MO Center= -7.6D-01, 6.8D-01, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203615 1 O pz 13 0.164198 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176369D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.355659 4 C s 159 -0.333331 6 C s
222 -0.249648 9 O pz 251 0.228199 10 O pz
226 -0.225051 9 O pz 255 0.214284 10 O pz
130 -0.204700 5 C s 218 -0.167080 9 O pz
155 -0.155000 6 C s 247 0.152454 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.002045D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.200482 11 N pz 221 0.196110 9 O py
284 0.194915 11 N pz 225 0.189059 9 O py
283 0.162336 11 N py 279 0.152049 11 N py
281 -0.152336 11 N s
Vector 37 Occ=2.000000D+00 E=-3.881759D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.286657 3 O px 7 -0.260416 1 O px
11 -0.255234 1 O px 69 0.251324 3 O px
61 0.191604 3 O px 3 -0.175149 1 O px
Vector 38 Occ=2.000000D+00 E=-3.622665D-01
MO Center= 8.8D-01, -6.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222347 9 O py 225 0.220014 9 O py
281 0.183213 11 N s 155 0.170757 6 C s
279 -0.162746 11 N py 283 -0.163357 11 N py
280 -0.160633 11 N pz 284 -0.159028 11 N pz
217 0.151887 9 O py
Vector 39 Occ=2.000000D+00 E=-3.475193D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.445789 4 C s 67 -0.342866 3 O pz
71 -0.316179 3 O pz 159 -0.281211 6 C s
63 -0.233068 3 O pz 43 -0.200236 2 C s
Vector 40 Occ=0.000000D+00 E=-2.269401D-02
MO Center= 3.3D+00, 4.4D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.860454 2 C s 159 1.756715 6 C s
160 1.389308 6 C px 364 -1.188073 18 H s
130 1.134237 5 C s 374 -1.049045 19 H s
198 0.861297 8 C s 344 -0.779107 16 H s
334 -0.704486 15 H s 101 -0.676311 4 C s
Vector 41 Occ=0.000000D+00 E=-3.300228D-03
MO Center= 8.8D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.500927 4 C s 344 -2.290200 16 H s
198 2.180755 8 C s 314 -1.659773 13 H s
159 -1.408820 6 C s 364 1.219577 18 H s
178 1.142797 7 H s 133 -0.849651 5 C pz
161 0.825040 6 C py 162 -0.597475 6 C pz
Vector 42 Occ=0.000000D+00 E= 5.884099D-03
MO Center= 1.5D+00, 8.7D-02, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.475044 8 C s 334 2.362432 15 H s
161 1.794089 6 C py 130 -1.764864 5 C s
354 -1.454069 17 H s 131 -1.408084 5 C px
133 -1.404406 5 C pz 43 -1.391906 2 C s
159 -1.390889 6 C s 344 -1.305846 16 H s
Vector 43 Occ=0.000000D+00 E= 8.004496D-03
MO Center= 6.6D-01, 1.6D-01, -3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.144847 8 C s 178 2.912437 7 H s
374 -1.919516 19 H s 43 -1.855704 2 C s
162 -1.627982 6 C pz 130 1.316489 5 C s
200 -1.230485 8 C py 324 1.136744 14 H s
159 0.990649 6 C s 314 0.972993 13 H s
Vector 44 Occ=0.000000D+00 E= 1.941897D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.140113 4 C s 354 2.084146 17 H s
314 -1.857598 13 H s 198 -1.272685 8 C s
159 -1.185325 6 C s 199 -1.011900 8 C px
103 0.798289 4 C py 324 -0.779771 14 H s
43 0.721173 2 C s 131 0.721801 5 C px
Vector 45 Occ=0.000000D+00 E= 3.243505D-02
MO Center= -4.8D-01, 5.7D-02, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.379986 6 C s 101 -7.031821 4 C s
130 5.700481 5 C s 198 -5.560728 8 C s
324 3.869785 14 H s 344 -3.124500 16 H s
103 2.932093 4 C py 314 -2.882662 13 H s
374 2.352607 19 H s 131 -2.304324 5 C px
Vector 46 Occ=0.000000D+00 E= 3.329359D-02
MO Center= 1.1D+00, 2.6D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.159423 4 C s 159 -4.578299 6 C s
178 4.021915 7 H s 160 3.432505 6 C px
344 2.903406 16 H s 314 -2.770533 13 H s
364 -2.209377 18 H s 43 -2.067324 2 C s
133 2.030096 5 C pz 161 -1.584998 6 C py
Vector 47 Occ=0.000000D+00 E= 3.622348D-02
MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.794432 4 C s 198 -5.498976 8 C s
43 -3.808457 2 C s 314 3.453204 13 H s
334 3.230673 15 H s 324 -2.778187 14 H s
130 2.590920 5 C s 103 -2.564449 4 C py
344 -2.576187 16 H s 354 2.342146 17 H s
Vector 48 Occ=0.000000D+00 E= 4.705204D-02
MO Center= -9.2D-02, -3.0D-02, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.532013 2 C s 198 6.078622 8 C s
130 -5.453157 5 C s 101 -4.922943 4 C s
334 4.796581 15 H s 324 4.584478 14 H s
103 3.244551 4 C py 344 -3.063789 16 H s
304 -3.046318 12 H s 161 2.823100 6 C py
Vector 49 Occ=0.000000D+00 E= 4.951709D-02
MO Center= -6.8D-01, 5.5D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.027194 4 C s 178 -4.173641 7 H s
131 3.260829 5 C px 344 -3.150198 16 H s
162 3.129059 6 C pz 132 -3.016187 5 C py
334 2.781479 15 H s 102 1.962029 4 C px
133 -1.643939 5 C pz 200 -1.601695 8 C py
Vector 50 Occ=0.000000D+00 E= 5.502665D-02
MO Center= -2.3D-01, 5.3D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.412018 2 C s 198 -3.837641 8 C s
285 3.404435 11 N s 334 3.067077 15 H s
160 -2.925761 6 C px 178 -2.669698 7 H s
200 -2.433193 8 C py 131 2.351282 5 C px
161 -2.202857 6 C py 132 -2.168296 5 C py
Vector 51 Occ=0.000000D+00 E= 6.717219D-02
MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.319669 8 C s 43 -5.723234 2 C s
178 -4.456258 7 H s 159 -3.838042 6 C s
101 3.731796 4 C s 314 -3.442242 13 H s
161 3.409854 6 C py 130 -3.389928 5 C s
334 3.118792 15 H s 364 3.134210 18 H s
Vector 52 Occ=0.000000D+00 E= 7.898123D-02
MO Center= 6.7D-01, -1.8D-01, -3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.530741 11 N s 101 -5.310905 4 C s
131 -3.927091 5 C px 160 -3.485058 6 C px
178 3.106370 7 H s 198 -2.839633 8 C s
324 -2.853141 14 H s 374 2.145435 19 H s
200 -2.022996 8 C py 130 -1.955230 5 C s
Vector 53 Occ=0.000000D+00 E= 8.280024D-02
MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.142651 4 C s 43 -11.058739 2 C s
130 4.132482 5 C s 46 3.522172 2 C pz
104 3.305753 4 C pz 162 3.312025 6 C pz
200 -3.196485 8 C py 160 -3.143468 6 C px
45 3.112964 2 C py 285 2.653522 11 N s
Vector 54 Occ=0.000000D+00 E= 9.063748D-02
MO Center= 5.9D-02, -1.4D-01, -5.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.615550 4 C s 159 -8.380017 6 C s
43 -7.744056 2 C s 160 -7.454105 6 C px
285 6.279285 11 N s 324 3.894028 14 H s
178 3.767949 7 H s 130 -2.996226 5 C s
314 -2.792445 13 H s 46 2.764052 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.482995D-02
MO Center= 1.4D-01, -2.5D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.913244 8 C s 43 9.284861 2 C s
130 -8.091063 5 C s 161 7.889080 6 C py
101 -7.002851 4 C s 104 -5.393154 4 C pz
200 3.709742 8 C py 159 -3.253990 6 C s
199 3.079222 8 C px 324 -2.854313 14 H s
Vector 56 Occ=0.000000D+00 E= 9.935482D-02
MO Center= -5.0D-02, 2.7D-01, 2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.364333 4 C s 159 -6.347290 6 C s
43 4.289936 2 C s 161 -3.746510 6 C py
130 -3.696629 5 C s 102 3.113791 4 C px
131 3.083938 5 C px 200 2.732900 8 C py
72 -2.708616 3 O s 160 1.788113 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041949D-01
MO Center= -5.3D-01, 1.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.274408 4 C s 159 -9.260971 6 C s
131 8.061318 5 C px 162 5.448107 6 C pz
102 4.529650 4 C px 201 -3.615179 8 C pz
43 -3.569180 2 C s 161 -3.531524 6 C py
46 3.127609 2 C pz 178 -2.564478 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096856D-01
MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.493763 6 C s 130 15.634325 5 C s
198 -14.512461 8 C s 101 -11.982069 4 C s
160 7.931933 6 C px 285 -7.264094 11 N s
162 -5.549540 6 C pz 199 -5.087195 8 C px
102 -4.787395 4 C px 200 -4.293032 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184979D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.023523 8 C s 43 10.643315 2 C s
161 4.515932 6 C py 314 -4.226395 13 H s
132 3.920044 5 C py 101 -3.894741 4 C s
133 -3.654964 5 C pz 334 -3.667673 15 H s
344 -3.633828 16 H s 200 3.240003 8 C py
Vector 60 Occ=0.000000D+00 E= 1.234126D-01
MO Center= 8.7D-01, 3.2D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.440747 4 C s 159 -16.224793 6 C s
131 8.690234 5 C px 178 7.588884 7 H s
130 -7.157324 5 C s 43 -5.199874 2 C s
162 -3.503146 6 C pz 102 3.451263 4 C px
304 2.561516 12 H s 133 2.440029 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.305749D-01
MO Center= 5.4D-01, 4.3D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.208248 2 C s 198 -17.153373 8 C s
104 -8.587417 4 C pz 161 -8.058238 6 C py
131 7.200715 5 C px 159 7.236558 6 C s
101 -5.615957 4 C s 178 -5.636844 7 H s
130 5.007378 5 C s 133 5.003909 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355987D-01
MO Center= -6.4D-01, 9.1D-01, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.271275 8 C s 130 -8.195916 5 C s
178 6.672863 7 H s 132 5.618933 5 C py
159 -5.629290 6 C s 101 -5.410736 4 C s
161 5.364568 6 C py 334 -4.825470 15 H s
43 4.295419 2 C s 102 4.269197 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398759D-01
MO Center= 6.3D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.344113 8 C s 159 24.862574 6 C s
130 18.995133 5 C s 101 -17.596133 4 C s
161 -10.826844 6 C py 162 -9.419645 6 C pz
131 -8.330324 5 C px 285 -7.224469 11 N s
133 6.875425 5 C pz 199 -6.832420 8 C px
Vector 64 Occ=0.000000D+00 E= 1.439230D-01
MO Center= 3.1D-02, 1.7D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.590321 8 C s 101 21.033497 4 C s
159 -18.266953 6 C s 43 -16.406264 2 C s
130 -11.481001 5 C s 161 8.037617 6 C py
46 6.637780 2 C pz 200 6.616110 8 C py
104 5.474813 4 C pz 344 5.367930 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475253D-01
MO Center= -4.5D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.439180 14 H s 103 8.044299 4 C py
101 -7.875587 4 C s 130 -5.651615 5 C s
314 -4.569273 13 H s 43 4.320749 2 C s
199 4.195246 8 C px 344 3.770135 16 H s
162 -3.307081 6 C pz 334 -3.071308 15 H s
Vector 66 Occ=0.000000D+00 E= 1.512998D-01
MO Center= 1.1D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.458177 4 C s 43 -7.966057 2 C s
178 -7.918579 7 H s 162 7.695306 6 C pz
132 -6.584125 5 C py 103 6.268773 4 C py
160 6.088196 6 C px 285 -5.547293 11 N s
133 -5.117461 5 C pz 324 4.894760 14 H s
Vector 67 Occ=0.000000D+00 E= 1.616461D-01
MO Center= 4.3D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.440890 4 C s 198 8.068520 8 C s
344 7.664855 16 H s 324 -7.043396 14 H s
132 6.908420 5 C py 159 -5.698583 6 C s
133 5.354420 5 C pz 160 5.273007 6 C px
334 -5.081015 15 H s 103 -3.956716 4 C py
Vector 68 Occ=0.000000D+00 E= 1.652831D-01
MO Center= -1.3D-01, 4.1D-01, -2.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.703797 2 C s 198 -16.007865 8 C s
102 12.228368 4 C px 161 -9.142157 6 C py
160 8.421142 6 C px 159 -7.691317 6 C s
131 7.103250 5 C px 46 -6.979881 2 C pz
133 5.847470 5 C pz 104 -5.367600 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.682554D-01
MO Center= 1.3D+00, -4.5D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.215467 4 C s 159 -19.321621 6 C s
43 -14.801634 2 C s 131 8.006773 5 C px
102 6.218858 4 C px 161 -6.138863 6 C py
198 -5.629499 8 C s 104 4.622725 4 C pz
133 4.498801 5 C pz 132 -3.687863 5 C py
Vector 70 Occ=0.000000D+00 E= 1.739014D-01
MO Center= 1.5D-01, 8.5D-01, 8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.438559 2 C s 130 -23.967910 5 C s
159 -20.380833 6 C s 198 14.829456 8 C s
131 8.797042 5 C px 102 8.442260 4 C px
334 6.805297 15 H s 132 -6.146634 5 C py
46 -5.463132 2 C pz 324 5.443388 14 H s
Vector 71 Occ=0.000000D+00 E= 1.811090D-01
MO Center= 9.6D-01, 1.6D-01, -7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.842214 4 C s 43 -19.063947 2 C s
159 -13.504242 6 C s 132 -9.605131 5 C py
104 8.143450 4 C pz 103 7.161939 4 C py
162 5.829214 6 C pz 131 5.720530 5 C px
334 5.109985 15 H s 46 4.472105 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985311D-01
MO Center= 1.8D+00, 6.6D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.437400 4 C s 159 -25.145820 6 C s
131 14.143725 5 C px 130 -11.213039 5 C s
102 9.697094 4 C px 198 6.260524 8 C s
178 5.925138 7 H s 133 3.835972 5 C pz
334 -3.592832 15 H s 132 -3.353281 5 C py
Vector 73 Occ=0.000000D+00 E= 2.029222D-01
MO Center= 1.1D+00, 4.4D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.545862 4 C s 159 -33.025331 6 C s
198 19.839193 8 C s 130 -18.122465 5 C s
131 15.361060 5 C px 162 12.252674 6 C pz
43 -9.436130 2 C s 102 8.929236 4 C px
285 6.985219 11 N s 178 -6.596392 7 H s
Vector 74 Occ=0.000000D+00 E= 2.131218D-01
MO Center= 1.1D+00, 9.2D-03, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.698749 4 C s 43 -28.009155 2 C s
198 -26.927418 8 C s 130 12.482365 5 C s
161 -10.288597 6 C py 132 -10.212913 5 C py
162 9.113567 6 C pz 285 8.931612 11 N s
104 8.495360 4 C pz 131 8.056161 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186544D-01
MO Center= 9.9D-01, -2.2D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.263706 8 C s 101 13.647149 4 C s
285 -9.182896 11 N s 160 7.656673 6 C px
162 7.255228 6 C pz 178 -7.235340 7 H s
43 -6.467655 2 C s 155 6.207007 6 C s
200 5.232817 8 C py 159 -4.731654 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265397D-01
MO Center= 3.6D-01, 8.4D-02, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.134629 2 C s 198 -6.892209 8 C s
161 -6.582098 6 C py 159 -5.535717 6 C s
101 4.804978 4 C s 162 -4.553564 6 C pz
14 -4.103066 1 O s 199 -4.021410 8 C px
304 -3.999799 12 H s 102 3.927891 4 C px
Vector 77 Occ=0.000000D+00 E= 2.335969D-01
MO Center= -3.0D-01, -6.6D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.525216 8 C s 130 -10.728421 5 C s
159 -9.074929 6 C s 161 7.485704 6 C py
43 5.384554 2 C s 133 -4.662441 5 C pz
194 -3.682790 8 C s 160 3.425184 6 C px
200 3.173488 8 C py 126 2.602077 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421041D-01
MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.658121 4 C s 43 13.891759 2 C s
198 10.546987 8 C s 104 -8.291797 4 C pz
130 -8.309853 5 C s 132 7.075629 5 C py
133 6.097506 5 C pz 334 -4.601613 15 H s
343 3.832164 16 H s 344 3.757914 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453418D-01
MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.037606 2 C s 101 -11.202979 4 C s
159 5.410998 6 C s 39 5.230495 2 C s
285 5.009594 11 N s 198 -4.925248 8 C s
14 -4.606831 1 O s 194 -4.584603 8 C s
46 -3.055400 2 C pz 227 2.914193 9 O s
Vector 80 Occ=0.000000D+00 E= 2.548429D-01
MO Center= -4.5D-01, 3.1D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -13.819501 8 C s 43 13.392323 2 C s
161 -8.527814 6 C py 101 -5.509179 4 C s
285 5.235473 11 N s 103 -4.507339 4 C py
133 4.470151 5 C pz 104 -4.280754 4 C pz
131 4.266947 5 C px 46 -3.805412 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.625823D-01
MO Center= 7.4D-02, 1.0D+00, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.115464 2 C s 101 -14.786396 4 C s
130 -10.225829 5 C s 131 9.734711 5 C px
104 -9.422733 4 C pz 46 -7.672639 2 C pz
344 -6.631282 16 H s 102 6.133062 4 C px
14 -5.924915 1 O s 44 5.876764 2 C px
Vector 82 Occ=0.000000D+00 E= 2.656539D-01
MO Center= 2.7D-01, 4.2D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.178061 6 C s 130 14.422231 5 C s
101 -12.066082 4 C s 198 -10.575684 8 C s
285 -9.298886 11 N s 103 7.752842 4 C py
126 -5.436928 5 C s 132 -5.337979 5 C py
102 -4.837663 4 C px 178 -4.851913 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728484D-01
MO Center= 9.4D-01, -7.7D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.470396 6 C s 285 -9.952339 11 N s
101 -9.286018 4 C s 178 -6.165970 7 H s
160 5.816821 6 C px 131 -5.676548 5 C px
130 5.612825 5 C s 198 4.624678 8 C s
133 -4.257006 5 C pz 132 -3.887078 5 C py
Vector 84 Occ=0.000000D+00 E= 2.827685D-01
MO Center= 2.6D-01, -6.5D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.145603 4 C s 159 -25.794151 6 C s
43 -19.441806 2 C s 198 16.065015 8 C s
130 -11.357670 5 C s 162 8.972893 6 C pz
104 8.779611 4 C pz 161 8.602087 6 C py
285 6.990732 11 N s 131 6.532431 5 C px
Vector 85 Occ=0.000000D+00 E= 2.909657D-01
MO Center= 3.3D-01, -2.5D-01, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.155728 8 C s 159 -24.272426 6 C s
101 19.264568 4 C s 130 -19.343162 5 C s
285 13.971035 11 N s 162 12.280958 6 C pz
160 -10.036570 6 C px 43 -8.404896 2 C s
161 8.088533 6 C py 178 -7.650431 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948841D-01
MO Center= -3.3D-01, 6.8D-02, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.128062 4 C s 159 -34.231445 6 C s
198 22.162366 8 C s 130 -18.083744 5 C s
43 -12.243155 2 C s 131 6.852182 5 C px
285 6.674992 11 N s 200 6.210808 8 C py
102 5.679371 4 C px 104 4.583959 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.013723D-01
MO Center= -2.2D-01, -4.4D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.377537 4 C s 43 -13.096600 2 C s
160 -8.079423 6 C px 285 7.515557 11 N s
103 7.444526 4 C py 159 -6.188977 6 C s
324 6.014070 14 H s 132 -5.834443 5 C py
198 -5.709170 8 C s 162 5.434337 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.076063D-01
MO Center= 4.4D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.126546 11 N s 198 -4.823976 8 C s
131 -4.320294 5 C px 200 -4.280826 8 C py
353 -3.808763 17 H s 101 -3.599265 4 C s
103 -3.322109 4 C py 363 -3.282182 18 H s
43 3.183695 2 C s 159 3.074425 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111931D-01
MO Center= -2.6D-01, -6.3D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.156654 4 C s 159 -11.950075 6 C s
198 10.777246 8 C s 160 6.535051 6 C px
43 -6.256970 2 C s 285 -6.021135 11 N s
161 5.962709 6 C py 103 -5.861827 4 C py
130 -5.117631 5 C s 303 4.980663 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159179D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.250592 4 C s 159 -8.573405 6 C s
43 -8.312500 2 C s 160 7.274647 6 C px
198 4.752294 8 C s 130 -4.377409 5 C s
14 3.757651 1 O s 324 -3.612344 14 H s
304 3.550865 12 H s 39 -3.522683 2 C s
Vector 91 Occ=0.000000D+00 E= 3.229938D-01
MO Center= -2.1D-01, -4.7D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.063983 4 C s 162 8.680789 6 C pz
198 -7.467638 8 C s 159 -6.946985 6 C s
43 -6.537006 2 C s 324 -4.570406 14 H s
161 -4.463173 6 C py 178 -4.303286 7 H s
256 4.120428 10 O s 103 -3.754820 4 C py
Vector 92 Occ=0.000000D+00 E= 3.284007D-01
MO Center= -3.5D-01, 2.6D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.498010 4 C s 43 -23.328623 2 C s
159 -14.598154 6 C s 162 9.675089 6 C pz
160 -8.631327 6 C px 198 7.925223 8 C s
303 7.186659 12 H s 131 5.846779 5 C px
104 4.974696 4 C pz 14 -4.638758 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319198D-01
MO Center= -1.2D-01, 1.1D+00, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.863312 4 C s 43 -12.023045 2 C s
159 -6.063870 6 C s 162 -5.739495 6 C pz
178 5.386858 7 H s 130 5.151792 5 C s
256 -4.860468 10 O s 103 -4.714590 4 C py
39 -4.412591 2 C s 45 3.925658 2 C py
Vector 94 Occ=0.000000D+00 E= 3.410368D-01
MO Center= -8.0D-01, -5.9D-01, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.367460 8 C s 103 8.512588 4 C py
161 8.511781 6 C py 43 -8.460643 2 C s
102 -6.713835 4 C px 314 -6.728806 13 H s
101 -4.451549 4 C s 160 -4.320240 6 C px
201 4.290902 8 C pz 130 -4.203569 5 C s
Vector 95 Occ=0.000000D+00 E= 3.423039D-01
MO Center= -7.5D-01, -1.7D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.677798 4 C s 159 -18.328864 6 C s
198 17.112950 8 C s 130 -9.325353 5 C s
160 7.799286 6 C px 285 -7.012127 11 N s
161 5.209593 6 C py 102 4.518816 4 C px
256 -3.909124 10 O s 162 3.642493 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.566400D-01
MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.218318 11 N s 43 7.681167 2 C s
178 6.099611 7 H s 162 -5.759286 6 C pz
46 -5.452953 2 C pz 101 5.407711 4 C s
131 5.173355 5 C px 102 5.145912 4 C px
160 -5.085392 6 C px 227 -4.412372 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656102D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.349397 2 C s 285 12.748674 11 N s
101 -12.188613 4 C s 160 -5.432699 6 C px
130 -5.297360 5 C s 104 -4.934665 4 C pz
103 4.254740 4 C py 303 3.622429 12 H s
353 -3.418789 17 H s 178 -3.330662 7 H s
Vector 98 Occ=0.000000D+00 E= 3.773181D-01
MO Center= -7.3D-02, 8.4D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.642412 5 C s 198 -26.420050 8 C s
159 23.308620 6 C s 43 -18.613472 2 C s
101 17.003322 4 C s 161 -9.287302 6 C py
285 -8.484232 11 N s 178 -6.704795 7 H s
46 6.460438 2 C pz 177 -6.368857 7 H s
Vector 99 Occ=0.000000D+00 E= 3.842297D-01
MO Center= -3.7D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.272740 2 C s 130 -14.270806 5 C s
159 -13.274828 6 C s 72 -7.054854 3 O s
198 6.907231 8 C s 102 6.025168 4 C px
131 5.474821 5 C px 46 -4.944493 2 C pz
324 4.508883 14 H s 285 -4.383705 11 N s
Vector 100 Occ=0.000000D+00 E= 3.937993D-01
MO Center= 6.4D-01, -6.1D-01, -8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.863115 4 C s 159 -25.257082 6 C s
256 14.663487 10 O s 198 -13.743186 8 C s
131 12.507756 5 C px 102 10.394026 4 C px
285 10.265147 11 N s 162 9.110694 6 C pz
132 -8.136646 5 C py 130 -7.437597 5 C s
Vector 101 Occ=0.000000D+00 E= 4.035200D-01
MO Center= -5.1D-01, -6.5D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.519253 4 C s 159 -17.112551 6 C s
285 10.595365 11 N s 130 -10.190645 5 C s
162 8.903287 6 C pz 256 8.249248 10 O s
43 -7.917891 2 C s 132 -6.953775 5 C py
131 6.398280 5 C px 103 5.785708 4 C py
Vector 102 Occ=0.000000D+00 E= 4.143797D-01
MO Center= 1.3D-03, -3.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.108089 4 C s 159 -22.010253 6 C s
198 -15.641869 8 C s 285 14.881188 11 N s
131 11.770756 5 C px 102 10.346327 4 C px
14 -9.066115 1 O s 161 -8.861788 6 C py
43 8.803785 2 C s 130 -7.307602 5 C s
Vector 103 Occ=0.000000D+00 E= 4.210804D-01
MO Center= -4.5D-01, -1.8D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.103507 2 C s 101 -22.578399 4 C s
14 -14.768194 1 O s 303 8.738443 12 H s
159 7.850428 6 C s 39 7.611262 2 C s
227 -5.062074 9 O s 285 -4.482383 11 N s
45 -4.452124 2 C py 46 -3.925026 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.352415D-01
MO Center= -2.2D-01, 2.8D-01, 8.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.643014 4 C s 159 -11.904884 6 C s
14 -5.748297 1 O s 102 5.094598 4 C px
130 -4.916564 5 C s 131 4.676207 5 C px
285 4.685360 11 N s 126 -4.615366 5 C s
132 -4.561235 5 C py 256 -2.975330 10 O s
Vector 105 Occ=0.000000D+00 E= 4.503682D-01
MO Center= 1.7D-01, -4.9D-01, -1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.267826 4 C s 285 8.442409 11 N s
256 -5.775697 10 O s 162 5.160427 6 C pz
39 4.877670 2 C s 43 -4.889568 2 C s
160 -4.817435 6 C px 303 -4.596121 12 H s
159 -4.455263 6 C s 198 4.183172 8 C s
Vector 106 Occ=0.000000D+00 E= 4.652129D-01
MO Center= -5.1D-01, 2.5D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.820177 2 C s 198 -8.591417 8 C s
14 -8.091316 1 O s 285 -6.744853 11 N s
39 6.139090 2 C s 103 5.768331 4 C py
101 -5.612194 4 C s 227 5.541792 9 O s
132 -5.312291 5 C py 160 4.750305 6 C px
Vector 107 Occ=0.000000D+00 E= 4.698734D-01
MO Center= -1.8D-01, 3.3D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.348193 8 C s 159 -23.163328 6 C s
130 -20.592923 5 C s 101 12.959470 4 C s
97 10.393257 4 C s 200 8.129653 8 C py
161 7.312701 6 C py 227 -6.482041 9 O s
43 5.884824 2 C s 131 5.711437 5 C px
Vector 108 Occ=0.000000D+00 E= 4.765279D-01
MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.381258 8 C s 256 -6.009635 10 O s
194 5.521281 8 C s 155 4.745358 6 C s
126 4.702227 5 C s 200 3.907890 8 C py
161 3.858598 6 C py 285 -3.757639 11 N s
227 -3.712379 9 O s 353 3.519742 17 H s
Vector 109 Occ=0.000000D+00 E= 4.959477D-01
MO Center= -8.0D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.538375 3 O s 39 -5.415134 2 C s
43 -5.052939 2 C s 101 -4.716241 4 C s
155 4.543747 6 C s 133 -4.515843 5 C pz
103 4.375805 4 C py 41 -3.433690 2 C py
194 -3.421770 8 C s 344 -3.401651 16 H s
Vector 110 Occ=0.000000D+00 E= 5.043688D-01
MO Center= -2.1D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.977202 2 C s 155 9.161817 6 C s
194 -7.203203 8 C s 133 -5.711562 5 C pz
39 5.496305 2 C s 14 -5.060291 1 O s
344 -4.297235 16 H s 72 -4.105204 3 O s
131 3.701407 5 C px 162 3.449967 6 C pz
center of mass
--------------
x = -0.04408234 y = -0.02514214 z = 0.03939664
moments of inertia (a.u.)
------------------
1478.265657511482 512.285575107416 420.196904788043
512.285575107416 1521.291913015242 -315.441048492746
420.196904788043 -315.441048492746 2184.503597013004
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.097755 -0.228201 -0.228201 2.554157
1 0 1 0 0.119911 -0.488226 -0.488226 1.096363
1 0 0 1 -1.020538 -0.188672 -0.188672 -0.643194
2 2 0 0 -40.036705 -326.322393 -326.322393 612.608080
2 1 1 0 3.646573 131.588891 131.588891 -259.531209
2 1 0 1 5.521935 108.788087 108.788087 -212.054238
2 0 2 0 -54.012250 -305.761737 -305.761737 557.511225
2 0 1 1 -6.575201 -78.389754 -78.389754 150.204307
2 0 0 2 -46.784624 -134.767682 -134.767682 222.750741
Line search:
step= 1.00 grad=-4.5D-06 hess= 1.1D-06 energy= -551.617623 mode=accept
new step= 1.00 predicted energy= -551.617623
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.72630052 0.13041453 1.45541469
2 C 6.0000 -1.51681851 1.24577187 0.74876485
3 O 8.0000 -1.63201964 2.32939478 1.24693844
4 C 6.0000 -1.07828473 1.05787138 -0.69518027
5 C 6.0000 0.45017715 1.00588998 -0.79433124
6 C 6.0000 1.12945603 -0.10145485 0.02672286
7 H 1.0000 0.87706503 0.02896655 1.08078305
8 C 6.0000 0.57059586 -1.46250401 -0.39632653
9 O 8.0000 -0.52907415 -1.84338957 -0.07745278
10 O 8.0000 1.36380588 -2.17806012 -1.17217275
11 N 7.0000 2.57238686 -0.07847627 -0.21656427
12 H 1.0000 -1.48926718 -0.66016616 0.93450104
13 H 1.0000 -1.43004644 1.92598584 -1.24628031
14 H 1.0000 -1.52437640 0.16341324 -1.12528692
15 H 1.0000 0.85162970 1.95899285 -0.44538460
16 H 1.0000 0.74080069 0.88761215 -1.84052415
17 H 1.0000 2.20030613 -1.67411429 -1.23880265
18 H 1.0000 3.09690406 -0.31835570 0.61478992
19 H 1.0000 2.87983068 0.83684664 -0.51792808
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.2617906685
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5541567795 1.0963629943 -0.6431940067
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16152E-06
Largest S eigenvalue : 6.16152E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.16D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 866.2
Time prior to 1st pass: 866.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176232756 -1.12D+03 2.19D-06 4.13D-07 872.2
d= 0,ls=0.0,diis 2 -551.6176232412 3.44D-08 3.19D-06 8.76D-07 878.1
Total DFT energy = -551.617623241152
One electron energy = -1889.651991429205
Coulomb energy = 836.438931324504
Exchange-Corr. energy = -71.666353804976
Nuclear repulsion energy = 573.261790668525
Numeric. integr. density = 78.000036877505
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056991D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264035D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397064 10 O s 219 0.251109 9 O s
252 0.245063 10 O s 190 0.228803 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226771D+00
MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.391316 1 O s 64 0.262150 3 O s
10 0.235118 1 O s 35 0.233211 2 C s
68 0.153845 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174915D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403721 9 O s 248 -0.307877 10 O s
223 0.298108 9 O s 252 -0.200930 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138811D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395684 3 O s 6 -0.329146 1 O s
68 0.271441 3 O s 10 -0.213772 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053121D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419199 11 N s 281 0.227386 11 N s
151 0.223482 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240780D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304962 5 C s 93 0.265736 4 C s
277 -0.174138 11 N s
Vector 17 Occ=2.000000D+00 E=-8.334713D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288650 6 C s 93 0.263551 4 C s
190 -0.161994 8 C s 277 0.162104 11 N s
Vector 18 Occ=2.000000D+00 E=-7.586982D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298271 5 C s 190 -0.203222 8 C s
93 -0.167403 4 C s 35 -0.163798 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216254D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259239 10 O px 190 -0.191643 8 C s
245 0.174434 10 O px 253 0.164861 10 O px
155 0.155432 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957331D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285137 1 O py 35 0.249651 2 C s
4 0.191823 1 O py 12 0.175787 1 O py
Vector 21 Occ=2.000000D+00 E=-6.436396D-01
MO Center= 6.4D-01, -2.3D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155183 8 C s
Vector 22 Occ=2.000000D+00 E=-6.232806D-01
MO Center= 1.4D+00, 5.7D-02, -4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168913 11 N pz 362 0.162427 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028303D-01
MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.182254 11 N px 152 0.168091 6 C px
Vector 24 Occ=2.000000D+00 E=-5.914538D-01
MO Center= -3.3D-01, 3.5D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.175644 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773753D-01
MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202614 9 O px 101 0.156098 4 C s
224 0.151430 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534347D-01
MO Center= 4.5D-01, -7.1D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177035 10 O pz 191 0.172155 8 C px
Vector 27 Occ=2.000000D+00 E=-5.422690D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.246462 4 C s 9 -0.186574 1 O pz
66 0.158397 3 O py 43 -0.153333 2 C s
159 -0.153776 6 C s
Vector 28 Occ=2.000000D+00 E=-5.316944D-01
MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.224632 4 C s 159 -0.176567 6 C s
36 -0.162488 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221666D-01
MO Center= -2.9D-01, 5.6D-01, 5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171484 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940150D-01
MO Center= -4.1D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.177485 5 C s 159 0.160008 6 C s
Vector 31 Occ=2.000000D+00 E=-4.792986D-01
MO Center= -1.5D-01, -2.8D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.246569 6 C s 130 0.235601 5 C s
198 -0.214030 8 C s 250 0.178017 10 O py
Vector 32 Occ=2.000000D+00 E=-4.631749D-01
MO Center= 2.6D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.174241 8 C s
Vector 33 Occ=2.000000D+00 E=-4.483353D-01
MO Center= -1.4D-01, 5.5D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.220045 5 C px 94 0.208847 4 C px
127 -0.181175 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302457D-01
MO Center= -7.6D-01, 6.8D-01, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203570 1 O pz 13 0.164156 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176309D-01
MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.355603 4 C s 159 -0.333290 6 C s
222 -0.249640 9 O pz 251 0.228200 10 O pz
226 -0.225046 9 O pz 255 0.214285 10 O pz
130 -0.204685 5 C s 218 -0.167073 9 O pz
155 -0.155003 6 C s 247 0.152454 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.002033D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.200521 11 N pz 221 0.196069 9 O py
284 0.194958 11 N pz 225 0.189024 9 O py
283 0.162349 11 N py 279 0.152068 11 N py
281 -0.152374 11 N s
Vector 37 Occ=2.000000D+00 E=-3.881723D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.286726 3 O px 7 -0.260320 1 O px
11 -0.255138 1 O px 69 0.251391 3 O px
61 0.191648 3 O px 3 -0.175087 1 O px
Vector 38 Occ=2.000000D+00 E=-3.622694D-01
MO Center= 8.8D-01, -6.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222392 9 O py 225 0.220059 9 O py
281 0.183208 11 N s 155 0.170765 6 C s
279 -0.162723 11 N py 283 -0.163322 11 N py
280 -0.160617 11 N pz 284 -0.159017 11 N pz
217 0.151917 9 O py
Vector 39 Occ=2.000000D+00 E=-3.474781D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.445842 4 C s 67 -0.342904 3 O pz
71 -0.316227 3 O pz 159 -0.281252 6 C s
63 -0.233091 3 O pz 43 -0.200229 2 C s
Vector 40 Occ=0.000000D+00 E=-2.269504D-02
MO Center= 3.3D+00, 4.4D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.860472 2 C s 159 1.756778 6 C s
160 1.389306 6 C px 364 -1.188010 18 H s
130 1.134202 5 C s 374 -1.049062 19 H s
198 0.861367 8 C s 344 -0.779172 16 H s
334 -0.704373 15 H s 101 -0.676508 4 C s
Vector 41 Occ=0.000000D+00 E=-3.301107D-03
MO Center= 8.8D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.500972 4 C s 344 -2.290371 16 H s
198 2.180780 8 C s 314 -1.659528 13 H s
159 -1.408939 6 C s 364 1.219562 18 H s
178 1.142963 7 H s 133 -0.849755 5 C pz
161 0.825096 6 C py 162 -0.597528 6 C pz
Vector 42 Occ=0.000000D+00 E= 5.882261D-03
MO Center= 1.5D+00, 8.6D-02, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.473853 8 C s 334 2.362080 15 H s
161 1.793781 6 C py 130 -1.764409 5 C s
354 -1.453907 17 H s 131 -1.407979 5 C px
133 -1.403993 5 C pz 43 -1.392317 2 C s
159 -1.390569 6 C s 344 -1.305373 16 H s
Vector 43 Occ=0.000000D+00 E= 8.002272D-03
MO Center= 6.6D-01, 1.6D-01, -3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.145870 8 C s 178 2.912035 7 H s
374 -1.919549 19 H s 43 -1.855254 2 C s
162 -1.627789 6 C pz 130 1.316906 5 C s
200 -1.230657 8 C py 324 1.137072 14 H s
159 0.990973 6 C s 314 0.972477 13 H s
Vector 44 Occ=0.000000D+00 E= 1.941538D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.139865 4 C s 354 2.084330 17 H s
314 -1.857448 13 H s 198 -1.272565 8 C s
159 -1.185060 6 C s 199 -1.011925 8 C px
103 0.798232 4 C py 324 -0.779831 14 H s
43 0.721805 2 C s 131 0.722039 5 C px
Vector 45 Occ=0.000000D+00 E= 3.243340D-02
MO Center= -4.8D-01, 5.7D-02, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.380322 6 C s 101 -7.032227 4 C s
130 5.700614 5 C s 198 -5.560619 8 C s
324 3.869546 14 H s 344 -3.124855 16 H s
103 2.931887 4 C py 314 -2.882223 13 H s
374 2.352638 19 H s 131 -2.304338 5 C px
Vector 46 Occ=0.000000D+00 E= 3.329240D-02
MO Center= 1.1D+00, 2.6D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.160497 4 C s 159 -4.577576 6 C s
178 4.021682 7 H s 160 3.432246 6 C px
344 2.902414 16 H s 314 -2.770151 13 H s
364 -2.209883 18 H s 43 -2.068685 2 C s
133 2.029638 5 C pz 161 -1.585431 6 C py
Vector 47 Occ=0.000000D+00 E= 3.622377D-02
MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.792911 4 C s 198 -5.498959 8 C s
43 -3.808226 2 C s 314 3.453989 13 H s
334 3.230773 15 H s 324 -2.778221 14 H s
130 2.591354 5 C s 103 -2.564699 4 C py
344 -2.577077 16 H s 354 2.342330 17 H s
Vector 48 Occ=0.000000D+00 E= 4.705001D-02
MO Center= -9.2D-02, -3.1D-02, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.531315 2 C s 198 6.078601 8 C s
130 -5.453224 5 C s 101 -4.925041 4 C s
334 4.795370 15 H s 324 4.584054 14 H s
103 3.243930 4 C py 344 -3.062368 16 H s
304 -3.047009 12 H s 161 2.823113 6 C py
Vector 49 Occ=0.000000D+00 E= 4.951882D-02
MO Center= -6.8D-01, 5.5D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.024729 4 C s 178 -4.175094 7 H s
131 3.261904 5 C px 344 -3.151440 16 H s
162 3.130306 6 C pz 132 -3.017902 5 C py
334 2.784178 15 H s 102 1.962971 4 C px
133 -1.645181 5 C pz 200 -1.601353 8 C py
Vector 50 Occ=0.000000D+00 E= 5.502720D-02
MO Center= -2.3D-01, 5.3D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.411285 2 C s 198 -3.837361 8 C s
285 3.404496 11 N s 334 3.066265 15 H s
160 -2.925684 6 C px 178 -2.669024 7 H s
200 -2.432854 8 C py 131 2.350479 5 C px
161 -2.202759 6 C py 132 -2.167456 5 C py
Vector 51 Occ=0.000000D+00 E= 6.717083D-02
MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.320944 8 C s 43 -5.722470 2 C s
178 -4.456190 7 H s 159 -3.838478 6 C s
101 3.731322 4 C s 314 -3.442090 13 H s
161 3.410531 6 C py 130 -3.390742 5 C s
334 3.119014 15 H s 364 3.134084 18 H s
Vector 52 Occ=0.000000D+00 E= 7.897956D-02
MO Center= 6.7D-01, -1.8D-01, -3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.530660 11 N s 101 -5.310591 4 C s
131 -3.926877 5 C px 160 -3.485101 6 C px
178 3.106462 7 H s 198 -2.839958 8 C s
324 -2.853164 14 H s 374 2.145557 19 H s
200 -2.023070 8 C py 130 -1.955026 5 C s
Vector 53 Occ=0.000000D+00 E= 8.280148D-02
MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.142972 4 C s 43 -11.060986 2 C s
130 4.132842 5 C s 46 3.522816 2 C pz
104 3.306246 4 C pz 162 3.311938 6 C pz
200 -3.196578 8 C py 160 -3.144201 6 C px
45 3.112829 2 C py 285 2.653953 11 N s
Vector 54 Occ=0.000000D+00 E= 9.063640D-02
MO Center= 5.9D-02, -1.4D-01, -5.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.616618 4 C s 159 -8.379925 6 C s
43 -7.744844 2 C s 160 -7.454350 6 C px
285 6.279804 11 N s 324 3.894987 14 H s
178 3.768384 7 H s 130 -2.995425 5 C s
314 -2.792723 13 H s 46 2.764019 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.482814D-02
MO Center= 1.4D-01, -2.5D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.913037 8 C s 43 9.283669 2 C s
130 -8.092588 5 C s 161 7.888386 6 C py
101 -6.998635 4 C s 104 -5.392852 4 C pz
200 3.710119 8 C py 159 -3.257587 6 C s
199 3.079714 8 C px 324 -2.853284 14 H s
Vector 56 Occ=0.000000D+00 E= 9.935490D-02
MO Center= -5.0D-02, 2.7D-01, 2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.371913 4 C s 159 -6.350446 6 C s
43 4.285114 2 C s 161 -3.748036 6 C py
130 -3.696518 5 C s 102 3.114796 4 C px
131 3.085940 5 C px 200 2.732880 8 C py
72 -2.708369 3 O s 160 1.786592 6 C px
Vector 57 Occ=0.000000D+00 E= 1.041939D-01
MO Center= -5.3D-01, 1.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.272533 4 C s 159 -9.259562 6 C s
131 8.061321 5 C px 162 5.448592 6 C pz
102 4.529343 4 C px 201 -3.615705 8 C pz
43 -3.568621 2 C s 161 -3.531412 6 C py
46 3.127112 2 C pz 178 -2.564528 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096844D-01
MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.490439 6 C s 130 15.632839 5 C s
198 -14.511941 8 C s 101 -11.978157 4 C s
160 7.932041 6 C px 285 -7.263581 11 N s
162 -5.549506 6 C pz 199 -5.086896 8 C px
102 -4.786310 4 C px 200 -4.292706 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184961D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.022286 8 C s 43 10.643846 2 C s
161 4.515694 6 C py 314 -4.225785 13 H s
132 3.919937 5 C py 101 -3.895766 4 C s
133 -3.655187 5 C pz 334 -3.667483 15 H s
344 -3.634033 16 H s 200 3.239623 8 C py
Vector 60 Occ=0.000000D+00 E= 1.234101D-01
MO Center= 8.7D-01, 3.2D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.440180 4 C s 159 -16.224704 6 C s
131 8.689500 5 C px 178 7.589371 7 H s
130 -7.157483 5 C s 43 -5.200262 2 C s
162 -3.503511 6 C pz 102 3.451066 4 C px
304 2.561430 12 H s 133 2.439987 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.305727D-01
MO Center= 5.4D-01, 4.3D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.206936 2 C s 198 -17.151923 8 C s
104 -8.587012 4 C pz 161 -8.057555 6 C py
131 7.200650 5 C px 159 7.235766 6 C s
101 -5.615126 4 C s 178 -5.636877 7 H s
130 5.006868 5 C s 133 5.003891 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355981D-01
MO Center= -6.4D-01, 9.1D-01, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.269171 8 C s 130 -8.193957 5 C s
178 6.673136 7 H s 132 5.618853 5 C py
159 -5.627012 6 C s 101 -5.411712 4 C s
161 5.363136 6 C py 334 -4.825282 15 H s
43 4.296033 2 C s 102 4.268482 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398756D-01
MO Center= 6.3D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.347999 8 C s 159 24.866745 6 C s
130 18.997608 5 C s 101 -17.600320 4 C s
161 -10.827917 6 C py 162 -9.419221 6 C pz
131 -8.330845 5 C px 285 -7.224466 11 N s
133 6.874462 5 C pz 199 -6.831736 8 C px
Vector 64 Occ=0.000000D+00 E= 1.439214D-01
MO Center= 3.1D-02, 1.7D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.587983 8 C s 101 21.028881 4 C s
159 -18.263851 6 C s 43 -16.404863 2 C s
130 -11.479768 5 C s 161 8.036588 6 C py
46 6.637737 2 C pz 200 6.615379 8 C py
104 5.474003 4 C pz 344 5.368815 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475252D-01
MO Center= -4.5D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.439768 14 H s 103 8.044351 4 C py
101 -7.881322 4 C s 130 -5.651461 5 C s
314 -4.569746 13 H s 43 4.324330 2 C s
199 4.195885 8 C px 344 3.768730 16 H s
162 -3.307144 6 C pz 334 -3.070979 15 H s
Vector 66 Occ=0.000000D+00 E= 1.512991D-01
MO Center= 1.1D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.456760 4 C s 43 -7.963911 2 C s
178 -7.918210 7 H s 162 7.695140 6 C pz
132 -6.583580 5 C py 103 6.267518 4 C py
160 6.088495 6 C px 285 -5.547715 11 N s
133 -5.117097 5 C pz 324 4.894084 14 H s
Vector 67 Occ=0.000000D+00 E= 1.616441D-01
MO Center= 4.4D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.439120 4 C s 198 8.065628 8 C s
344 7.664413 16 H s 324 -7.042972 14 H s
132 6.907429 5 C py 159 -5.698877 6 C s
133 5.354633 5 C pz 160 5.273655 6 C px
334 -5.080603 15 H s 103 -3.956620 4 C py
Vector 68 Occ=0.000000D+00 E= 1.652808D-01
MO Center= -1.3D-01, 4.1D-01, -2.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.706880 2 C s 198 -16.009276 8 C s
102 12.229848 4 C px 161 -9.142571 6 C py
160 8.419955 6 C px 159 -7.692640 6 C s
131 7.104876 5 C px 46 -6.980531 2 C pz
133 5.846991 5 C pz 104 -5.367886 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.682532D-01
MO Center= 1.3D+00, -4.5D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.213808 4 C s 159 -19.322347 6 C s
43 -14.800047 2 C s 131 8.006781 5 C px
102 6.218750 4 C px 161 -6.138278 6 C py
198 -5.627115 8 C s 104 4.621985 4 C pz
133 4.498968 5 C pz 132 -3.687322 5 C py
Vector 70 Occ=0.000000D+00 E= 1.738982D-01
MO Center= 1.5D-01, 8.5D-01, 8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.438775 2 C s 130 -23.964075 5 C s
159 -20.372843 6 C s 198 14.827759 8 C s
131 8.793343 5 C px 102 8.439529 4 C px
334 6.804659 15 H s 132 -6.144179 5 C py
46 -5.463240 2 C pz 324 5.442631 14 H s
Vector 71 Occ=0.000000D+00 E= 1.811070D-01
MO Center= 9.6D-01, 1.6D-01, -7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.842083 4 C s 43 -19.054138 2 C s
159 -13.511616 6 C s 132 -9.606613 5 C py
104 8.141708 4 C pz 103 7.164068 4 C py
162 5.829794 6 C pz 131 5.723281 5 C px
334 5.111807 15 H s 46 4.470309 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985281D-01
MO Center= 1.8D+00, 6.6D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.428266 4 C s 159 -25.138050 6 C s
131 14.140416 5 C px 130 -11.208494 5 C s
102 9.694975 4 C px 198 6.256810 8 C s
178 5.926349 7 H s 133 3.835847 5 C pz
334 -3.593062 15 H s 132 -3.352255 5 C py
Vector 73 Occ=0.000000D+00 E= 2.029190D-01
MO Center= 1.1D+00, 4.4D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.545090 4 C s 159 -33.031345 6 C s
198 19.845269 8 C s 130 -18.128904 5 C s
131 15.363378 5 C px 162 12.250066 6 C pz
43 -9.428549 2 C s 102 8.931614 4 C px
285 6.984368 11 N s 178 -6.593622 7 H s
Vector 74 Occ=0.000000D+00 E= 2.131181D-01
MO Center= 1.1D+00, 9.3D-03, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.710299 4 C s 43 -28.014897 2 C s
198 -26.919815 8 C s 130 12.479111 5 C s
161 -10.286249 6 C py 132 -10.214061 5 C py
162 9.117406 6 C pz 285 8.931346 11 N s
104 8.496358 4 C pz 131 8.059483 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186512D-01
MO Center= 9.9D-01, -2.2D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.266465 8 C s 101 13.642367 4 C s
285 -9.182738 11 N s 160 7.657398 6 C px
162 7.253436 6 C pz 178 -7.234821 7 H s
43 -6.462840 2 C s 155 6.205958 6 C s
200 5.233785 8 C py 159 -4.731144 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265348D-01
MO Center= 3.6D-01, 8.4D-02, 3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.135230 2 C s 198 -6.899850 8 C s
161 -6.583382 6 C py 159 -5.533187 6 C s
101 4.800790 4 C s 162 -4.555485 6 C pz
14 -4.103336 1 O s 199 -4.021910 8 C px
304 -3.999750 12 H s 102 3.927416 4 C px
Vector 77 Occ=0.000000D+00 E= 2.335878D-01
MO Center= -3.0D-01, -6.6D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.529366 8 C s 130 -10.731686 5 C s
159 -9.077222 6 C s 161 7.487117 6 C py
43 5.386194 2 C s 133 -4.661590 5 C pz
194 -3.682253 8 C s 160 3.424809 6 C px
200 3.174455 8 C py 126 2.602353 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420981D-01
MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.657707 4 C s 43 13.897071 2 C s
198 10.546218 8 C s 104 -8.293555 4 C pz
130 -8.311588 5 C s 132 7.074995 5 C py
133 6.098552 5 C pz 334 -4.601734 15 H s
343 3.832345 16 H s 344 3.757729 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453374D-01
MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.039089 2 C s 101 -11.207745 4 C s
159 5.411630 6 C s 39 5.229861 2 C s
285 5.010190 11 N s 198 -4.921868 8 C s
14 -4.606544 1 O s 194 -4.584979 8 C s
46 -3.055968 2 C pz 227 2.914282 9 O s
Vector 80 Occ=0.000000D+00 E= 2.548380D-01
MO Center= -4.5D-01, 3.1D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -13.820149 8 C s 43 13.391448 2 C s
161 -8.527900 6 C py 101 -5.508153 4 C s
285 5.235859 11 N s 103 -4.507748 4 C py
133 4.469016 5 C pz 104 -4.280040 4 C pz
131 4.266538 5 C px 46 -3.805039 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.625756D-01
MO Center= 7.4D-02, 1.0D+00, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.115124 2 C s 101 -14.782479 4 C s
130 -10.226401 5 C s 131 9.735764 5 C px
104 -9.421832 4 C pz 46 -7.672635 2 C pz
344 -6.631749 16 H s 102 6.133699 4 C px
14 -5.925125 1 O s 44 5.876973 2 C px
Vector 82 Occ=0.000000D+00 E= 2.656499D-01
MO Center= 2.7D-01, 4.2D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.177971 6 C s 130 14.422139 5 C s
101 -12.065973 4 C s 198 -10.576223 8 C s
285 -9.297541 11 N s 103 7.752085 4 C py
126 -5.437385 5 C s 132 -5.337161 5 C py
102 -4.838061 4 C px 178 -4.852027 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728458D-01
MO Center= 9.4D-01, -7.7D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.473029 6 C s 285 -9.953733 11 N s
101 -9.289050 4 C s 178 -6.165792 7 H s
160 5.817683 6 C px 131 -5.677329 5 C px
130 5.614121 5 C s 198 4.623976 8 C s
133 -4.256634 5 C pz 132 -3.887053 5 C py
Vector 84 Occ=0.000000D+00 E= 2.827667D-01
MO Center= 2.6D-01, -6.5D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.143363 4 C s 159 -25.792832 6 C s
43 -19.442471 2 C s 198 16.067262 8 C s
130 -11.357593 5 C s 162 8.974037 6 C pz
104 8.779928 4 C pz 161 8.602614 6 C py
285 6.991163 11 N s 131 6.531068 5 C px
Vector 85 Occ=0.000000D+00 E= 2.909626D-01
MO Center= 3.3D-01, -2.5D-01, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.164643 8 C s 159 -24.285867 6 C s
101 19.281668 4 C s 130 -19.350148 5 C s
285 13.973722 11 N s 162 12.281176 6 C pz
160 -10.035154 6 C px 43 -8.411289 2 C s
161 8.089938 6 C py 178 -7.648441 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948831D-01
MO Center= -3.3D-01, 6.9D-02, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.121206 4 C s 159 -34.219358 6 C s
198 22.144515 8 C s 130 -18.072695 5 C s
43 -12.242831 2 C s 131 6.851936 5 C px
285 6.669513 11 N s 200 6.206550 8 C py
102 5.678685 4 C px 104 4.583322 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.013686D-01
MO Center= -2.2D-01, -4.4D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.376529 4 C s 43 -13.096948 2 C s
160 -8.079868 6 C px 285 7.514788 11 N s
103 7.444323 4 C py 159 -6.187222 6 C s
324 6.014329 14 H s 132 -5.834685 5 C py
198 -5.709861 8 C s 162 5.435107 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.076057D-01
MO Center= 4.4D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.127682 11 N s 198 -4.822791 8 C s
131 -4.318380 5 C px 200 -4.280859 8 C py
353 -3.808869 17 H s 101 -3.593168 4 C s
103 -3.322543 4 C py 363 -3.282106 18 H s
43 3.182531 2 C s 159 3.070022 6 C s
Vector 89 Occ=0.000000D+00 E= 3.111905D-01
MO Center= -2.6D-01, -6.3D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.167522 4 C s 159 -11.960986 6 C s
198 10.785540 8 C s 160 6.538027 6 C px
43 -6.260146 2 C s 285 -6.018811 11 N s
161 5.964011 6 C py 103 -5.862590 4 C py
130 -5.124847 5 C s 303 4.981062 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159159D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.254353 4 C s 159 -8.572720 6 C s
43 -8.313527 2 C s 160 7.270517 6 C px
198 4.747151 8 C s 130 -4.375756 5 C s
14 3.758915 1 O s 324 -3.612890 14 H s
304 3.551145 12 H s 39 -3.523113 2 C s
Vector 91 Occ=0.000000D+00 E= 3.229941D-01
MO Center= -2.1D-01, -4.7D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.057151 4 C s 162 8.686081 6 C pz
198 -7.463164 8 C s 159 -6.944169 6 C s
43 -6.537726 2 C s 324 -4.569670 14 H s
161 -4.459507 6 C py 178 -4.307190 7 H s
256 4.122943 10 O s 103 -3.752779 4 C py
Vector 92 Occ=0.000000D+00 E= 3.283999D-01
MO Center= -3.5D-01, 2.6D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.499691 4 C s 43 -23.328701 2 C s
159 -14.596633 6 C s 162 9.669544 6 C pz
160 -8.631848 6 C px 198 7.923088 8 C s
303 7.186620 12 H s 131 5.848121 5 C px
104 4.975079 4 C pz 14 -4.638915 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319197D-01
MO Center= -1.2D-01, 1.1D+00, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.850110 4 C s 43 -12.014451 2 C s
159 -6.054899 6 C s 162 -5.740537 6 C pz
178 5.385188 7 H s 130 5.155645 5 C s
256 -4.860697 10 O s 103 -4.716012 4 C py
39 -4.415453 2 C s 45 3.927145 2 C py
Vector 94 Occ=0.000000D+00 E= 3.410338D-01
MO Center= -8.0D-01, -5.9D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.327143 8 C s 103 8.505922 4 C py
161 8.499634 6 C py 43 -8.450687 2 C s
102 -6.724672 4 C px 314 -6.723781 13 H s
101 -4.513722 4 C s 160 -4.338934 6 C px
201 4.289275 8 C pz 131 -4.203242 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422979D-01
MO Center= -7.5D-01, -1.7D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.675833 4 C s 159 -18.333075 6 C s
198 17.145773 8 C s 130 -9.334226 5 C s
160 7.787798 6 C px 285 -7.005631 11 N s
161 5.229761 6 C py 102 4.503124 4 C px
256 -3.909954 10 O s 162 3.641549 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.566413D-01
MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.214935 11 N s 43 7.678140 2 C s
178 6.100736 7 H s 162 -5.760600 6 C pz
46 -5.452311 2 C pz 101 5.409707 4 C s
131 5.172205 5 C px 102 5.145406 4 C px
160 -5.083515 6 C px 227 -4.412506 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656044D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.349434 2 C s 285 12.750738 11 N s
101 -12.183058 4 C s 160 -5.434183 6 C px
130 -5.295354 5 C s 104 -4.934372 4 C pz
103 4.255904 4 C py 303 3.622817 12 H s
353 -3.418829 17 H s 178 -3.329868 7 H s
Vector 98 Occ=0.000000D+00 E= 3.773184D-01
MO Center= -7.3D-02, 8.4D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.647313 5 C s 198 -26.423726 8 C s
159 23.311523 6 C s 43 -18.623049 2 C s
101 17.007087 4 C s 161 -9.287542 6 C py
285 -8.482042 11 N s 178 -6.704313 7 H s
46 6.462688 2 C pz 177 -6.369013 7 H s
Vector 99 Occ=0.000000D+00 E= 3.842321D-01
MO Center= -3.7D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.264040 2 C s 130 -14.258484 5 C s
159 -13.268133 6 C s 72 -7.054971 3 O s
198 6.894356 8 C s 102 6.024669 4 C px
131 5.476039 5 C px 46 -4.941211 2 C pz
324 4.508394 14 H s 285 -4.383650 11 N s
Vector 100 Occ=0.000000D+00 E= 3.937955D-01
MO Center= 6.4D-01, -6.1D-01, -8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.861402 4 C s 159 -25.254940 6 C s
256 14.661663 10 O s 198 -13.743004 8 C s
131 12.506546 5 C px 102 10.392856 4 C px
285 10.266067 11 N s 162 9.108675 6 C pz
132 -8.135661 5 C py 130 -7.436035 5 C s
Vector 101 Occ=0.000000D+00 E= 4.035182D-01
MO Center= -5.1D-01, -6.5D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.520008 4 C s 159 -17.116117 6 C s
285 10.595111 11 N s 130 -10.194331 5 C s
162 8.904240 6 C pz 256 8.251382 10 O s
43 -7.916189 2 C s 132 -6.953977 5 C py
131 6.399233 5 C px 103 5.785727 4 C py
Vector 102 Occ=0.000000D+00 E= 4.143741D-01
MO Center= 8.4D-04, -3.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.098736 4 C s 159 -22.006518 6 C s
198 -15.640585 8 C s 285 14.878718 11 N s
131 11.769467 5 C px 102 10.346099 4 C px
14 -9.070102 1 O s 161 -8.861803 6 C py
43 8.812695 2 C s 130 -7.308646 5 C s
Vector 103 Occ=0.000000D+00 E= 4.210724D-01
MO Center= -4.5D-01, -1.8D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.100487 2 C s 101 -22.592017 4 C s
14 -14.764648 1 O s 303 8.737139 12 H s
159 7.860354 6 C s 39 7.610706 2 C s
227 -5.064411 9 O s 285 -4.488480 11 N s
45 -4.451600 2 C py 46 -3.923847 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.352336D-01
MO Center= -2.2D-01, 2.8D-01, 8.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.650428 4 C s 159 -11.911666 6 C s
14 -5.749793 1 O s 102 5.097483 4 C px
130 -4.919970 5 C s 131 4.679379 5 C px
285 4.686203 11 N s 126 -4.615740 5 C s
132 -4.562174 5 C py 256 -2.974617 10 O s
Vector 105 Occ=0.000000D+00 E= 4.503616D-01
MO Center= 1.7D-01, -4.9D-01, -1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.268285 4 C s 285 8.443520 11 N s
256 -5.776065 10 O s 162 5.160416 6 C pz
39 4.877191 2 C s 43 -4.890893 2 C s
160 -4.818240 6 C px 303 -4.596006 12 H s
159 -4.456205 6 C s 198 4.184374 8 C s
Vector 106 Occ=0.000000D+00 E= 4.652067D-01
MO Center= -5.1D-01, 2.5D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.824412 2 C s 198 -8.581949 8 C s
14 -8.091548 1 O s 285 -6.746290 11 N s
39 6.139169 2 C s 103 5.769573 4 C py
101 -5.609843 4 C s 227 5.539955 9 O s
132 -5.311232 5 C py 160 4.751051 6 C px
Vector 107 Occ=0.000000D+00 E= 4.698684D-01
MO Center= -1.8D-01, 3.3D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.352524 8 C s 159 -23.163044 6 C s
130 -20.592433 5 C s 101 12.960165 4 C s
97 10.394039 4 C s 200 8.130962 8 C py
161 7.313702 6 C py 227 -6.483862 9 O s
43 5.880883 2 C s 131 5.710936 5 C px
Vector 108 Occ=0.000000D+00 E= 4.765217D-01
MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.375531 8 C s 256 -6.009626 10 O s
194 5.520216 8 C s 155 4.745844 6 C s
126 4.702007 5 C s 200 3.906586 8 C py
161 3.857084 6 C py 285 -3.756472 11 N s
227 -3.711634 9 O s 353 3.519631 17 H s
Vector 109 Occ=0.000000D+00 E= 4.959471D-01
MO Center= -8.0D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.536069 3 O s 39 -5.411329 2 C s
43 -5.045851 2 C s 101 -4.712689 4 C s
155 4.549932 6 C s 133 -4.517537 5 C pz
103 4.375362 4 C py 41 -3.434091 2 C py
194 -3.423977 8 C s 344 -3.403234 16 H s
Vector 110 Occ=0.000000D+00 E= 5.043654D-01
MO Center= -2.1D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.977507 2 C s 155 9.159188 6 C s
194 -7.202313 8 C s 133 -5.709728 5 C pz
39 5.498059 2 C s 14 -5.058732 1 O s
344 -4.295768 16 H s 72 -4.108792 3 O s
131 3.701025 5 C px 162 3.448463 6 C pz
center of mass
--------------
x = -0.04408234 y = -0.02514214 z = 0.03939664
moments of inertia (a.u.)
------------------
1478.265657511482 512.285575107416 420.196904788043
512.285575107416 1521.291913015242 -315.441048492746
420.196904788043 -315.441048492746 2184.503597013004
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.097655 -0.228251 -0.228251 2.554157
1 0 1 0 0.120374 -0.487995 -0.487995 1.096363
1 0 0 1 -1.020476 -0.188641 -0.188641 -0.643194
2 2 0 0 -40.036409 -326.322245 -326.322245 612.608080
2 1 1 0 3.645140 131.588174 131.588174 -259.531209
2 1 0 1 5.522078 108.788158 108.788158 -212.054238
2 0 2 0 -54.008328 -305.759776 -305.759776 557.511225
2 0 1 1 -6.573897 -78.389102 -78.389102 150.204307
2 0 0 2 -46.784582 -134.767661 -134.767661 222.750741
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.262235 0.246448 2.750335 -0.000102 0.000229 -0.000112
2 C -2.866371 2.354167 1.414960 0.000050 -0.000633 0.000087
3 O -3.084070 4.401918 2.356372 0.000021 0.000312 0.000145
4 C -2.037663 1.999087 -1.313700 -0.000033 0.000014 -0.000176
5 C 0.850711 1.900856 -1.501068 0.000032 -0.000176 -0.000001
6 C 2.134362 -0.191722 0.050499 0.000098 0.000066 -0.000088
7 H 1.657413 0.054739 2.042384 -0.000011 0.000056 0.000066
8 C 1.078270 -2.763732 -0.748949 -0.000341 -0.000120 -0.000036
9 O -0.999805 -3.483501 -0.146365 0.000396 0.000029 -0.000089
10 O 2.577219 -4.115937 -2.215085 -0.000265 0.000097 0.000084
11 N 4.861106 -0.148299 -0.409247 -0.000083 -0.000110 0.000104
12 H -2.814307 -1.247533 1.765951 0.000031 0.000059 -0.000003
13 H -2.702396 3.639585 -2.355128 -0.000033 0.000116 0.000155
14 H -2.880654 0.308806 -2.126484 0.000123 -0.000023 -0.000076
15 H 1.609347 3.701960 -0.841655 -0.000131 0.000080 -0.000019
16 H 1.399910 1.677344 -3.478086 0.000028 -0.000100 0.000043
17 H 4.157976 -3.163617 -2.340998 0.000160 0.000017 0.000004
18 H 5.852300 -0.601605 1.161784 0.000048 0.000120 -0.000011
19 H 5.442091 1.581411 -0.978742 0.000011 -0.000034 -0.000078
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.38 |
----------------------------------------
| WALL | 0.01 | 11.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -551.61762324 -3.4D-06 0.00039 0.00008 0.00276 0.01226 901.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33688 -0.00029
2 Stretch 1 12 0.97599 -0.00004
3 Stretch 2 3 1.19820 0.00034
4 Stretch 2 4 1.52072 0.00010
5 Stretch 4 5 1.53256 -0.00006
6 Stretch 4 13 1.08677 0.00003
7 Stretch 4 14 1.08814 -0.00000
8 Stretch 5 6 1.53680 -0.00010
9 Stretch 5 15 1.09148 0.00002
10 Stretch 5 16 1.09223 -0.00002
11 Stretch 6 7 1.09167 0.00007
12 Stretch 6 8 1.53093 0.00001
13 Stretch 6 11 1.46348 -0.00003
14 Stretch 8 9 1.20666 -0.00039
15 Stretch 8 10 1.32028 -0.00018
16 Stretch 10 17 0.97884 0.00014
17 Stretch 11 18 1.01184 -0.00001
18 Stretch 11 19 1.01151 -0.00001
19 Bend 1 2 3 121.31109 -0.00002
20 Bend 1 2 4 116.35898 0.00005
21 Bend 2 1 12 110.83216 -0.00005
22 Bend 2 4 5 110.68456 0.00002
23 Bend 2 4 13 106.82549 -0.00004
24 Bend 2 4 14 111.01787 0.00003
25 Bend 3 2 4 122.29285 -0.00003
26 Bend 4 5 6 115.51212 0.00008
27 Bend 4 5 15 108.45266 -0.00007
28 Bend 4 5 16 109.33032 -0.00000
29 Bend 5 4 13 108.48750 0.00001
30 Bend 5 4 14 110.81857 -0.00004
31 Bend 5 6 7 109.12188 -0.00002
32 Bend 5 6 8 109.36628 -0.00001
33 Bend 5 6 11 109.61350 0.00000
34 Bend 6 5 15 107.20689 0.00000
35 Bend 6 5 16 108.42738 -0.00004
36 Bend 6 8 9 122.70270 0.00005
37 Bend 6 8 10 115.14440 -0.00001
38 Bend 6 11 18 111.76465 0.00004
39 Bend 6 11 19 111.31000 0.00001
40 Bend 7 6 8 106.77584 0.00002
41 Bend 7 6 11 112.74221 0.00000
42 Bend 8 6 11 109.14393 -0.00000
43 Bend 8 10 17 105.92595 0.00005
44 Bend 9 8 10 122.12270 -0.00004
45 Bend 13 4 14 108.87397 0.00003
46 Bend 15 5 16 107.63298 0.00002
47 Bend 18 11 19 107.56341 -0.00003
48 Torsion 1 2 4 5 -90.36543 -0.00003
49 Torsion 1 2 4 13 151.71180 -0.00002
50 Torsion 1 2 4 14 33.14179 -0.00005
51 Torsion 2 4 5 6 58.35885 -0.00002
52 Torsion 2 4 5 15 -61.95872 -0.00002
53 Torsion 2 4 5 16 -179.05358 -0.00001
54 Torsion 3 2 1 12 -173.27559 0.00000
55 Torsion 3 2 4 5 87.44556 -0.00001
56 Torsion 3 2 4 13 -30.47721 -0.00001
57 Torsion 3 2 4 14 -149.04722 -0.00003
58 Torsion 4 2 1 12 4.55855 0.00002
59 Torsion 4 5 6 7 -59.07720 0.00000
60 Torsion 4 5 6 8 57.38909 0.00002
61 Torsion 4 5 6 11 177.01117 0.00001
62 Torsion 5 6 8 9 -74.41048 -0.00001
63 Torsion 5 6 8 10 103.62796 -0.00000
64 Torsion 5 6 11 18 144.75339 -0.00003
65 Torsion 5 6 11 19 24.45435 -0.00003
66 Torsion 6 5 4 13 175.26153 -0.00005
67 Torsion 6 5 4 14 -65.26318 -0.00004
68 Torsion 6 8 10 17 4.79285 0.00002
69 Torsion 7 6 5 15 61.91641 -0.00003
70 Torsion 7 6 5 16 177.85659 -0.00002
71 Torsion 7 6 8 9 43.53431 -0.00002
72 Torsion 7 6 8 10 -138.42725 -0.00002
73 Torsion 7 6 11 18 22.98782 -0.00001
74 Torsion 7 6 11 19 -97.31121 -0.00002
75 Torsion 8 6 5 15 178.38270 -0.00002
76 Torsion 8 6 5 16 -65.67711 -0.00001
77 Torsion 8 6 11 18 -95.48830 -0.00004
78 Torsion 8 6 11 19 144.21266 -0.00005
79 Torsion 9 8 6 11 165.67865 -0.00001
80 Torsion 9 8 10 17 -177.15614 0.00003
81 Torsion 10 8 6 11 -16.28291 -0.00000
82 Torsion 11 6 5 15 -61.99522 -0.00003
83 Torsion 11 6 5 16 53.94497 -0.00002
84 Torsion 13 4 5 15 54.94396 -0.00006
85 Torsion 13 4 5 16 -62.15090 -0.00005
86 Torsion 14 4 5 15 174.41925 -0.00004
87 Torsion 14 4 5 16 57.32438 -0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19038E-06
Largest S eigenvalue : 6.19038E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.19D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 891.0
Time prior to 1st pass: 891.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176085058 -1.12D+03 4.61D-05 1.19D-04 896.9
d= 0,ls=0.0,diis 2 -551.6176253411 -1.68D-05 1.11D-05 8.89D-06 902.8
d= 0,ls=0.0,diis 3 -551.6176253318 9.25D-09 5.73D-06 1.51D-05 908.7
Total DFT energy = -551.617625331834
One electron energy = -1889.598146586536
Coulomb energy = 836.412554341709
Exchange-Corr. energy = -71.665673596691
Nuclear repulsion energy = 573.233640509685
Numeric. integr. density = 78.000036871816
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056990D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263960D+00
MO Center= 8.1D-01, -1.9D+00, -7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.396780 10 O s 219 0.251517 9 O s
252 0.244912 10 O s 190 0.228839 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226621D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390047 1 O s 64 0.263746 3 O s
10 0.234424 1 O s 35 0.233490 2 C s
68 0.154922 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174952D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403480 9 O s 248 -0.308267 10 O s
223 0.297907 9 O s 252 -0.201142 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138909D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394685 3 O s 6 -0.330635 1 O s
68 0.270796 3 O s 10 -0.214701 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053050D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419172 11 N s 281 0.227347 11 N s
151 0.223473 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240624D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304970 5 C s 93 0.265753 4 C s
277 -0.174052 11 N s
Vector 17 Occ=2.000000D+00 E=-8.334912D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288591 6 C s 93 0.263489 4 C s
190 -0.162172 8 C s 277 0.162081 11 N s
Vector 18 Occ=2.000000D+00 E=-7.587333D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298365 5 C s 190 -0.203355 8 C s
93 -0.167486 4 C s 35 -0.163679 2 C s
Vector 19 Occ=2.000000D+00 E=-7.215506D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259248 10 O px 190 -0.191631 8 C s
245 0.174443 10 O px 253 0.164898 10 O px
155 0.155674 6 C s
Vector 20 Occ=2.000000D+00 E=-6.955658D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284991 1 O py 35 0.250119 2 C s
4 0.191713 1 O py 12 0.175764 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435730D-01
MO Center= 6.4D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155144 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231317D-01
MO Center= 1.4D+00, 5.2D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168368 11 N pz 362 0.162449 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027649D-01
MO Center= 8.8D-01, -3.7D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181671 11 N px 152 0.167720 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915084D-01
MO Center= -3.4D-01, 3.6D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.176546 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772957D-01
MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202228 9 O px 101 0.155773 4 C s
224 0.151044 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534308D-01
MO Center= 4.6D-01, -7.2D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177012 10 O pz 191 0.172437 8 C px
Vector 27 Occ=2.000000D+00 E=-5.422646D-01
MO Center= -7.8D-01, 4.4D-01, 4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.245232 4 C s 9 -0.186010 1 O pz
66 0.159529 3 O py 43 -0.152502 2 C s
159 -0.153107 6 C s
Vector 28 Occ=2.000000D+00 E=-5.317442D-01
MO Center= -5.4D-01, 7.1D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.226864 4 C s 159 -0.178586 6 C s
36 -0.161587 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221917D-01
MO Center= -2.9D-01, 5.5D-01, 6.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.170920 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939349D-01
MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.177120 5 C s 159 0.160600 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793234D-01
MO Center= -1.5D-01, -2.6D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.247601 6 C s 130 0.235722 5 C s
198 -0.214000 8 C s 250 0.177835 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632347D-01
MO Center= 3.1D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.174938 8 C s
Vector 33 Occ=2.000000D+00 E=-4.483295D-01
MO Center= -1.5D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.220655 5 C px 94 0.209496 4 C px
127 -0.181700 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302310D-01
MO Center= -7.6D-01, 6.9D-01, 6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203821 1 O pz 13 0.164398 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176847D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.357044 4 C s 159 -0.335239 6 C s
222 -0.249644 9 O pz 251 0.228946 10 O pz
226 -0.224987 9 O pz 255 0.215029 10 O pz
130 -0.204526 5 C s 218 -0.167078 9 O pz
155 -0.155664 6 C s 247 0.152957 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.000387D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.201709 11 N pz 221 0.196065 9 O py
284 0.195979 11 N pz 225 0.189062 9 O py
283 0.160145 11 N py 281 -0.152407 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882565D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286346 3 O px 7 0.260915 1 O px
11 0.255703 1 O px 69 -0.251026 3 O px
61 -0.191393 3 O px 3 0.175489 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624324D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222445 9 O py 225 0.220090 9 O py
281 0.183836 11 N s 155 0.170332 6 C s
279 -0.161370 11 N py 280 -0.162001 11 N pz
283 -0.161939 11 N py 284 -0.160099 11 N pz
217 0.151952 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476383D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444792 4 C s 67 -0.342821 3 O pz
71 -0.316092 3 O pz 159 -0.281464 6 C s
63 -0.233034 3 O pz 43 -0.200007 2 C s
Vector 40 Occ=0.000000D+00 E=-2.268390D-02
MO Center= 3.3D+00, 4.4D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.861796 2 C s 159 1.758924 6 C s
160 1.388152 6 C px 364 -1.187853 18 H s
130 1.130852 5 C s 374 -1.048691 19 H s
198 0.861357 8 C s 344 -0.776500 16 H s
334 -0.704670 15 H s 101 -0.677527 4 C s
Vector 41 Occ=0.000000D+00 E=-3.283280D-03
MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.491384 4 C s 344 -2.286327 16 H s
198 2.200271 8 C s 314 -1.668581 13 H s
159 -1.407421 6 C s 364 1.218059 18 H s
178 1.134804 7 H s 133 -0.848132 5 C pz
161 0.832174 6 C py 103 0.598328 4 C py
Vector 42 Occ=0.000000D+00 E= 5.837325D-03
MO Center= 1.5D+00, 7.9D-02, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.484157 8 C s 334 2.357287 15 H s
161 1.795330 6 C py 130 -1.757115 5 C s
354 -1.445778 17 H s 131 -1.408378 5 C px
133 -1.408773 5 C pz 159 -1.387565 6 C s
43 -1.370607 2 C s 344 -1.314772 16 H s
Vector 43 Occ=0.000000D+00 E= 8.033394D-03
MO Center= 6.7D-01, 1.6D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.086183 8 C s 178 2.926703 7 H s
374 -1.914548 19 H s 43 -1.872521 2 C s
162 -1.633316 6 C pz 130 1.289141 5 C s
200 -1.220255 8 C py 324 1.122765 14 H s
159 0.969715 6 C s 314 0.974426 13 H s
Vector 44 Occ=0.000000D+00 E= 1.939339D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.134167 4 C s 354 2.081820 17 H s
314 -1.860254 13 H s 198 -1.251944 8 C s
159 -1.199694 6 C s 199 -1.007344 8 C px
103 0.800451 4 C py 324 -0.777240 14 H s
43 0.740892 2 C s 131 0.731169 5 C px
Vector 45 Occ=0.000000D+00 E= 3.240524D-02
MO Center= -4.7D-01, 6.6D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.284029 6 C s 101 -6.852500 4 C s
130 5.646438 5 C s 198 -5.582894 8 C s
324 3.868488 14 H s 344 -3.030755 16 H s
103 2.963705 4 C py 314 -2.971560 13 H s
374 2.340675 19 H s 131 -2.262204 5 C px
Vector 46 Occ=0.000000D+00 E= 3.327569D-02
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.322720 4 C s 159 -4.790498 6 C s
178 4.048237 7 H s 160 3.469523 6 C px
344 2.974382 16 H s 314 -2.693975 13 H s
364 -2.172558 18 H s 133 2.069802 5 C pz
43 -1.989389 2 C s 130 -1.669101 5 C s
Vector 47 Occ=0.000000D+00 E= 3.623177D-02
MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.786174 4 C s 198 -5.481215 8 C s
43 -3.824074 2 C s 314 3.430082 13 H s
334 3.256506 15 H s 324 -2.754949 14 H s
130 2.599419 5 C s 344 -2.598394 16 H s
103 -2.537697 4 C py 354 2.351491 17 H s
Vector 48 Occ=0.000000D+00 E= 4.710532D-02
MO Center= -1.1D-01, -5.2D-02, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.557179 2 C s 198 6.126567 8 C s
130 -5.460540 5 C s 101 -5.017763 4 C s
334 4.735249 15 H s 324 4.570320 14 H s
103 3.208946 4 C py 304 -3.072508 12 H s
344 -3.049568 16 H s 161 2.844009 6 C py
Vector 49 Occ=0.000000D+00 E= 4.949639D-02
MO Center= -6.7D-01, 5.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.932963 4 C s 178 -4.191370 7 H s
131 3.241336 5 C px 344 -3.184193 16 H s
162 3.141580 6 C pz 132 -3.040165 5 C py
334 2.838050 15 H s 102 1.954429 4 C px
133 -1.675157 5 C pz 200 -1.580871 8 C py
Vector 50 Occ=0.000000D+00 E= 5.500164D-02
MO Center= -2.3D-01, 5.4D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.429240 2 C s 198 -3.768629 8 C s
285 3.388680 11 N s 334 3.100130 15 H s
160 -2.915009 6 C px 178 -2.680832 7 H s
200 -2.416196 8 C py 131 2.332161 5 C px
132 -2.179348 5 C py 161 -2.166820 6 C py
Vector 51 Occ=0.000000D+00 E= 6.716630D-02
MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.414065 8 C s 43 -5.697984 2 C s
178 -4.454911 7 H s 159 -3.852963 6 C s
101 3.694375 4 C s 314 -3.478550 13 H s
161 3.450148 6 C py 130 -3.410094 5 C s
334 3.149109 15 H s 364 3.135703 18 H s
Vector 52 Occ=0.000000D+00 E= 7.895569D-02
MO Center= 6.7D-01, -1.8D-01, -2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.528812 11 N s 101 -5.327683 4 C s
131 -3.940917 5 C px 160 -3.486984 6 C px
178 3.082433 7 H s 198 -2.860430 8 C s
324 -2.844731 14 H s 374 2.125360 19 H s
200 -2.020187 8 C py 130 -1.942418 5 C s
Vector 53 Occ=0.000000D+00 E= 8.278396D-02
MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.114869 4 C s 43 -11.057798 2 C s
130 4.122603 5 C s 46 3.524469 2 C pz
104 3.305450 4 C pz 162 3.309774 6 C pz
200 -3.189149 8 C py 160 -3.154182 6 C px
45 3.114046 2 C py 285 2.665546 11 N s
Vector 54 Occ=0.000000D+00 E= 9.066324D-02
MO Center= 6.0D-02, -1.4D-01, -4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.653043 4 C s 159 -8.384851 6 C s
43 -7.784960 2 C s 160 -7.471102 6 C px
285 6.309391 11 N s 324 3.911325 14 H s
178 3.788352 7 H s 130 -2.942156 5 C s
198 -2.814910 8 C s 314 -2.780521 13 H s
Vector 55 Occ=0.000000D+00 E= 9.481647D-02
MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.948059 8 C s 43 9.226589 2 C s
130 -8.142156 5 C s 161 7.916204 6 C py
101 -6.882832 4 C s 104 -5.388332 4 C pz
200 3.710831 8 C py 159 -3.359274 6 C s
199 3.103941 8 C px 324 -2.840898 14 H s
Vector 56 Occ=0.000000D+00 E= 9.938452D-02
MO Center= -4.8D-02, 2.7D-01, 2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.376802 6 C s 101 6.326725 4 C s
43 4.316083 2 C s 130 -3.718550 5 C s
161 -3.717376 6 C py 102 3.101082 4 C px
131 3.081306 5 C px 200 2.740436 8 C py
72 -2.705932 3 O s 44 1.779463 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041876D-01
MO Center= -5.3D-01, 1.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.317448 4 C s 159 -9.326811 6 C s
131 8.066173 5 C px 162 5.468612 6 C pz
102 4.541640 4 C px 43 -3.614581 2 C s
201 -3.619474 8 C pz 161 -3.563770 6 C py
46 3.136014 2 C pz 178 -2.564714 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096878D-01
MO Center= 5.8D-01, 2.0D-01, -9.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.500752 6 C s 130 15.606408 5 C s
198 -14.520178 8 C s 101 -11.875699 4 C s
160 7.925459 6 C px 285 -7.274913 11 N s
162 -5.531391 6 C pz 199 -5.083617 8 C px
102 -4.768653 4 C px 200 -4.297173 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184912D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.975317 8 C s 43 10.666307 2 C s
161 4.494359 6 C py 314 -4.236779 13 H s
101 -3.927354 4 C s 132 3.919973 5 C py
334 -3.677117 15 H s 133 -3.638783 5 C pz
344 -3.622705 16 H s 200 3.231425 8 C py
Vector 60 Occ=0.000000D+00 E= 1.234841D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.437579 4 C s 159 -16.232189 6 C s
131 8.714750 5 C px 178 7.578762 7 H s
130 -7.105513 5 C s 43 -5.155338 2 C s
162 -3.485470 6 C pz 102 3.463302 4 C px
304 2.562156 12 H s 133 2.469114 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.305468D-01
MO Center= 5.4D-01, 3.9D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.185745 2 C s 198 -17.213267 8 C s
104 -8.579680 4 C pz 161 -8.078766 6 C py
159 7.321537 6 C s 131 7.162681 5 C px
101 -5.675113 4 C s 178 -5.659797 7 H s
130 5.047229 5 C s 133 5.014466 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355583D-01
MO Center= -6.5D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.203403 8 C s 130 -8.149632 5 C s
178 6.626391 7 H s 132 5.605323 5 C py
159 -5.563075 6 C s 101 -5.473697 4 C s
161 5.344398 6 C py 334 -4.815292 15 H s
43 4.346441 2 C s 102 4.267679 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398494D-01
MO Center= 6.6D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.395838 8 C s 159 24.917548 6 C s
130 18.950107 5 C s 101 -17.570121 4 C s
161 -10.831609 6 C py 162 -9.416215 6 C pz
131 -8.309312 5 C px 285 -7.215239 11 N s
133 6.854459 5 C pz 199 -6.821252 8 C px
Vector 64 Occ=0.000000D+00 E= 1.439141D-01
MO Center= 2.7D-02, 1.7D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.521540 8 C s 101 20.974041 4 C s
159 -18.253299 6 C s 43 -16.405849 2 C s
130 -11.409100 5 C s 161 8.008149 6 C py
46 6.630151 2 C pz 200 6.598949 8 C py
104 5.480942 4 C pz 344 5.368209 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475222D-01
MO Center= -4.5D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.439042 14 H s 103 8.073368 4 C py
101 -7.792201 4 C s 130 -5.643880 5 C s
314 -4.589735 13 H s 43 4.238365 2 C s
199 4.173271 8 C px 344 3.801546 16 H s
162 -3.302696 6 C pz 133 3.043217 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.512780D-01
MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.427359 4 C s 43 -8.006874 2 C s
178 -7.933546 7 H s 162 7.667175 6 C pz
132 -6.552739 5 C py 103 6.228120 4 C py
160 6.157895 6 C px 285 -5.602151 11 N s
133 -5.084886 5 C pz 314 -4.845036 13 H s
Vector 67 Occ=0.000000D+00 E= 1.616529D-01
MO Center= 3.0D-02, 1.9D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.665632 4 C s 198 8.114822 8 C s
344 7.708492 16 H s 324 -7.081846 14 H s
132 6.936207 5 C py 159 -5.840960 6 C s
133 5.393026 5 C pz 160 5.185958 6 C px
334 -5.092277 15 H s 103 -3.986943 4 C py
Vector 68 Occ=0.000000D+00 E= 1.653823D-01
MO Center= -1.5D-01, 4.1D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.811864 2 C s 198 -15.960644 8 C s
102 12.360237 4 C px 161 -9.237957 6 C py
160 8.505257 6 C px 159 -8.064405 6 C s
131 7.253948 5 C px 46 -7.010775 2 C pz
133 5.909809 5 C pz 104 -5.399052 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.682249D-01
MO Center= 1.3D+00, -4.6D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.953588 4 C s 159 -18.892105 6 C s
43 -15.361963 2 C s 131 7.772391 5 C px
161 -6.048762 6 C py 102 5.958084 4 C px
198 -5.613176 8 C s 104 4.740309 4 C pz
133 4.420622 5 C pz 287 3.669482 11 N py
Vector 70 Occ=0.000000D+00 E= 1.740201D-01
MO Center= 1.7D-01, 8.5D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.934461 2 C s 130 -23.955476 5 C s
159 -20.703838 6 C s 198 14.936711 8 C s
131 8.902371 5 C px 102 8.449079 4 C px
334 6.876802 15 H s 132 -6.262642 5 C py
324 5.484579 14 H s 103 5.377169 4 C py
Vector 71 Occ=0.000000D+00 E= 1.812576D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.529863 4 C s 43 -19.239354 2 C s
159 -13.978044 6 C s 132 -9.640749 5 C py
104 8.149711 4 C pz 103 7.135892 4 C py
131 5.943820 5 C px 162 5.955886 6 C pz
334 5.026446 15 H s 46 4.479245 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985381D-01
MO Center= 1.8D+00, 6.5D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.042176 4 C s 159 -25.107358 6 C s
131 14.021563 5 C px 130 -11.273932 5 C s
102 9.627903 4 C px 198 6.506355 8 C s
178 5.957298 7 H s 133 3.839674 5 C pz
334 -3.662813 15 H s 132 -3.207059 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028585D-01
MO Center= 1.2D+00, 4.3D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.885217 4 C s 159 -32.852244 6 C s
198 20.150872 8 C s 130 -18.097770 5 C s
131 15.152537 5 C px 162 12.147479 6 C pz
43 -9.160063 2 C s 102 8.811244 4 C px
285 6.881152 11 N s 178 -6.570748 7 H s
Vector 74 Occ=0.000000D+00 E= 2.131088D-01
MO Center= 1.1D+00, 9.7D-04, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.930763 4 C s 43 -28.040810 2 C s
198 -26.924746 8 C s 130 12.318772 5 C s
132 -10.283193 5 C py 161 -10.226616 6 C py
162 9.044853 6 C pz 285 9.043934 11 N s
104 8.463293 4 C pz 131 8.196876 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186122D-01
MO Center= 1.0D+00, -2.1D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.085400 8 C s 101 13.985575 4 C s
285 -9.110977 11 N s 160 7.581560 6 C px
162 7.388470 6 C pz 178 -7.281429 7 H s
43 -6.942256 2 C s 155 6.238104 6 C s
200 5.168988 8 C py 159 -4.787324 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265474D-01
MO Center= 3.5D-01, 8.8D-02, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.916880 2 C s 198 -6.563467 8 C s
161 -6.523148 6 C py 159 -5.684020 6 C s
101 5.117949 4 C s 162 -4.440675 6 C pz
14 -4.057202 1 O s 199 -3.987863 8 C px
304 -3.982006 12 H s 102 3.939724 4 C px
Vector 77 Occ=0.000000D+00 E= 2.335310D-01
MO Center= -3.0D-01, -6.6D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.579077 8 C s 130 -10.762290 5 C s
159 -9.076155 6 C s 161 7.515634 6 C py
43 5.501694 2 C s 133 -4.642840 5 C pz
194 -3.682561 8 C s 160 3.415914 6 C px
200 3.184505 8 C py 126 2.600711 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420834D-01
MO Center= -1.5D-01, 5.4D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.738084 4 C s 43 14.004705 2 C s
198 10.464481 8 C s 104 -8.340725 4 C pz
130 -8.298881 5 C s 132 7.096576 5 C py
133 6.106837 5 C pz 334 -4.607081 15 H s
343 3.833053 16 H s 344 3.757968 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453308D-01
MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.070649 2 C s 101 -11.200350 4 C s
159 5.433784 6 C s 39 5.223321 2 C s
198 -5.051439 8 C s 285 5.062516 11 N s
14 -4.618371 1 O s 194 -4.563176 8 C s
46 -3.062290 2 C pz 227 2.921181 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549109D-01
MO Center= -4.5D-01, 3.0D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -13.767602 8 C s 43 12.838972 2 C s
161 -8.484449 6 C py 285 5.306872 11 N s
101 -5.110757 4 C s 103 -4.554248 4 C py
133 4.491566 5 C pz 131 4.219664 5 C px
104 -4.095110 4 C pz 46 -3.703612 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.625034D-01
MO Center= 8.5D-02, 1.0D+00, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.057794 2 C s 101 -14.432277 4 C s
130 -10.641412 5 C s 131 9.817943 5 C px
104 -9.359391 4 C pz 46 -7.690835 2 C pz
344 -6.585911 16 H s 102 6.303407 4 C px
14 -5.932613 1 O s 44 5.848693 2 C px
Vector 82 Occ=0.000000D+00 E= 2.655129D-01
MO Center= 2.7D-01, 4.1D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.004329 6 C s 130 13.982946 5 C s
101 -12.368090 4 C s 198 -10.512459 8 C s
285 -9.258564 11 N s 103 7.722699 4 C py
126 -5.418854 5 C s 132 -5.419772 5 C py
178 -5.004263 7 H s 43 4.711059 2 C s
Vector 83 Occ=0.000000D+00 E= 2.728879D-01
MO Center= 9.4D-01, -7.6D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.676437 6 C s 285 -10.042759 11 N s
101 -9.402971 4 C s 178 -6.151045 7 H s
160 5.900929 6 C px 131 -5.842788 5 C px
130 5.709217 5 C s 198 4.652521 8 C s
133 -4.220269 5 C pz 132 -3.832517 5 C py
Vector 84 Occ=0.000000D+00 E= 2.827500D-01
MO Center= 2.6D-01, -6.6D-01, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.960841 4 C s 159 -25.763496 6 C s
43 -19.333025 2 C s 198 16.176777 8 C s
130 -11.319917 5 C s 162 8.985324 6 C pz
104 8.801623 4 C pz 161 8.655015 6 C py
285 6.889351 11 N s 131 6.449391 5 C px
Vector 85 Occ=0.000000D+00 E= 2.908348D-01
MO Center= 3.5D-01, -2.5D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.176605 8 C s 159 -24.357553 6 C s
101 19.297505 4 C s 130 -19.312606 5 C s
285 14.082674 11 N s 162 12.325753 6 C pz
160 -10.115981 6 C px 43 -8.511223 2 C s
161 8.142488 6 C py 178 -7.653279 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948494D-01
MO Center= -3.3D-01, 7.3D-02, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.150074 4 C s 159 -34.324963 6 C s
198 22.190050 8 C s 130 -18.018554 5 C s
43 -12.281046 2 C s 131 6.848064 5 C px
285 6.719380 11 N s 200 6.213629 8 C py
102 5.664192 4 C px 104 4.578165 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.013166D-01
MO Center= -2.3D-01, -4.3D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.359461 4 C s 43 -13.171590 2 C s
160 -8.049775 6 C px 103 7.497584 4 C py
285 7.419727 11 N s 159 -6.125560 6 C s
324 6.042238 14 H s 132 -5.852048 5 C py
198 -5.806931 8 C s 162 5.398975 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077209D-01
MO Center= 4.3D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.012939 11 N s 198 -4.996232 8 C s
200 -4.331904 8 C py 131 -4.284945 5 C px
353 -3.839716 17 H s 101 -3.489244 4 C s
103 -3.260937 4 C py 363 -3.250794 18 H s
159 3.166236 6 C s 43 3.023199 2 C s
Vector 89 Occ=0.000000D+00 E= 3.111997D-01
MO Center= -2.5D-01, -6.4D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.989294 4 C s 159 -11.915131 6 C s
198 10.831681 8 C s 160 6.581880 6 C px
43 -6.160289 2 C s 285 -6.096154 11 N s
161 5.997624 6 C py 103 -5.826871 4 C py
130 -5.131178 5 C s 303 4.948872 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159405D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.447924 4 C s 159 -8.721699 6 C s
43 -8.394003 2 C s 160 7.229411 6 C px
198 4.767460 8 C s 130 -4.397368 5 C s
14 3.759893 1 O s 324 -3.667777 14 H s
39 -3.546247 2 C s 194 -3.557886 8 C s
Vector 91 Occ=0.000000D+00 E= 3.229571D-01
MO Center= -2.3D-01, -4.4D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.115965 4 C s 162 8.641163 6 C pz
198 -7.481892 8 C s 159 -6.992157 6 C s
43 -6.536848 2 C s 324 -4.548090 14 H s
161 -4.468621 6 C py 178 -4.273382 7 H s
256 4.082314 10 O s 103 -3.762417 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285018D-01
MO Center= -3.5D-01, 2.6D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.409015 4 C s 43 -23.831672 2 C s
159 -14.952247 6 C s 162 9.556797 6 C pz
160 -8.462775 6 C px 198 7.919222 8 C s
303 7.134518 12 H s 131 5.923187 5 C px
104 5.143188 4 C pz 14 -4.587091 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319069D-01
MO Center= -1.0D-01, 1.1D+00, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.694047 4 C s 43 -11.237121 2 C s
162 -6.112409 6 C pz 159 -5.509235 6 C s
178 5.480209 7 H s 130 5.244555 5 C s
256 -4.940302 10 O s 103 -4.700507 4 C py
39 -4.495025 2 C s 160 3.984562 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410305D-01
MO Center= -8.0D-01, -6.0D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.521621 8 C s 43 -8.551450 2 C s
103 8.542191 4 C py 161 8.565350 6 C py
314 -6.758564 13 H s 102 -6.674557 4 C px
201 4.291951 8 C pz 130 -4.244117 5 C s
160 -4.249830 6 C px 131 -4.151705 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422684D-01
MO Center= -7.5D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.600856 4 C s 159 -18.235688 6 C s
198 16.872933 8 C s 130 -9.156632 5 C s
160 7.929426 6 C px 285 -7.087434 11 N s
161 5.042164 6 C py 102 4.574911 4 C px
256 -3.970480 10 O s 162 3.534466 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565574D-01
MO Center= -7.9D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.292549 11 N s 43 7.785179 2 C s
178 6.130782 7 H s 162 -5.808128 6 C pz
46 -5.466092 2 C pz 101 5.354650 4 C s
102 5.166932 4 C px 131 5.182592 5 C px
160 -5.056757 6 C px 227 -4.411299 9 O s
Vector 97 Occ=0.000000D+00 E= 3.655661D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.535486 2 C s 285 12.777188 11 N s
101 -12.428234 4 C s 130 -5.507594 5 C s
160 -5.370038 6 C px 104 -4.994062 4 C pz
103 4.267872 4 C py 303 3.611370 12 H s
353 -3.417702 17 H s 178 -3.289509 7 H s
Vector 98 Occ=0.000000D+00 E= 3.772899D-01
MO Center= -6.5D-02, 8.4D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.616071 5 C s 198 -26.400677 8 C s
159 23.514113 6 C s 43 -18.396690 2 C s
101 16.630356 4 C s 161 -9.298321 6 C py
285 -8.480385 11 N s 178 -6.700214 7 H s
46 6.419556 2 C pz 177 -6.379856 7 H s
Vector 99 Occ=0.000000D+00 E= 3.841188D-01
MO Center= -3.7D-01, 1.1D+00, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.343550 2 C s 130 -14.211300 5 C s
159 -13.044125 6 C s 198 7.095645 8 C s
72 -7.052961 3 O s 102 5.905812 4 C px
131 5.338893 5 C px 46 -4.958130 2 C pz
285 -4.494384 11 N s 324 4.495221 14 H s
Vector 100 Occ=0.000000D+00 E= 3.936550D-01
MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.205919 4 C s 159 -25.568867 6 C s
256 14.680737 10 O s 198 -13.787204 8 C s
131 12.604199 5 C px 102 10.482017 4 C px
285 10.303409 11 N s 162 9.175473 6 C pz
132 -8.213319 5 C py 130 -7.448338 5 C s
Vector 101 Occ=0.000000D+00 E= 4.034181D-01
MO Center= -5.1D-01, -6.6D-01, -4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.336839 4 C s 159 -17.025850 6 C s
285 10.571341 11 N s 130 -10.059991 5 C s
162 8.832159 6 C pz 256 8.198320 10 O s
43 -7.831754 2 C s 132 -6.939412 5 C py
131 6.357473 5 C px 103 5.781362 4 C py
Vector 102 Occ=0.000000D+00 E= 4.143439D-01
MO Center= 2.4D-02, -3.2D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.061928 4 C s 159 -21.928250 6 C s
198 -15.633641 8 C s 285 14.814009 11 N s
131 11.691426 5 C px 102 10.246785 4 C px
14 -8.824092 1 O s 161 -8.864776 6 C py
43 8.501253 2 C s 227 7.150659 9 O s
Vector 103 Occ=0.000000D+00 E= 4.210990D-01
MO Center= -4.7D-01, -1.7D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.191556 2 C s 101 -21.932770 4 C s
14 -14.904561 1 O s 303 8.775953 12 H s
39 7.603038 2 C s 159 7.389624 6 C s
227 -4.943471 9 O s 45 -4.477263 2 C py
285 -4.232224 11 N s 46 -3.963911 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350982D-01
MO Center= -2.2D-01, 2.8D-01, 7.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.561459 4 C s 159 -11.861150 6 C s
14 -5.722327 1 O s 102 5.054571 4 C px
130 -4.861471 5 C s 285 4.667413 11 N s
126 -4.624481 5 C s 131 4.641082 5 C px
132 -4.568930 5 C py 256 -3.029250 10 O s
Vector 105 Occ=0.000000D+00 E= 4.501860D-01
MO Center= 1.7D-01, -4.8D-01, -1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.052202 4 C s 285 8.390719 11 N s
256 -5.767735 10 O s 162 5.110153 6 C pz
39 4.893201 2 C s 160 -4.792399 6 C px
43 -4.763940 2 C s 303 -4.578136 12 H s
159 -4.414008 6 C s 198 4.302127 8 C s
Vector 106 Occ=0.000000D+00 E= 4.651150D-01
MO Center= -5.1D-01, 3.2D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.909953 2 C s 14 -8.123814 1 O s
198 -8.157999 8 C s 285 -6.760929 11 N s
39 6.085469 2 C s 103 5.786611 4 C py
227 5.482840 9 O s 101 -5.263141 4 C s
132 -5.275081 5 C py 160 4.802446 6 C px
Vector 107 Occ=0.000000D+00 E= 4.699934D-01
MO Center= -1.7D-01, 3.2D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.667746 8 C s 159 -23.082487 6 C s
130 -20.502481 5 C s 101 12.785127 4 C s
97 10.466055 4 C s 200 8.205995 8 C py
161 7.461412 6 C py 227 -6.560024 9 O s
194 5.679333 8 C s 131 5.506605 5 C px
Vector 108 Occ=0.000000D+00 E= 4.763290D-01
MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.345945 8 C s 256 -5.967494 10 O s
194 5.553053 8 C s 126 4.724563 5 C s
155 4.741491 6 C s 200 3.897033 8 C py
161 3.809025 6 C py 227 -3.693734 9 O s
285 -3.634930 11 N s 353 3.483004 17 H s
Vector 109 Occ=0.000000D+00 E= 4.958972D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.556283 3 O s 39 -5.453231 2 C s
43 -5.105584 2 C s 101 -4.622742 4 C s
155 4.564348 6 C s 133 -4.506849 5 C pz
103 4.383698 4 C py 41 -3.439907 2 C py
194 -3.417200 8 C s 344 -3.390407 16 H s
Vector 110 Occ=0.000000D+00 E= 5.043627D-01
MO Center= -2.2D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.965913 2 C s 155 9.103406 6 C s
194 -7.179485 8 C s 133 -5.729537 5 C pz
39 5.473010 2 C s 14 -5.041863 1 O s
344 -4.307610 16 H s 72 -4.090981 3 O s
131 3.682223 5 C px 162 3.452874 6 C pz
center of mass
--------------
x = -0.04361030 y = -0.02465774 z = 0.03929501
moments of inertia (a.u.)
------------------
1478.605366114226 512.646021909270 420.287462279984
512.646021909270 1521.268874895874 -315.318526026830
420.287462279984 -315.318526026830 2184.915144126624
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.094474 -0.246092 -0.246092 2.586657
1 0 1 0 0.118817 -0.505164 -0.505164 1.129145
1 0 0 1 -1.018336 -0.184323 -0.184323 -0.649689
2 2 0 0 -40.035185 -326.334282 -326.334282 612.633380
2 1 1 0 3.640905 131.685483 131.685483 -259.730062
2 1 0 1 5.538935 108.808392 108.808392 -212.077849
2 0 2 0 -54.006344 -305.858283 -305.858283 557.710223
2 0 1 1 -6.570591 -78.357482 -78.357482 150.144372
2 0 0 2 -46.797524 -134.757940 -134.757940 222.718356
Line search:
step= 1.00 grad=-5.0D-06 hess= 2.9D-06 energy= -551.617625 mode=accept
new step= 1.00 predicted energy= -551.617625
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.72521006 0.13095960 1.45613961
2 C 6.0000 -1.51670796 1.24658047 0.74869734
3 O 8.0000 -1.63200726 2.33007346 1.24653719
4 C 6.0000 -1.07868955 1.05774216 -0.69522278
5 C 6.0000 0.44984353 1.00633796 -0.79503659
6 C 6.0000 1.12932382 -0.10112872 0.02600224
7 H 1.0000 0.87815260 0.02958476 1.08030017
8 C 6.0000 0.57098994 -1.46230340 -0.39597042
9 O 8.0000 -0.52871040 -1.84327618 -0.07739598
10 O 8.0000 1.36496763 -2.17855451 -1.17098921
11 N 7.0000 2.57249189 -0.07794667 -0.21797857
12 H 1.0000 -1.48992246 -0.65996978 0.93478941
13 H 1.0000 -1.43152639 1.92469391 -1.24744890
14 H 1.0000 -1.52478689 0.16280861 -1.12431036
15 H 1.0000 0.85108202 1.95971066 -0.44665923
16 H 1.0000 0.74007380 0.88750132 -1.84127387
17 H 1.0000 2.20036456 -1.67330982 -1.23984602
18 H 1.0000 3.09633816 -0.32487989 0.61184846
19 H 1.0000 2.88070351 0.84001488 -0.51050218
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.2336405097
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5866573844 1.1291448866 -0.6496893899
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19038E-06
Largest S eigenvalue : 6.19038E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.19D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 908.9
Time prior to 1st pass: 908.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176265913 -1.12D+03 1.99D-06 2.28D-07 914.8
d= 0,ls=0.0,diis 2 -551.6176265945 -3.24D-09 2.31D-06 4.08D-07 920.8
Total DFT energy = -551.617626594535
One electron energy = -1889.596122799543
Coulomb energy = 836.410666328047
Exchange-Corr. energy = -71.665810632725
Nuclear repulsion energy = 573.233640509685
Numeric. integr. density = 78.000036878215
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056988D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263957D+00
MO Center= 8.1D-01, -1.9D+00, -7.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.396761 10 O s 219 0.251546 9 O s
252 0.244902 10 O s 190 0.228840 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226609D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389895 1 O s 64 0.263945 3 O s
10 0.234327 1 O s 35 0.233515 2 C s
68 0.155059 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174957D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403467 9 O s 248 -0.308289 10 O s
223 0.297896 9 O s 252 -0.201157 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138925D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394584 3 O s 6 -0.330804 1 O s
68 0.270739 3 O s 10 -0.214804 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053047D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419180 11 N s 281 0.227348 11 N s
151 0.223466 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240519D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304975 5 C s 93 0.265744 4 C s
277 -0.174047 11 N s
Vector 17 Occ=2.000000D+00 E=-8.334821D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288593 6 C s 93 0.263489 4 C s
190 -0.162182 8 C s 277 0.162074 11 N s
Vector 18 Occ=2.000000D+00 E=-7.587241D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298362 5 C s 190 -0.203366 8 C s
93 -0.167502 4 C s 35 -0.163679 2 C s
Vector 19 Occ=2.000000D+00 E=-7.215458D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259255 10 O px 190 -0.191634 8 C s
245 0.174448 10 O px 253 0.164902 10 O px
155 0.155660 6 C s
Vector 20 Occ=2.000000D+00 E=-6.955455D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284973 1 O py 35 0.250160 2 C s
4 0.191701 1 O py 12 0.175754 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435642D-01
MO Center= 6.4D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155151 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231263D-01
MO Center= 1.4D+00, 5.2D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168360 11 N pz 362 0.162461 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027609D-01
MO Center= 8.8D-01, -3.7D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181629 11 N px 152 0.167699 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915054D-01
MO Center= -3.4D-01, 3.6D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.176554 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772923D-01
MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.202251 9 O px 101 0.155871 4 C s
224 0.151062 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534318D-01
MO Center= 4.6D-01, -7.2D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177035 10 O pz 191 0.172410 8 C px
Vector 27 Occ=2.000000D+00 E=-5.422671D-01
MO Center= -7.8D-01, 4.4D-01, 4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.244825 4 C s 9 -0.185946 1 O pz
66 0.159804 3 O py 43 -0.152338 2 C s
159 -0.152785 6 C s
Vector 28 Occ=2.000000D+00 E=-5.317509D-01
MO Center= -5.4D-01, 7.1D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.227330 4 C s 159 -0.178933 6 C s
36 -0.161515 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221960D-01
MO Center= -2.9D-01, 5.5D-01, 6.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.170870 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939251D-01
MO Center= -3.8D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.177020 5 C s 159 0.160480 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793202D-01
MO Center= -1.5D-01, -2.5D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.247668 6 C s 130 0.235804 5 C s
198 -0.214009 8 C s 250 0.177800 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632351D-01
MO Center= 3.1D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.174977 8 C s
Vector 33 Occ=2.000000D+00 E=-4.483188D-01
MO Center= -1.5D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.220671 5 C px 94 0.209510 4 C px
127 -0.181717 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302186D-01
MO Center= -7.6D-01, 6.9D-01, 6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203834 1 O pz 13 0.164411 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176881D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.357076 4 C s 159 -0.335278 6 C s
222 -0.249631 9 O pz 251 0.228972 10 O pz
226 -0.224973 9 O pz 255 0.215052 10 O pz
130 -0.204560 5 C s 218 -0.167069 9 O pz
155 -0.155673 6 C s 247 0.152974 10 O pz
Vector 36 Occ=2.000000D+00 E=-4.000355D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.201706 11 N pz 221 0.196068 9 O py
284 0.195984 11 N pz 225 0.189064 9 O py
283 0.160079 11 N py 281 -0.152390 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882681D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286305 3 O px 7 0.260992 1 O px
11 0.255775 1 O px 69 -0.250983 3 O px
61 -0.191367 3 O px 3 0.175540 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624343D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222427 9 O py 225 0.220068 9 O py
281 0.183833 11 N s 155 0.170356 6 C s
279 -0.161363 11 N py 280 -0.162038 11 N pz
283 -0.161915 11 N py 284 -0.160148 11 N pz
217 0.151940 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476714D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444721 4 C s 67 -0.342788 3 O pz
71 -0.316051 3 O pz 159 -0.281411 6 C s
63 -0.233014 3 O pz 43 -0.199990 2 C s
Vector 40 Occ=0.000000D+00 E=-2.268275D-02
MO Center= 3.3D+00, 4.4D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.861785 2 C s 159 1.759117 6 C s
160 1.388226 6 C px 364 -1.187946 18 H s
130 1.130924 5 C s 374 -1.048610 19 H s
198 0.861331 8 C s 344 -0.776453 16 H s
334 -0.704597 15 H s 101 -0.677719 4 C s
Vector 41 Occ=0.000000D+00 E=-3.281838D-03
MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.491480 4 C s 344 -2.286265 16 H s
198 2.200286 8 C s 314 -1.668698 13 H s
159 -1.407414 6 C s 364 1.218077 18 H s
178 1.134729 7 H s 133 -0.848070 5 C pz
161 0.832126 6 C py 103 0.598383 4 C py
Vector 42 Occ=0.000000D+00 E= 5.837838D-03
MO Center= 1.5D+00, 7.8D-02, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.484244 8 C s 334 2.357183 15 H s
161 1.795353 6 C py 130 -1.757101 5 C s
354 -1.445881 17 H s 131 -1.408550 5 C px
133 -1.408748 5 C pz 159 -1.387510 6 C s
43 -1.370718 2 C s 344 -1.314731 16 H s
Vector 43 Occ=0.000000D+00 E= 8.035333D-03
MO Center= 6.7D-01, 1.6D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.086252 8 C s 178 2.926791 7 H s
374 -1.914597 19 H s 43 -1.872722 2 C s
162 -1.633335 6 C pz 130 1.289221 5 C s
200 -1.220307 8 C py 324 1.122735 14 H s
314 0.974548 13 H s 159 0.969625 6 C s
Vector 44 Occ=0.000000D+00 E= 1.939552D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.134086 4 C s 354 2.081826 17 H s
314 -1.860273 13 H s 198 -1.251894 8 C s
159 -1.199767 6 C s 199 -1.007315 8 C px
103 0.800500 4 C py 324 -0.777176 14 H s
43 0.740778 2 C s 131 0.731110 5 C px
Vector 45 Occ=0.000000D+00 E= 3.240691D-02
MO Center= -4.7D-01, 6.6D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.283336 6 C s 101 -6.850989 4 C s
130 5.646418 5 C s 198 -5.583202 8 C s
324 3.868249 14 H s 344 -3.030409 16 H s
103 2.963772 4 C py 314 -2.972011 13 H s
374 2.340601 19 H s 131 -2.262079 5 C px
Vector 46 Occ=0.000000D+00 E= 3.327634D-02
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.323419 4 C s 159 -4.791940 6 C s
178 4.048475 7 H s 160 3.469726 6 C px
344 2.975131 16 H s 314 -2.693844 13 H s
364 -2.172110 18 H s 133 2.070160 5 C pz
43 -1.988539 2 C s 130 -1.670369 5 C s
Vector 47 Occ=0.000000D+00 E= 3.623121D-02
MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.787321 4 C s 198 -5.480603 8 C s
43 -3.824077 2 C s 314 3.430027 13 H s
334 3.256413 15 H s 324 -2.755287 14 H s
130 2.598772 5 C s 344 -2.597913 16 H s
103 -2.537890 4 C py 354 2.351289 17 H s
Vector 48 Occ=0.000000D+00 E= 4.710649D-02
MO Center= -1.1D-01, -5.2D-02, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.557547 2 C s 198 6.126688 8 C s
130 -5.460579 5 C s 101 -5.017480 4 C s
334 4.735607 15 H s 324 4.570359 14 H s
103 3.209099 4 C py 304 -3.072318 12 H s
344 -3.049947 16 H s 161 2.844055 6 C py
Vector 49 Occ=0.000000D+00 E= 4.949710D-02
MO Center= -6.7D-01, 5.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.933068 4 C s 178 -4.191540 7 H s
131 3.240963 5 C px 344 -3.183915 16 H s
162 3.141472 6 C pz 132 -3.039741 5 C py
334 2.837538 15 H s 102 1.954121 4 C px
133 -1.674990 5 C pz 200 -1.580996 8 C py
Vector 50 Occ=0.000000D+00 E= 5.500181D-02
MO Center= -2.3D-01, 5.4D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.430252 2 C s 198 -3.768868 8 C s
285 3.388370 11 N s 334 3.100298 15 H s
160 -2.914747 6 C px 178 -2.680670 7 H s
200 -2.416333 8 C py 131 2.332279 5 C px
132 -2.179573 5 C py 161 -2.166920 6 C py
Vector 51 Occ=0.000000D+00 E= 6.716731D-02
MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.412837 8 C s 43 -5.698520 2 C s
178 -4.455042 7 H s 159 -3.852956 6 C s
101 3.695310 4 C s 314 -3.478635 13 H s
161 3.449466 6 C py 130 -3.409580 5 C s
334 3.149145 15 H s 364 3.135849 18 H s
Vector 52 Occ=0.000000D+00 E= 7.895707D-02
MO Center= 6.7D-01, -1.8D-01, -2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.528609 11 N s 101 -5.328327 4 C s
131 -3.941188 5 C px 160 -3.486694 6 C px
178 3.082474 7 H s 198 -2.861789 8 C s
324 -2.844993 14 H s 374 2.125225 19 H s
200 -2.020562 8 C py 130 -1.941385 5 C s
Vector 53 Occ=0.000000D+00 E= 8.278272D-02
MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.114604 4 C s 43 -11.056332 2 C s
130 4.122747 5 C s 46 3.524113 2 C pz
104 3.305158 4 C pz 162 3.309819 6 C pz
200 -3.189159 8 C py 160 -3.153741 6 C px
45 3.114043 2 C py 285 2.665159 11 N s
Vector 54 Occ=0.000000D+00 E= 9.066413D-02
MO Center= 6.0D-02, -1.4D-01, -4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.651885 4 C s 159 -8.384785 6 C s
43 -7.783827 2 C s 160 -7.470803 6 C px
285 6.309222 11 N s 324 3.910845 14 H s
178 3.788112 7 H s 130 -2.942783 5 C s
198 -2.813127 8 C s 314 -2.780439 13 H s
Vector 55 Occ=0.000000D+00 E= 9.481826D-02
MO Center= 1.4D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.949144 8 C s 43 9.228053 2 C s
130 -8.141981 5 C s 161 7.916479 6 C py
101 -6.885628 4 C s 104 -5.388449 4 C pz
200 3.711048 8 C py 159 -3.357614 6 C s
199 3.103536 8 C px 324 -2.841412 14 H s
Vector 56 Occ=0.000000D+00 E= 9.938452D-02
MO Center= -4.8D-02, 2.7D-01, 2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.374350 6 C s 101 6.322722 4 C s
43 4.318425 2 C s 130 -3.717725 5 C s
161 -3.717530 6 C py 102 3.100542 4 C px
131 3.080497 5 C px 200 2.740080 8 C py
72 -2.706190 3 O s 44 1.780127 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041888D-01
MO Center= -5.3D-01, 1.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.318547 4 C s 159 -9.327880 6 C s
131 8.066050 5 C px 162 5.468346 6 C pz
102 4.541745 4 C px 43 -3.614745 2 C s
201 -3.619161 8 C pz 161 -3.563573 6 C py
46 3.136286 2 C pz 178 -2.564782 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096888D-01
MO Center= 5.8D-01, 2.0D-01, -9.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.502630 6 C s 130 15.607256 5 C s
198 -14.520430 8 C s 101 -11.877674 4 C s
160 7.925808 6 C px 285 -7.275434 11 N s
162 -5.531250 6 C pz 199 -5.083904 8 C px
102 -4.769195 4 C px 200 -4.297335 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184940D-01
MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.976832 8 C s 43 10.666214 2 C s
161 4.494927 6 C py 314 -4.237066 13 H s
101 -3.926671 4 C s 132 3.920328 5 C py
334 -3.677613 15 H s 133 -3.638656 5 C pz
344 -3.622563 16 H s 200 3.231953 8 C py
Vector 60 Occ=0.000000D+00 E= 1.234863D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.437867 4 C s 159 -16.231355 6 C s
131 8.715134 5 C px 178 7.578559 7 H s
130 -7.104281 5 C s 43 -5.155586 2 C s
162 -3.485311 6 C pz 102 3.463671 4 C px
304 2.562528 12 H s 133 2.469298 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.305493D-01
MO Center= 5.4D-01, 3.9D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.186960 2 C s 198 -17.214349 8 C s
104 -8.580556 4 C pz 161 -8.079249 6 C py
159 7.321782 6 C s 131 7.163045 5 C px
101 -5.675605 4 C s 178 -5.659429 7 H s
130 5.047386 5 C s 133 5.014760 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355593D-01
MO Center= -6.5D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.202463 8 C s 130 -8.148990 5 C s
178 6.626482 7 H s 132 5.604716 5 C py
159 -5.563023 6 C s 101 -5.472512 4 C s
161 5.344322 6 C py 334 -4.814511 15 H s
43 4.344909 2 C s 102 4.267711 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398511D-01
MO Center= 6.6D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.393254 8 C s 159 24.914866 6 C s
130 18.949093 5 C s 101 -17.566154 4 C s
161 -10.831052 6 C py 162 -9.416822 6 C pz
131 -8.309038 5 C px 285 -7.214873 11 N s
133 6.855070 5 C pz 199 -6.821739 8 C px
Vector 64 Occ=0.000000D+00 E= 1.439148D-01
MO Center= 2.7D-02, 1.7D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.524146 8 C s 101 20.978498 4 C s
159 -18.256832 6 C s 43 -16.406613 2 C s
130 -11.410879 5 C s 161 8.009340 6 C py
46 6.629989 2 C pz 200 6.599670 8 C py
104 5.481537 4 C pz 344 5.367139 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475239D-01
MO Center= -4.5D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.438931 14 H s 103 8.073732 4 C py
101 -7.787117 4 C s 130 -5.645717 5 C s
314 -4.589762 13 H s 43 4.236100 2 C s
199 4.172424 8 C px 344 3.802599 16 H s
162 -3.302450 6 C pz 133 3.044282 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.512799D-01
MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.429024 4 C s 43 -8.010224 2 C s
178 -7.933877 7 H s 162 7.667016 6 C pz
132 -6.553499 5 C py 103 6.228789 4 C py
160 6.157727 6 C px 285 -5.602086 11 N s
133 -5.084958 5 C pz 314 -4.845519 13 H s
Vector 67 Occ=0.000000D+00 E= 1.616560D-01
MO Center= 3.1D-02, 1.9D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.660261 4 C s 198 8.115046 8 C s
344 7.708725 16 H s 324 -7.082210 14 H s
132 6.937467 5 C py 159 -5.838530 6 C s
133 5.393448 5 C pz 160 5.186608 6 C px
334 -5.093329 15 H s 103 -3.987510 4 C py
Vector 68 Occ=0.000000D+00 E= 1.653834D-01
MO Center= -1.5D-01, 4.1D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.818571 2 C s 198 -15.959992 8 C s
102 12.355609 4 C px 161 -9.234127 6 C py
160 8.504389 6 C px 159 -8.048681 6 C s
131 7.247615 5 C px 46 -7.012223 2 C pz
133 5.906158 5 C pz 104 -5.401022 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.682249D-01
MO Center= 1.3D+00, -4.6D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.956820 4 C s 159 -18.899226 6 C s
43 -15.344316 2 C s 131 7.777059 5 C px
161 -6.055220 6 C py 102 5.965522 4 C px
198 -5.620185 8 C s 104 4.736045 4 C pz
133 4.426321 5 C pz 287 3.669226 11 N py
Vector 70 Occ=0.000000D+00 E= 1.740230D-01
MO Center= 1.7D-01, 8.5D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.934825 2 C s 130 -23.957803 5 C s
159 -20.708668 6 C s 198 14.937323 8 C s
131 8.904300 5 C px 102 8.450736 4 C px
334 6.876755 15 H s 132 -6.263535 5 C py
324 5.484441 14 H s 103 5.377518 4 C py
Vector 71 Occ=0.000000D+00 E= 1.812604D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.540616 4 C s 43 -19.246668 2 C s
159 -13.983006 6 C s 132 -9.640866 5 C py
104 8.151079 4 C pz 103 7.134699 4 C py
131 5.946100 5 C px 162 5.956681 6 C pz
334 5.025008 15 H s 46 4.480399 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985404D-01
MO Center= 1.8D+00, 6.5D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.023308 4 C s 159 -25.097652 6 C s
131 14.016700 5 C px 130 -11.271846 5 C s
102 9.625694 4 C px 198 6.502922 8 C s
178 5.959663 7 H s 133 3.839901 5 C pz
334 -3.664149 15 H s 132 -3.203539 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028624D-01
MO Center= 1.2D+00, 4.3D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.894260 4 C s 159 -32.855378 6 C s
198 20.144841 8 C s 130 -18.096125 5 C s
131 15.155689 5 C px 162 12.148644 6 C pz
43 -9.165381 2 C s 102 8.813105 4 C px
285 6.883006 11 N s 178 -6.570451 7 H s
Vector 74 Occ=0.000000D+00 E= 2.131102D-01
MO Center= 1.1D+00, 1.0D-03, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.924564 4 C s 43 -28.039332 2 C s
198 -26.929673 8 C s 130 12.321812 5 C s
132 -10.282560 5 C py 161 -10.227873 6 C py
162 9.041653 6 C pz 285 9.043275 11 N s
104 8.463203 4 C pz 131 8.194703 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186152D-01
MO Center= 1.0D+00, -2.1D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.084203 8 C s 101 13.989588 4 C s
285 -9.111287 11 N s 160 7.580891 6 C px
162 7.390540 6 C pz 178 -7.282276 7 H s
43 -6.944479 2 C s 155 6.239228 6 C s
200 5.168331 8 C py 159 -4.788594 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265528D-01
MO Center= 3.5D-01, 8.8D-02, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.916596 2 C s 198 -6.560172 8 C s
161 -6.523779 6 C py 159 -5.684081 6 C s
101 5.120558 4 C s 162 -4.438779 6 C pz
14 -4.057128 1 O s 199 -3.987680 8 C px
304 -3.982195 12 H s 102 3.939969 4 C px
Vector 77 Occ=0.000000D+00 E= 2.335369D-01
MO Center= -3.0D-01, -6.6D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.578783 8 C s 130 -10.762554 5 C s
159 -9.076697 6 C s 161 7.514318 6 C py
43 5.503816 2 C s 133 -4.642164 5 C pz
194 -3.682501 8 C s 160 3.416382 6 C px
200 3.184784 8 C py 126 2.600539 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420903D-01
MO Center= -1.5D-01, 5.4D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.739638 4 C s 43 14.001447 2 C s
198 10.461368 8 C s 104 -8.339456 4 C pz
130 -8.296519 5 C s 132 7.097032 5 C py
133 6.106659 5 C pz 334 -4.606913 15 H s
343 3.833295 16 H s 344 3.758588 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453330D-01
MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.067840 2 C s 101 -11.194509 4 C s
159 5.432335 6 C s 39 5.224046 2 C s
198 -5.054569 8 C s 285 5.062307 11 N s
14 -4.618588 1 O s 194 -4.562786 8 C s
46 -3.061564 2 C pz 227 2.921183 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549150D-01
MO Center= -4.5D-01, 3.0D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -13.767388 8 C s 43 12.843856 2 C s
161 -8.484393 6 C py 285 5.306810 11 N s
101 -5.112433 4 C s 103 -4.553505 4 C py
133 4.490976 5 C pz 131 4.221322 5 C px
104 -4.096390 4 C pz 46 -3.704631 2 C pz
Vector 81 Occ=0.000000D+00 E= 2.625090D-01
MO Center= 8.5D-02, 1.0D+00, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.056749 2 C s 101 -14.436989 4 C s
130 -10.640053 5 C s 131 9.816025 5 C px
104 -9.359754 4 C pz 46 -7.690522 2 C pz
344 -6.585785 16 H s 102 6.302011 4 C px
14 -5.932307 1 O s 44 5.848439 2 C px
Vector 82 Occ=0.000000D+00 E= 2.655183D-01
MO Center= 2.7D-01, 4.1D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.005257 6 C s 130 13.983505 5 C s
101 -12.369490 4 C s 198 -10.513393 8 C s
285 -9.259465 11 N s 103 7.723254 4 C py
126 -5.418374 5 C s 132 -5.419986 5 C py
178 -5.003444 7 H s 43 4.711874 2 C s
Vector 83 Occ=0.000000D+00 E= 2.728904D-01
MO Center= 9.4D-01, -7.6D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.675010 6 C s 285 -10.042239 11 N s
101 -9.400416 4 C s 178 -6.151196 7 H s
160 5.900683 6 C px 131 -5.843017 5 C px
130 5.708993 5 C s 198 4.653174 8 C s
133 -4.220680 5 C pz 132 -3.832528 5 C py
Vector 84 Occ=0.000000D+00 E= 2.827504D-01
MO Center= 2.6D-01, -6.6D-01, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.963406 4 C s 159 -25.764597 6 C s
43 -19.333240 2 C s 198 16.174341 8 C s
130 -11.319584 5 C s 162 8.984201 6 C pz
104 8.801656 4 C pz 161 8.654342 6 C py
285 6.889108 11 N s 131 6.450508 5 C px
Vector 85 Occ=0.000000D+00 E= 2.908366D-01
MO Center= 3.5D-01, -2.5D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.166298 8 C s 159 -24.341843 6 C s
101 19.278626 4 C s 130 -19.303973 5 C s
285 14.079354 11 N s 162 12.325654 6 C pz
160 -10.118850 6 C px 43 -8.506020 2 C s
161 8.141002 6 C py 178 -7.655405 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948508D-01
MO Center= -3.3D-01, 7.3D-02, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.155645 4 C s 159 -34.336379 6 C s
198 22.207832 8 C s 130 -18.029439 5 C s
43 -12.280566 2 C s 131 6.848561 5 C px
285 6.725083 11 N s 200 6.218056 8 C py
102 5.664776 4 C px 104 4.578492 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.013192D-01
MO Center= -2.3D-01, -4.3D-01, -9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.360477 4 C s 43 -13.170711 2 C s
160 -8.048106 6 C px 103 7.497615 4 C py
285 7.419872 11 N s 159 -6.126366 6 C s
324 6.041832 14 H s 132 -5.851864 5 C py
198 -5.807851 8 C s 162 5.397816 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077201D-01
MO Center= 4.3D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.013438 11 N s 198 -4.994537 8 C s
200 -4.331336 8 C py 131 -4.286037 5 C px
353 -3.839604 17 H s 101 -3.493124 4 C s
103 -3.260363 4 C py 363 -3.251042 18 H s
159 3.167867 6 C s 43 3.024485 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112022D-01
MO Center= -2.5D-01, -6.4D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.982340 4 C s 159 -11.908721 6 C s
198 10.827032 8 C s 160 6.580988 6 C px
43 -6.158382 2 C s 285 -6.096855 11 N s
161 5.996892 6 C py 103 -5.826761 4 C py
130 -5.127363 5 C s 303 4.948834 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159417D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.442614 4 C s 159 -8.721245 6 C s
43 -8.391092 2 C s 160 7.231615 6 C px
198 4.771085 8 C s 130 -4.399019 5 C s
14 3.759261 1 O s 324 -3.667221 14 H s
39 -3.545359 2 C s 194 -3.557637 8 C s
Vector 91 Occ=0.000000D+00 E= 3.229564D-01
MO Center= -2.3D-01, -4.4D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.125504 4 C s 162 8.638307 6 C pz
198 -7.482943 8 C s 159 -6.997245 6 C s
43 -6.538611 2 C s 324 -4.549232 14 H s
161 -4.470504 6 C py 178 -4.270793 7 H s
256 4.080843 10 O s 103 -3.764395 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285027D-01
MO Center= -3.5D-01, 2.6D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.399927 4 C s 43 -23.828314 2 C s
159 -14.950978 6 C s 162 9.561339 6 C pz
160 -8.463767 6 C px 198 7.922369 8 C s
303 7.135265 12 H s 131 5.921365 5 C px
104 5.141616 4 C pz 14 -4.587480 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319071D-01
MO Center= -1.0D-01, 1.1D+00, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.710639 4 C s 43 -11.249422 2 C s
162 -6.109766 6 C pz 159 -5.519760 6 C s
178 5.481238 7 H s 130 5.240714 5 C s
256 -4.939265 10 O s 103 -4.699384 4 C py
39 -4.492381 2 C s 160 3.979683 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410321D-01
MO Center= -8.0D-01, -6.0D-01, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.546248 8 C s 43 -8.557325 2 C s
103 8.546392 4 C py 161 8.572905 6 C py
314 -6.761555 13 H s 102 -6.668177 4 C px
201 4.292756 8 C pz 130 -4.257348 5 C s
160 -4.238341 6 C px 131 -4.147592 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422718D-01
MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.601618 4 C s 159 -18.233676 6 C s
198 16.853877 8 C s 130 -9.152148 5 C s
160 7.936367 6 C px 285 -7.090622 11 N s
161 5.030300 6 C py 102 4.584403 4 C px
256 -3.970044 10 O s 162 3.534748 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565564D-01
MO Center= -7.9D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.294875 11 N s 43 7.787414 2 C s
178 6.130199 7 H s 162 -5.806965 6 C pz
46 -5.466714 2 C pz 101 5.353680 4 C s
102 5.167559 4 C px 131 5.183527 5 C px
160 -5.057787 6 C px 227 -4.411023 9 O s
Vector 97 Occ=0.000000D+00 E= 3.655698D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.535823 2 C s 285 12.776317 11 N s
101 -12.433722 4 C s 130 -5.508163 5 C s
160 -5.369623 6 C px 104 -4.994355 4 C pz
103 4.267417 4 C py 303 3.611125 12 H s
353 -3.417880 17 H s 178 -3.289955 7 H s
Vector 98 Occ=0.000000D+00 E= 3.772905D-01
MO Center= -6.5D-02, 8.4D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.613158 5 C s 198 -26.398187 8 C s
159 23.512574 6 C s 43 -18.389943 2 C s
101 16.627558 4 C s 161 -9.298194 6 C py
285 -8.481842 11 N s 178 -6.700207 7 H s
46 6.417851 2 C pz 177 -6.379744 7 H s
Vector 99 Occ=0.000000D+00 E= 3.841186D-01
MO Center= -3.7D-01, 1.1D+00, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.349030 2 C s 130 -14.219396 5 C s
159 -13.048528 6 C s 198 7.104123 8 C s
72 -7.052998 3 O s 102 5.906159 4 C px
131 5.338255 5 C px 46 -4.960263 2 C pz
285 -4.494006 11 N s 324 4.495648 14 H s
Vector 100 Occ=0.000000D+00 E= 3.936576D-01
MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.207289 4 C s 159 -25.570167 6 C s
256 14.681816 10 O s 198 -13.786524 8 C s
131 12.604739 5 C px 102 10.482444 4 C px
285 10.302480 11 N s 162 9.177181 6 C pz
132 -8.214015 5 C py 130 -7.449201 5 C s
Vector 101 Occ=0.000000D+00 E= 4.034187D-01
MO Center= -5.1D-01, -6.6D-01, -4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.338066 4 C s 159 -17.024277 6 C s
285 10.572058 11 N s 130 -10.057484 5 C s
162 8.831505 6 C pz 256 8.197074 10 O s
43 -7.833310 2 C s 132 -6.939274 5 C py
131 6.357185 5 C px 103 5.781010 4 C py
Vector 102 Occ=0.000000D+00 E= 4.143473D-01
MO Center= 2.5D-02, -3.2D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.068132 4 C s 159 -21.930423 6 C s
198 -15.635179 8 C s 285 14.815536 11 N s
131 11.692347 5 C px 102 10.247094 4 C px
14 -8.822201 1 O s 161 -8.865067 6 C py
43 8.495913 2 C s 227 7.151465 9 O s
Vector 103 Occ=0.000000D+00 E= 4.211041D-01
MO Center= -4.7D-01, -1.7D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.193590 2 C s 101 -21.922999 4 C s
14 -14.906945 1 O s 303 8.776939 12 H s
39 7.603437 2 C s 159 7.381409 6 C s
227 -4.942202 9 O s 45 -4.477613 2 C py
285 -4.228001 11 N s 46 -3.964822 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.351037D-01
MO Center= -2.2D-01, 2.8D-01, 7.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.556601 4 C s 159 -11.856372 6 C s
14 -5.720402 1 O s 102 5.052274 4 C px
130 -4.859008 5 C s 285 4.667063 11 N s
126 -4.624128 5 C s 131 4.638777 5 C px
132 -4.568241 5 C py 256 -3.029907 10 O s
Vector 105 Occ=0.000000D+00 E= 4.501907D-01
MO Center= 1.7D-01, -4.8D-01, -1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.052298 4 C s 285 8.390129 11 N s
256 -5.767620 10 O s 162 5.110139 6 C pz
39 4.892965 2 C s 160 -4.791931 6 C px
43 -4.764563 2 C s 303 -4.578419 12 H s
159 -4.413356 6 C s 198 4.301939 8 C s
Vector 106 Occ=0.000000D+00 E= 4.651196D-01
MO Center= -5.1D-01, 3.2D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.907527 2 C s 14 -8.123933 1 O s
198 -8.164464 8 C s 285 -6.759658 11 N s
39 6.085700 2 C s 103 5.785842 4 C py
227 5.484323 9 O s 101 -5.263683 4 C s
132 -5.276229 5 C py 160 4.801974 6 C px
Vector 107 Occ=0.000000D+00 E= 4.699989D-01
MO Center= -1.7D-01, 3.2D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.664746 8 C s 159 -23.082588 6 C s
130 -20.502375 5 C s 101 12.785110 4 C s
97 10.465706 4 C s 200 8.205070 8 C py
161 7.460735 6 C py 227 -6.558760 9 O s
194 5.678600 8 C s 131 5.506751 5 C px
Vector 108 Occ=0.000000D+00 E= 4.763338D-01
MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.349153 8 C s 256 -5.966969 10 O s
194 5.553929 8 C s 126 4.725130 5 C s
155 4.740579 6 C s 200 3.897717 8 C py
161 3.809831 6 C py 227 -3.694009 9 O s
285 -3.635390 11 N s 353 3.483004 17 H s
Vector 109 Occ=0.000000D+00 E= 4.958975D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.558000 3 O s 39 -5.456391 2 C s
43 -5.111103 2 C s 101 -4.624996 4 C s
155 4.560013 6 C s 133 -4.505499 5 C pz
103 4.383880 4 C py 41 -3.439641 2 C py
194 -3.414840 8 C s 344 -3.389071 16 H s
Vector 110 Occ=0.000000D+00 E= 5.043682D-01
MO Center= -2.2D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.963968 2 C s 155 9.105343 6 C s
194 -7.180372 8 C s 133 -5.730834 5 C pz
39 5.471107 2 C s 14 -5.042150 1 O s
344 -4.308537 16 H s 72 -4.088123 3 O s
131 3.682708 5 C px 162 3.454465 6 C pz
center of mass
--------------
x = -0.04361030 y = -0.02465774 z = 0.03929501
moments of inertia (a.u.)
------------------
1478.605366114226 512.646021909270 420.287462279984
512.646021909270 1521.268874895874 -315.318526026830
420.287462279984 -315.318526026830 2184.915144126624
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.094495 -0.246081 -0.246081 2.586657
1 0 1 0 0.118462 -0.505342 -0.505342 1.129145
1 0 0 1 -1.018473 -0.184392 -0.184392 -0.649689
2 2 0 0 -40.035679 -326.334529 -326.334529 612.633380
2 1 1 0 3.642192 131.686127 131.686127 -259.730062
2 1 0 1 5.539046 108.808448 108.808448 -212.077849
2 0 2 0 -54.009176 -305.859699 -305.859699 557.710223
2 0 1 1 -6.571603 -78.357987 -78.357987 150.144372
2 0 0 2 -46.797874 -134.758115 -134.758115 222.718356
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.260174 0.247478 2.751705 -0.000133 -0.000048 0.000139
2 C -2.866162 2.355696 1.414833 0.000027 0.000255 0.000083
3 O -3.084047 4.403200 2.355614 0.000054 -0.000060 -0.000025
4 C -2.038428 1.998843 -1.313781 0.000023 0.000007 -0.000117
5 C 0.850081 1.901703 -1.502401 0.000104 0.000020 0.000002
6 C 2.134113 -0.191106 0.049137 -0.000134 -0.000153 -0.000198
7 H 1.659468 0.055907 2.041471 0.000106 0.000045 0.000083
8 C 1.079015 -2.763353 -0.748276 -0.000447 0.000073 0.000236
9 O -0.999118 -3.483287 -0.146257 0.000314 0.000052 -0.000102
10 O 2.579415 -4.116871 -2.212849 0.000003 -0.000015 -0.000053
11 N 4.861305 -0.147298 -0.411920 0.000019 -0.000111 -0.000006
12 H -2.815545 -1.247162 1.766496 0.000022 -0.000157 -0.000084
13 H -2.705193 3.637144 -2.357337 -0.000078 0.000047 0.000111
14 H -2.881429 0.307664 -2.124639 0.000071 -0.000003 -0.000092
15 H 1.608312 3.703316 -0.844064 -0.000158 0.000084 -0.000041
16 H 1.398537 1.677134 -3.479503 0.000029 -0.000132 0.000030
17 H 4.158086 -3.162097 -2.342969 0.000096 0.000003 0.000016
18 H 5.851231 -0.613934 1.156226 0.000053 0.000113 0.000004
19 H 5.443740 1.587398 -0.964709 0.000027 -0.000021 0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.37 |
----------------------------------------
| WALL | 0.01 | 11.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -551.61762659 -3.4D-06 0.00033 0.00006 0.00299 0.01406 944.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33737 0.00022
2 Stretch 1 12 0.97608 0.00018
3 Stretch 2 3 1.19795 -0.00007
4 Stretch 2 4 1.52067 0.00011
5 Stretch 4 5 1.53265 0.00002
6 Stretch 4 13 1.08676 0.00001
7 Stretch 4 14 1.08813 0.00001
8 Stretch 5 6 1.53697 0.00003
9 Stretch 5 15 1.09146 0.00000
10 Stretch 5 16 1.09223 -0.00001
11 Stretch 6 7 1.09166 0.00006
12 Stretch 6 8 1.53055 -0.00011
13 Stretch 6 11 1.46383 0.00009
14 Stretch 8 9 1.20664 -0.00033
15 Stretch 8 10 1.32063 0.00009
16 Stretch 10 17 0.97872 0.00008
17 Stretch 11 18 1.01193 0.00001
18 Stretch 11 19 1.01154 -0.00002
19 Bend 1 2 3 121.30872 0.00002
20 Bend 1 2 4 116.33380 -0.00002
21 Bend 2 1 12 110.84433 0.00002
22 Bend 2 4 5 110.68764 0.00002
23 Bend 2 4 13 106.85262 -0.00003
24 Bend 2 4 14 111.00677 0.00001
25 Bend 3 2 4 122.31955 0.00001
26 Bend 4 5 6 115.48535 0.00004
27 Bend 4 5 15 108.45420 -0.00006
28 Bend 4 5 16 109.33193 0.00000
29 Bend 5 4 13 108.50931 0.00002
30 Bend 5 4 14 110.83024 -0.00003
31 Bend 5 6 7 109.14233 -0.00000
32 Bend 5 6 8 109.40623 0.00000
33 Bend 5 6 11 109.59710 0.00001
34 Bend 6 5 15 107.23940 0.00003
35 Bend 6 5 16 108.41077 -0.00003
36 Bend 6 8 9 122.71524 0.00006
37 Bend 6 8 10 115.13886 -0.00006
38 Bend 6 11 18 111.70450 0.00003
39 Bend 6 11 19 111.28239 0.00001
40 Bend 7 6 8 106.78729 0.00001
41 Bend 7 6 11 112.70008 -0.00002
42 Bend 8 6 11 109.13381 -0.00000
43 Bend 8 10 17 105.93078 0.00002
44 Bend 9 8 10 122.11574 -0.00000
45 Bend 13 4 14 108.82149 0.00001
46 Bend 15 5 16 107.64374 0.00002
47 Bend 18 11 19 107.50927 -0.00004
48 Torsion 1 2 4 5 -90.35846 -0.00003
49 Torsion 1 2 4 13 151.67500 -0.00004
50 Torsion 1 2 4 14 33.15808 -0.00004
51 Torsion 2 4 5 6 58.40653 -0.00002
52 Torsion 2 4 5 15 -61.93639 -0.00004
53 Torsion 2 4 5 16 -179.04588 -0.00003
54 Torsion 3 2 1 12 -173.38797 -0.00002
55 Torsion 3 2 4 5 87.42732 -0.00001
56 Torsion 3 2 4 13 -30.53922 -0.00003
57 Torsion 3 2 4 14 -149.05614 -0.00002
58 Torsion 4 2 1 12 4.42192 -0.00000
59 Torsion 4 5 6 7 -59.13655 -0.00002
60 Torsion 4 5 6 8 57.37755 -0.00000
61 Torsion 4 5 6 11 177.00166 0.00001
62 Torsion 5 6 8 9 -74.35917 0.00001
63 Torsion 5 6 8 10 103.68040 0.00001
64 Torsion 5 6 11 18 145.19657 -0.00003
65 Torsion 5 6 11 19 25.02669 -0.00001
66 Torsion 6 5 4 13 175.35674 -0.00003
67 Torsion 6 5 4 14 -65.21169 -0.00003
68 Torsion 6 8 10 17 4.62773 0.00002
69 Torsion 7 6 5 15 61.86583 -0.00005
70 Torsion 7 6 5 16 177.82712 -0.00003
71 Torsion 7 6 8 9 43.63734 0.00001
72 Torsion 7 6 8 10 -138.32308 0.00002
73 Torsion 7 6 11 18 23.44512 -0.00002
74 Torsion 7 6 11 19 -96.72476 -0.00000
75 Torsion 8 6 5 15 178.37993 -0.00003
76 Torsion 8 6 5 16 -65.65878 -0.00001
77 Torsion 8 6 11 18 -95.01240 -0.00002
78 Torsion 8 6 11 19 144.81772 -0.00000
79 Torsion 9 8 6 11 165.73201 -0.00001
80 Torsion 9 8 10 17 -177.31971 0.00002
81 Torsion 10 8 6 11 -16.22842 -0.00000
82 Torsion 11 6 5 15 -61.99596 -0.00003
83 Torsion 11 6 5 16 53.96533 -0.00000
84 Torsion 13 4 5 15 55.01382 -0.00005
85 Torsion 13 4 5 16 -62.09567 -0.00004
86 Torsion 14 4 5 15 174.44539 -0.00005
87 Torsion 14 4 5 16 57.33590 -0.00004
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20768E-06
Largest S eigenvalue : 6.20768E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 933.7
Time prior to 1st pass: 933.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176191322 -1.12D+03 3.30D-05 5.89D-05 939.6
d= 0,ls=0.0,diis 2 -551.6176274898 -8.36D-06 9.69D-06 6.82D-06 945.5
d= 0,ls=0.0,diis 3 -551.6176271642 3.26D-07 5.43D-06 1.38D-05 951.4
Total DFT energy = -551.617627164183
One electron energy = -1889.605103577844
Coulomb energy = 836.414213473844
Exchange-Corr. energy = -71.666363380827
Nuclear repulsion energy = 573.239626320644
Numeric. integr. density = 78.000036195271
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056991D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263954D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397208 10 O s 219 0.250967 9 O s
252 0.245174 10 O s 190 0.228727 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226771D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390549 1 O s 64 0.263113 3 O s
10 0.234724 1 O s 35 0.233380 2 C s
68 0.154503 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174890D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403822 9 O s 248 -0.307771 10 O s
223 0.298091 9 O s 252 -0.200814 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138945D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395091 3 O s 6 -0.330016 1 O s
68 0.271021 3 O s 10 -0.214287 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053039D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419120 11 N s 281 0.227322 11 N s
151 0.223514 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240945D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304929 5 C s 93 0.265851 4 C s
277 -0.173996 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335211D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288522 6 C s 93 0.263438 4 C s
190 -0.162228 8 C s 277 0.162144 11 N s
Vector 18 Occ=2.000000D+00 E=-7.587852D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298400 5 C s 190 -0.203543 8 C s
93 -0.167341 4 C s 35 -0.163636 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216004D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259293 10 O px 190 -0.191444 8 C s
245 0.174476 10 O px 253 0.164916 10 O px
155 0.155665 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957042D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285149 1 O py 35 0.250062 2 C s
4 0.191827 1 O py 12 0.175830 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435999D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155071 8 C s
Vector 22 Occ=2.000000D+00 E=-6.230717D-01
MO Center= 1.4D+00, 5.0D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168121 11 N pz 362 0.162452 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027233D-01
MO Center= 8.8D-01, -3.7D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181669 11 N px 152 0.167636 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915814D-01
MO Center= -3.4D-01, 3.7D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177005 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772421D-01
MO Center= 1.5D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201778 9 O px 101 0.155415 4 C s
224 0.150661 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534214D-01
MO Center= 4.6D-01, -7.2D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177037 10 O pz 191 0.172645 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423196D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.247202 4 C s 9 -0.186163 1 O pz
66 0.158907 3 O py 159 -0.154301 6 C s
43 -0.153203 2 C s
Vector 28 Occ=2.000000D+00 E=-5.317605D-01
MO Center= -5.4D-01, 7.2D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225708 4 C s 159 -0.177772 6 C s
36 -0.161631 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221896D-01
MO Center= -2.9D-01, 5.5D-01, 5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171340 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939398D-01
MO Center= -3.9D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.177654 5 C s 159 0.162159 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793743D-01
MO Center= -1.5D-01, -2.6D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.247677 6 C s 130 0.235236 5 C s
198 -0.213758 8 C s 250 0.177942 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632234D-01
MO Center= 3.2D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.174345 8 C s 101 0.150449 4 C s
Vector 33 Occ=2.000000D+00 E=-4.484081D-01
MO Center= -1.5D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221110 5 C px 94 0.210027 4 C px
127 -0.182131 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303124D-01
MO Center= -7.6D-01, 6.9D-01, 6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203657 1 O pz 13 0.164238 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176706D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.357652 4 C s 159 -0.336010 6 C s
222 -0.249611 9 O pz 251 0.229125 10 O pz
226 -0.224931 9 O pz 255 0.215210 10 O pz
130 -0.204525 5 C s 218 -0.167057 9 O pz
155 -0.155710 6 C s 247 0.153077 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.999107D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.202654 11 N pz 284 0.196838 11 N pz
221 0.195815 9 O py 225 0.188901 9 O py
283 0.158868 11 N py 281 -0.152765 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882831D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286622 3 O px 7 0.260867 1 O px
11 0.255663 1 O px 69 -0.251277 3 O px
61 -0.191575 3 O px 3 0.175459 1 O px
Vector 38 Occ=2.000000D+00 E=-3.625071D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222595 9 O py 225 0.220241 9 O py
281 0.184271 11 N s 155 0.170066 6 C s
280 -0.162788 11 N pz 279 -0.160423 11 N py
283 -0.160973 11 N py 284 -0.160733 11 N pz
217 0.152059 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476282D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444555 4 C s 67 -0.343098 3 O pz
71 -0.316356 3 O pz 159 -0.281898 6 C s
63 -0.233217 3 O pz 43 -0.199616 2 C s
Vector 40 Occ=0.000000D+00 E=-2.267196D-02
MO Center= 3.3D+00, 4.4D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.861028 2 C s 159 1.758782 6 C s
160 1.388148 6 C px 364 -1.188171 18 H s
130 1.128069 5 C s 374 -1.048197 19 H s
198 0.864841 8 C s 344 -0.775435 16 H s
334 -0.703813 15 H s 101 -0.679023 4 C s
Vector 41 Occ=0.000000D+00 E=-3.271455D-03
MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.476969 4 C s 344 -2.285217 16 H s
198 2.214156 8 C s 314 -1.673138 13 H s
159 -1.403188 6 C s 364 1.217324 18 H s
178 1.131200 7 H s 133 -0.848702 5 C pz
161 0.838470 6 C py 103 0.600620 4 C py
Vector 42 Occ=0.000000D+00 E= 5.806356D-03
MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.491400 8 C s 334 2.353868 15 H s
161 1.796437 6 C py 130 -1.753307 5 C s
354 -1.439752 17 H s 131 -1.410137 5 C px
133 -1.412914 5 C pz 159 -1.385886 6 C s
43 -1.360684 2 C s 344 -1.317776 16 H s
Vector 43 Occ=0.000000D+00 E= 8.058209D-03
MO Center= 6.7D-01, 1.6D-01, -8.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.043845 8 C s 178 2.938131 7 H s
374 -1.909653 19 H s 43 -1.891742 2 C s
162 -1.638159 6 C pz 130 1.272390 5 C s
200 -1.213243 8 C py 324 1.111033 14 H s
314 0.978167 13 H s 159 0.957911 6 C s
Vector 44 Occ=0.000000D+00 E= 1.936282D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.131430 4 C s 354 2.081380 17 H s
314 -1.859318 13 H s 198 -1.243593 8 C s
159 -1.206206 6 C s 199 -1.004151 8 C px
103 0.799683 4 C py 324 -0.776952 14 H s
43 0.752082 2 C s 131 0.737922 5 C px
Vector 45 Occ=0.000000D+00 E= 3.237891D-02
MO Center= -4.7D-01, 6.9D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.255054 6 C s 101 -6.789022 4 C s
130 5.632497 5 C s 198 -5.607253 8 C s
324 3.867990 14 H s 314 -3.003985 13 H s
344 -2.991204 16 H s 103 2.974398 4 C py
374 2.332779 19 H s 131 -2.242714 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326468D-02
MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.393062 4 C s 159 -4.867590 6 C s
178 4.056488 7 H s 160 3.487852 6 C px
344 2.996908 16 H s 314 -2.660683 13 H s
364 -2.160963 18 H s 133 2.083394 5 C pz
43 -1.968879 2 C s 130 -1.714476 5 C s
Vector 47 Occ=0.000000D+00 E= 3.625020D-02
MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.781291 4 C s 198 -5.455791 8 C s
43 -3.833555 2 C s 314 3.427560 13 H s
334 3.270654 15 H s 324 -2.745840 14 H s
344 -2.614076 16 H s 130 2.596253 5 C s
103 -2.527657 4 C py 354 2.355226 17 H s
Vector 48 Occ=0.000000D+00 E= 4.713827D-02
MO Center= -1.2D-01, -6.8D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.570911 2 C s 198 6.145476 8 C s
130 -5.464356 5 C s 101 -5.085614 4 C s
334 4.688567 15 H s 324 4.556485 14 H s
103 3.180667 4 C py 304 -3.095054 12 H s
344 -3.029484 16 H s 161 2.849814 6 C py
Vector 49 Occ=0.000000D+00 E= 4.948516D-02
MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.856235 4 C s 178 -4.209935 7 H s
131 3.228752 5 C px 344 -3.217100 16 H s
162 3.152131 6 C pz 132 -3.062461 5 C py
334 2.889143 15 H s 102 1.951252 4 C px
133 -1.702824 5 C pz 200 -1.566372 8 C py
Vector 50 Occ=0.000000D+00 E= 5.498747D-02
MO Center= -2.3D-01, 5.4D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.449245 2 C s 198 -3.739936 8 C s
285 3.383143 11 N s 334 3.116051 15 H s
160 -2.915241 6 C px 178 -2.686815 7 H s
200 -2.409219 8 C py 131 2.322934 5 C px
132 -2.184853 5 C py 161 -2.152763 6 C py
Vector 51 Occ=0.000000D+00 E= 6.715787D-02
MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.475543 8 C s 43 -5.680230 2 C s
178 -4.466776 7 H s 159 -3.862173 6 C s
101 3.678475 4 C s 314 -3.503866 13 H s
161 3.474503 6 C py 130 -3.425916 5 C s
334 3.174749 15 H s 364 3.138554 18 H s
Vector 52 Occ=0.000000D+00 E= 7.892407D-02
MO Center= 6.7D-01, -1.9D-01, -2.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.532786 11 N s 101 -5.320173 4 C s
131 -3.946426 5 C px 160 -3.490750 6 C px
178 3.065133 7 H s 198 -2.879050 8 C s
324 -2.841822 14 H s 374 2.113568 19 H s
200 -2.020304 8 C py 130 -1.929880 5 C s
Vector 53 Occ=0.000000D+00 E= 8.277058D-02
MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.109461 4 C s 43 -11.079649 2 C s
130 4.127163 5 C s 46 3.531228 2 C pz
104 3.309051 4 C pz 162 3.305397 6 C pz
200 -3.186097 8 C py 160 -3.164171 6 C px
45 3.116033 2 C py 285 2.667641 11 N s
Vector 54 Occ=0.000000D+00 E= 9.070548D-02
MO Center= 6.1D-02, -1.4D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.675798 4 C s 159 -8.380882 6 C s
43 -7.814266 2 C s 160 -7.482331 6 C px
285 6.327589 11 N s 324 3.927916 14 H s
178 3.814554 7 H s 130 -2.909545 5 C s
198 -2.902989 8 C s 46 2.768154 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.478770D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.972153 8 C s 43 9.197610 2 C s
130 -8.185456 5 C s 161 7.921093 6 C py
101 -6.786485 4 C s 104 -5.387005 4 C pz
200 3.718256 8 C py 159 -3.450799 6 C s
199 3.121092 8 C px 324 -2.830064 14 H s
Vector 56 Occ=0.000000D+00 E= 9.941580D-02
MO Center= -4.8D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.399302 6 C s 101 6.339524 4 C s
43 4.305857 2 C s 130 -3.724119 5 C s
161 -3.720065 6 C py 102 3.099806 4 C px
131 3.093163 5 C px 200 2.736398 8 C py
72 -2.705731 3 O s 44 1.776882 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041752D-01
MO Center= -5.3D-01, 1.5D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.368718 4 C s 159 -9.382706 6 C s
131 8.086680 5 C px 162 5.495265 6 C pz
102 4.561261 4 C px 43 -3.645049 2 C s
201 -3.631801 8 C pz 161 -3.599000 6 C py
46 3.134170 2 C pz 178 -2.570026 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096857D-01
MO Center= 5.8D-01, 2.1D-01, -9.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.446783 6 C s 130 15.571752 5 C s
198 -14.462496 8 C s 101 -11.745826 4 C s
160 7.935922 6 C px 285 -7.279879 11 N s
162 -5.509000 6 C pz 199 -5.075750 8 C px
102 -4.748507 4 C px 200 -4.285983 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184974D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.987866 8 C s 43 10.680097 2 C s
161 4.490827 6 C py 314 -4.237789 13 H s
101 -3.937408 4 C s 132 3.925638 5 C py
334 -3.683100 15 H s 133 -3.640289 5 C pz
344 -3.624855 16 H s 200 3.237607 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235245D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.338345 4 C s 159 -16.127542 6 C s
131 8.715555 5 C px 178 7.562204 7 H s
130 -7.022077 5 C s 43 -5.078147 2 C s
162 -3.485490 6 C pz 102 3.447282 4 C px
304 2.563950 12 H s 133 2.499131 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.305149D-01
MO Center= 5.5D-01, 3.5D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.207593 2 C s 198 -17.256691 8 C s
104 -8.586224 4 C pz 161 -8.078505 6 C py
159 7.474113 6 C s 131 7.083895 5 C px
101 -5.833255 4 C s 178 -5.667424 7 H s
130 5.120960 5 C s 133 5.016892 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355380D-01
MO Center= -6.5D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.198557 8 C s 130 -8.129455 5 C s
178 6.627625 7 H s 132 5.597576 5 C py
159 -5.543782 6 C s 101 -5.490136 4 C s
161 5.355179 6 C py 334 -4.800822 15 H s
43 4.311105 2 C s 102 4.258700 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398472D-01
MO Center= 7.0D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.397550 8 C s 159 24.967223 6 C s
130 18.944338 5 C s 101 -17.589102 4 C s
161 -10.813674 6 C py 162 -9.416614 6 C pz
131 -8.335950 5 C px 285 -7.219530 11 N s
133 6.823061 5 C pz 199 -6.812478 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438989D-01
MO Center= 2.7D-02, 1.7D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.513745 8 C s 101 21.016308 4 C s
159 -18.315086 6 C s 43 -16.398123 2 C s
130 -11.424299 5 C s 161 7.994191 6 C py
46 6.623457 2 C pz 200 6.595806 8 C py
104 5.484228 4 C pz 344 5.364864 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475500D-01
MO Center= -4.5D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.443725 14 H s 103 8.104038 4 C py
101 -7.831020 4 C s 130 -5.597636 5 C s
314 -4.620513 13 H s 43 4.246022 2 C s
199 4.148041 8 C px 344 3.827851 16 H s
162 -3.320702 6 C pz 133 3.079511 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.512698D-01
MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.390486 4 C s 43 -7.987605 2 C s
178 -7.948246 7 H s 162 7.659990 6 C pz
132 -6.546502 5 C py 103 6.211752 4 C py
160 6.182285 6 C px 285 -5.620745 11 N s
133 -5.075616 5 C pz 314 -4.841476 13 H s
Vector 67 Occ=0.000000D+00 E= 1.616548D-01
MO Center= 1.8D-02, 2.0D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.918486 4 C s 198 8.159711 8 C s
344 7.731763 16 H s 324 -7.108781 14 H s
132 6.939311 5 C py 159 -5.962012 6 C s
133 5.409089 5 C pz 160 5.133571 6 C px
334 -5.093721 15 H s 103 -4.000794 4 C py
Vector 68 Occ=0.000000D+00 E= 1.654318D-01
MO Center= -1.7D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.891217 2 C s 198 -15.909073 8 C s
102 12.455003 4 C px 161 -9.298614 6 C py
160 8.571418 6 C px 159 -8.366768 6 C s
131 7.367015 5 C px 46 -7.035266 2 C pz
133 5.947682 5 C pz 104 -5.413760 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.682130D-01
MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.753030 4 C s 159 -18.606615 6 C s
43 -15.698668 2 C s 131 7.624377 5 C px
161 -5.964337 6 C py 102 5.799714 4 C px
198 -5.560912 8 C s 104 4.814614 4 C pz
133 4.350479 5 C pz 46 3.683705 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741293D-01
MO Center= 1.9D-01, 8.5D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.690036 2 C s 130 -23.939141 5 C s
159 -20.811124 6 C s 198 14.995071 8 C s
131 8.935481 5 C px 102 8.421355 4 C px
334 6.904293 15 H s 132 -6.285741 5 C py
324 5.496848 14 H s 103 5.392463 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813187D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.938884 4 C s 43 -19.251812 2 C s
159 -14.325334 6 C s 132 -9.666265 5 C py
104 8.131977 4 C pz 103 7.137524 4 C py
131 6.104328 5 C px 162 6.017301 6 C pz
334 4.992244 15 H s 46 4.467521 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985454D-01
MO Center= 1.8D+00, 6.5D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.846505 4 C s 159 -25.098087 6 C s
131 13.968643 5 C px 130 -11.338440 5 C s
102 9.598286 4 C px 198 6.654851 8 C s
178 5.971604 7 H s 133 3.847625 5 C pz
334 -3.700048 15 H s 132 -3.124745 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028098D-01
MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.537493 4 C s 159 -32.721343 6 C s
198 20.311936 8 C s 130 -18.084277 5 C s
131 15.033101 5 C px 162 12.111633 6 C pz
43 -9.041891 2 C s 102 8.739549 4 C px
285 6.829267 11 N s 178 -6.586052 7 H s
Vector 74 Occ=0.000000D+00 E= 2.131114D-01
MO Center= 1.0D+00, -3.2D-03, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.025971 4 C s 43 -28.081153 2 C s
198 -27.040493 8 C s 130 12.271089 5 C s
132 -10.334038 5 C py 161 -10.215536 6 C py
285 9.110611 11 N s 162 8.971805 6 C pz
104 8.455190 4 C pz 131 8.253089 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186161D-01
MO Center= 1.0D+00, -2.0D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.915403 8 C s 101 14.166522 4 C s
285 -9.058562 11 N s 160 7.518173 6 C px
162 7.475107 6 C pz 178 -7.312082 7 H s
43 -7.222854 2 C s 155 6.261810 6 C s
200 5.118655 8 C py 159 -4.784943 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265391D-01
MO Center= 3.4D-01, 8.8D-02, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.887952 2 C s 161 -6.476463 6 C py
198 -6.277737 8 C s 159 -5.849549 6 C s
101 5.295973 4 C s 162 -4.376859 6 C pz
14 -4.029091 1 O s 131 3.996607 5 C px
102 3.974512 4 C px 199 -3.954749 8 C px
Vector 77 Occ=0.000000D+00 E= 2.335022D-01
MO Center= -3.0D-01, -6.6D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.626654 8 C s 130 -10.751718 5 C s
159 -9.054373 6 C s 161 7.539825 6 C py
43 5.520058 2 C s 133 -4.652652 5 C pz
194 -3.695215 8 C s 160 3.420237 6 C px
200 3.191212 8 C py 126 2.591415 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420993D-01
MO Center= -1.6D-01, 5.5D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.862963 4 C s 43 14.069898 2 C s
198 10.385859 8 C s 104 -8.388478 4 C pz
130 -8.256933 5 C s 132 7.098545 5 C py
133 6.103471 5 C pz 334 -4.599411 15 H s
343 3.823354 16 H s 344 3.741171 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453176D-01
MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.156336 2 C s 101 -11.250744 4 C s
159 5.408938 6 C s 39 5.219853 2 C s
285 5.100589 11 N s 198 -5.027306 8 C s
14 -4.629724 1 O s 194 -4.550726 8 C s
46 -3.074821 2 C pz 227 2.911671 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549872D-01
MO Center= -4.5D-01, 3.1D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.656476 8 C s 43 -12.402870 2 C s
161 8.407536 6 C py 285 -5.381724 11 N s
101 4.877497 4 C s 103 4.609088 4 C py
133 -4.508030 5 C pz 131 -4.139554 5 C px
104 3.952333 4 C pz 160 3.649162 6 C px
Vector 81 Occ=0.000000D+00 E= 2.624487D-01
MO Center= 9.5D-02, 1.0D+00, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.972237 2 C s 101 -14.169182 4 C s
130 -10.891806 5 C s 131 9.880638 5 C px
104 -9.302312 4 C pz 46 -7.694736 2 C pz
344 -6.551493 16 H s 102 6.412397 4 C px
14 -5.934606 1 O s 44 5.821012 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654426D-01
MO Center= 2.7D-01, 4.0D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.920130 6 C s 130 13.714065 5 C s
101 -12.646370 4 C s 198 -10.537973 8 C s
285 -9.217342 11 N s 103 7.691656 4 C py
43 5.668269 2 C s 132 -5.475724 5 C py
126 -5.398132 5 C s 178 -5.102282 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728921D-01
MO Center= 9.3D-01, -7.6D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.741972 6 C s 285 -10.062851 11 N s
101 -9.405100 4 C s 178 -6.145273 7 H s
131 -5.941316 5 C px 160 5.924034 6 C px
130 5.748296 5 C s 198 4.703423 8 C s
133 -4.187355 5 C pz 161 3.858855 6 C py
Vector 84 Occ=0.000000D+00 E= 2.827222D-01
MO Center= 2.7D-01, -6.6D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.903403 4 C s 159 -25.773789 6 C s
43 -19.332768 2 C s 198 16.278501 8 C s
130 -11.341606 5 C s 162 9.026624 6 C pz
104 8.826521 4 C pz 161 8.702855 6 C py
285 6.879840 11 N s 131 6.409176 5 C px
Vector 85 Occ=0.000000D+00 E= 2.907452D-01
MO Center= 3.5D-01, -2.5D-01, -5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.055240 8 C s 159 -24.224111 6 C s
130 -19.212952 5 C s 101 19.111137 4 C s
285 14.117576 11 N s 162 12.320853 6 C pz
160 -10.195022 6 C px 43 -8.482982 2 C s
161 8.120848 6 C py 178 -7.654607 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948490D-01
MO Center= -3.3D-01, 7.7D-02, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.298560 4 C s 159 -34.473599 6 C s
198 22.309882 8 C s 130 -18.062066 5 C s
43 -12.384510 2 C s 131 6.861120 5 C px
285 6.791585 11 N s 200 6.239687 8 C py
102 5.662564 4 C px 104 4.595660 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.012616D-01
MO Center= -2.4D-01, -4.3D-01, -9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.316489 4 C s 43 -13.193894 2 C s
160 -7.989221 6 C px 103 7.521989 4 C py
285 7.321767 11 N s 159 -6.047231 6 C s
324 6.049333 14 H s 198 -5.905815 8 C s
132 -5.856286 5 C py 162 5.355896 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077692D-01
MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.924542 11 N s 198 -5.038880 8 C s
200 -4.342712 8 C py 131 -4.252212 5 C px
353 -3.857638 17 H s 101 -3.338949 4 C s
103 -3.237144 4 C py 363 -3.213830 18 H s
159 3.145788 6 C s 43 2.907200 2 C s
Vector 89 Occ=0.000000D+00 E= 3.111941D-01
MO Center= -2.4D-01, -6.5D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.899902 4 C s 159 -11.920302 6 C s
198 10.922689 8 C s 160 6.626596 6 C px
285 -6.190513 11 N s 43 -6.089331 2 C s
161 6.025618 6 C py 103 -5.815538 4 C py
130 -5.170993 5 C s 303 4.939015 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159317D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.597121 4 C s 159 -8.798185 6 C s
43 -8.446416 2 C s 160 7.224383 6 C px
198 4.756277 8 C s 130 -4.390630 5 C s
14 3.766377 1 O s 324 -3.725412 14 H s
39 -3.577169 2 C s 194 -3.562801 8 C s
Vector 91 Occ=0.000000D+00 E= 3.229310D-01
MO Center= -2.3D-01, -4.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.002849 4 C s 162 8.608840 6 C pz
198 -7.500090 8 C s 159 -6.924816 6 C s
43 -6.472249 2 C s 324 -4.526777 14 H s
161 -4.466981 6 C py 178 -4.276812 7 H s
256 4.060708 10 O s 103 -3.760067 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285591D-01
MO Center= -3.5D-01, 2.6D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.939309 4 C s 43 -24.097270 2 C s
159 -15.129354 6 C s 162 9.516447 6 C pz
160 -8.382050 6 C px 198 7.846077 8 C s
303 7.100314 12 H s 131 5.994242 5 C px
104 5.231771 4 C pz 14 -4.559078 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319401D-01
MO Center= -1.0D-01, 1.0D+00, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.036832 4 C s 43 -10.816605 2 C s
162 -6.295903 6 C pz 178 5.517261 7 H s
130 5.323727 5 C s 159 -5.157699 6 C s
256 -4.971248 10 O s 103 -4.667300 4 C py
39 -4.530952 2 C s 160 4.024296 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410517D-01
MO Center= -8.0D-01, -6.0D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.643614 8 C s 43 -8.677227 2 C s
161 8.613687 6 C py 103 8.555896 4 C py
314 -6.776227 13 H s 102 -6.657356 4 C px
130 -4.266723 5 C s 201 4.281359 8 C pz
160 -4.242769 6 C px 131 -4.120244 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422408D-01
MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.575262 4 C s 159 -18.212451 6 C s
198 16.755699 8 C s 130 -9.102712 5 C s
160 8.021885 6 C px 285 -7.131542 11 N s
161 4.936508 6 C py 102 4.621853 4 C px
256 -4.013561 10 O s 162 3.470254 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565193D-01
MO Center= -7.9D-01, 9.0D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.356110 11 N s 43 7.856958 2 C s
178 6.145627 7 H s 162 -5.842420 6 C pz
46 -5.466614 2 C pz 101 5.270244 4 C s
102 5.167437 4 C px 131 5.180729 5 C px
160 -5.057802 6 C px 227 -4.414448 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656005D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.705435 2 C s 285 12.771548 11 N s
101 -12.654775 4 C s 130 -5.680677 5 C s
160 -5.309761 6 C px 104 -5.049753 4 C pz
103 4.284734 4 C py 303 3.599709 12 H s
353 -3.414529 17 H s 178 -3.272297 7 H s
Vector 98 Occ=0.000000D+00 E= 3.773091D-01
MO Center= -6.3D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.607622 5 C s 198 -26.434113 8 C s
159 23.586250 6 C s 43 -18.326579 2 C s
101 16.541938 4 C s 161 -9.324347 6 C py
285 -8.416640 11 N s 178 -6.700418 7 H s
46 6.413568 2 C pz 177 -6.393703 7 H s
Vector 99 Occ=0.000000D+00 E= 3.840776D-01
MO Center= -3.7D-01, 1.1D+00, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.316631 2 C s 130 -14.024114 5 C s
159 -12.760677 6 C s 198 7.117138 8 C s
72 -7.055343 3 O s 102 5.802198 4 C px
131 5.237652 5 C px 46 -4.949745 2 C pz
285 -4.626392 11 N s 324 4.484405 14 H s
Vector 100 Occ=0.000000D+00 E= 3.935241D-01
MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.317327 4 C s 159 -25.745713 6 C s
256 14.664664 10 O s 198 -13.729029 8 C s
131 12.636919 5 C px 102 10.527986 4 C px
285 10.300771 11 N s 162 9.193781 6 C pz
132 -8.224477 5 C py 130 -7.533045 5 C s
Vector 101 Occ=0.000000D+00 E= 4.032913D-01
MO Center= -5.1D-01, -6.7D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.306048 4 C s 159 -17.072771 6 C s
285 10.601210 11 N s 130 -10.079749 5 C s
162 8.806415 6 C pz 256 8.198157 10 O s
43 -7.663169 2 C s 132 -6.927168 5 C py
131 6.382507 5 C px 103 5.761888 4 C py
Vector 102 Occ=0.000000D+00 E= 4.142868D-01
MO Center= 3.0D-02, -3.2D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.884416 4 C s 159 -21.849248 6 C s
198 -15.590317 8 C s 285 14.726372 11 N s
131 11.628454 5 C px 102 10.203005 4 C px
161 -8.862085 6 C py 14 -8.778508 1 O s
43 8.514779 2 C s 227 7.141082 9 O s
Vector 103 Occ=0.000000D+00 E= 4.212236D-01
MO Center= -4.8D-01, -1.7D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.257419 2 C s 101 -21.877398 4 C s
14 -14.944698 1 O s 303 8.786742 12 H s
39 7.603975 2 C s 159 7.335823 6 C s
227 -4.918709 9 O s 45 -4.479316 2 C py
285 -4.212165 11 N s 46 -3.980875 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350587D-01
MO Center= -2.1D-01, 2.7D-01, 7.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.407869 4 C s 159 -11.773686 6 C s
14 -5.745711 1 O s 102 5.015512 4 C px
130 -4.838405 5 C s 285 4.673464 11 N s
126 -4.622533 5 C s 131 4.591221 5 C px
132 -4.581028 5 C py 256 -3.054013 10 O s
Vector 105 Occ=0.000000D+00 E= 4.500343D-01
MO Center= 1.7D-01, -4.7D-01, -1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.940414 4 C s 285 8.330773 11 N s
256 -5.773632 10 O s 162 5.081689 6 C pz
39 4.896165 2 C s 160 -4.763360 6 C px
43 -4.669084 2 C s 303 -4.562104 12 H s
198 4.434661 8 C s 159 -4.408256 6 C s
Vector 106 Occ=0.000000D+00 E= 4.651109D-01
MO Center= -5.1D-01, 3.4D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.892836 2 C s 14 -8.136856 1 O s
198 -8.165839 8 C s 285 -6.732330 11 N s
39 6.064541 2 C s 103 5.773763 4 C py
227 5.505451 9 O s 132 -5.290495 5 C py
101 -5.099390 4 C s 160 4.803140 6 C px
Vector 107 Occ=0.000000D+00 E= 4.701047D-01
MO Center= -1.7D-01, 3.2D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.798852 8 C s 159 -23.035061 6 C s
130 -20.497119 5 C s 101 12.610782 4 C s
97 10.479326 4 C s 200 8.232470 8 C py
161 7.537191 6 C py 227 -6.572387 9 O s
194 5.683751 8 C s 131 5.401317 5 C px
Vector 108 Occ=0.000000D+00 E= 4.762711D-01
MO Center= 9.4D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.297021 8 C s 256 -5.934281 10 O s
194 5.551501 8 C s 126 4.734418 5 C s
155 4.751859 6 C s 200 3.880851 8 C py
161 3.775222 6 C py 227 -3.660971 9 O s
285 -3.561597 11 N s 353 3.456426 17 H s
Vector 109 Occ=0.000000D+00 E= 4.958646D-01
MO Center= -8.0D-01, 8.9D-01, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.562967 3 O s 39 -5.495780 2 C s
43 -5.199313 2 C s 155 4.555697 6 C s
101 -4.483196 4 C s 133 -4.497425 5 C pz
103 4.355425 4 C py 41 -3.435960 2 C py
194 -3.433340 8 C s 344 -3.382274 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044018D-01
MO Center= -2.5D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.994391 2 C s 155 9.083399 6 C s
194 -7.144454 8 C s 133 -5.731172 5 C pz
39 5.521255 2 C s 14 -5.067617 1 O s
344 -4.305728 16 H s 72 -4.106643 3 O s
131 3.695909 5 C px 162 3.462921 6 C pz
center of mass
--------------
x = -0.04300972 y = -0.02411400 z = 0.03888440
moments of inertia (a.u.)
------------------
1479.141159118030 512.905294632208 420.173432517673
512.905294632208 1520.956527619990 -315.596088072643
420.173432517673 -315.596088072643 2184.762553971379
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.091777 -0.268102 -0.268102 2.627981
1 0 1 0 0.117579 -0.524395 -0.524395 1.166370
1 0 0 1 -1.016536 -0.169529 -0.169529 -0.677477
2 2 0 0 -40.033509 -326.200251 -326.200251 612.366992
2 1 1 0 3.635467 131.753119 131.753119 -259.870771
2 1 0 1 5.542673 108.771900 108.771900 -212.001128
2 0 2 0 -54.008088 -305.939733 -305.939733 557.871378
2 0 1 1 -6.568639 -78.429629 -78.429629 150.290620
2 0 0 2 -46.800272 -134.806135 -134.806135 222.811997
Line search:
step= 1.00 grad=-2.7D-06 hess= 2.2D-06 energy= -551.617627 mode=accept
new step= 1.00 predicted energy= -551.617627
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.72324292 0.13235395 1.45718760
2 C 6.0000 -1.51623523 1.24730907 0.74850147
3 O 8.0000 -1.63157814 2.33107885 1.24580022
4 C 6.0000 -1.07904441 1.05718670 -0.69526167
5 C 6.0000 0.44949405 1.00638817 -0.79544225
6 C 6.0000 1.12893893 -0.10110142 0.02565914
7 H 1.0000 0.87755247 0.02918665 1.07985649
8 C 6.0000 0.57145226 -1.46237747 -0.39657838
9 O 8.0000 -0.52844461 -1.84357770 -0.07811788
10 O 8.0000 1.36576137 -2.17846355 -1.17146955
11 N 7.0000 2.57223322 -0.07736477 -0.21806337
12 H 1.0000 -1.48918843 -0.65855064 0.93580438
13 H 1.0000 -1.43264347 1.92288884 -1.24895100
14 H 1.0000 -1.52509529 0.16155972 -1.12286475
15 H 1.0000 0.85111688 1.95965278 -0.44723989
16 H 1.0000 0.73940064 0.88741881 -1.84176193
17 H 1.0000 2.20037417 -1.67240083 -1.24151862
18 H 1.0000 3.09518265 -0.32889284 0.61098673
19 H 1.0000 2.88073636 0.84234452 -0.50484642
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.2396263206
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6279809618 1.1663697348 -0.6774774610
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20768E-06
Largest S eigenvalue : 6.20768E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 951.6
Time prior to 1st pass: 951.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176283408 -1.12D+03 1.27D-06 8.51D-08 957.6
d= 0,ls=0.0,diis 2 -551.6176283493 -8.43D-09 1.23D-06 1.11D-07 963.5
Total DFT energy = -551.617628349271
One electron energy = -1889.606358410617
Coulomb energy = 836.415149329134
Exchange-Corr. energy = -71.666045588432
Nuclear repulsion energy = 573.239626320644
Numeric. integr. density = 78.000036191098
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056992D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263958D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397217 10 O s 219 0.250953 9 O s
252 0.245179 10 O s 190 0.228726 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226779D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390635 1 O s 64 0.263003 3 O s
10 0.234776 1 O s 35 0.233364 2 C s
68 0.154427 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174890D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403832 9 O s 248 -0.307760 10 O s
223 0.298093 9 O s 252 -0.200807 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138937D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395149 3 O s 6 -0.329920 1 O s
68 0.271055 3 O s 10 -0.214229 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053042D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419120 11 N s 281 0.227320 11 N s
151 0.223518 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240998D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304927 5 C s 93 0.265855 4 C s
277 -0.173997 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335265D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288521 6 C s 93 0.263437 4 C s
190 -0.162227 8 C s 277 0.162150 11 N s
Vector 18 Occ=2.000000D+00 E=-7.587897D-01
MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298403 5 C s 190 -0.203545 8 C s
93 -0.167332 4 C s 35 -0.163639 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216046D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259286 10 O px 190 -0.191434 8 C s
245 0.174471 10 O px 253 0.164911 10 O px
155 0.155655 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957170D-01
MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285158 1 O py 35 0.250036 2 C s
4 0.191834 1 O py 12 0.175834 1 O py
Vector 21 Occ=2.000000D+00 E=-6.436049D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155068 8 C s
Vector 22 Occ=2.000000D+00 E=-6.230748D-01
MO Center= 1.4D+00, 5.0D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168114 11 N pz 362 0.162451 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027253D-01
MO Center= 8.8D-01, -3.7D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181677 11 N px 152 0.167639 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915845D-01
MO Center= -3.4D-01, 3.7D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177006 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772448D-01
MO Center= 1.5D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201772 9 O px 101 0.155405 4 C s
224 0.150656 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534219D-01
MO Center= 4.6D-01, -7.2D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177028 10 O pz 191 0.172655 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423187D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.247401 4 C s 9 -0.186197 1 O pz
66 0.158762 3 O py 159 -0.154454 6 C s
43 -0.153277 2 C s
Vector 28 Occ=2.000000D+00 E=-5.317580D-01
MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225468 4 C s 159 -0.177584 6 C s
36 -0.161669 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221871D-01
MO Center= -2.9D-01, 5.5D-01, 5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171370 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939457D-01
MO Center= -3.9D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.177702 5 C s 159 0.162220 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793780D-01
MO Center= -1.5D-01, -2.7D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.247655 6 C s 130 0.235208 5 C s
198 -0.213757 8 C s 250 0.177966 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632232D-01
MO Center= 3.2D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.174294 8 C s 101 0.150473 4 C s
Vector 33 Occ=2.000000D+00 E=-4.484142D-01
MO Center= -1.5D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221111 5 C px 94 0.210030 4 C px
127 -0.182135 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303186D-01
MO Center= -7.6D-01, 6.9D-01, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203663 1 O pz 13 0.164242 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176717D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.357633 4 C s 159 -0.335989 6 C s
222 -0.249604 9 O pz 251 0.229124 10 O pz
226 -0.224927 9 O pz 255 0.215208 10 O pz
130 -0.204513 5 C s 218 -0.167052 9 O pz
155 -0.155718 6 C s 247 0.153076 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.999112D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.202664 11 N pz 284 0.196853 11 N pz
221 0.195811 9 O py 225 0.188899 9 O py
283 0.158838 11 N py 281 -0.152766 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882792D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286639 3 O px 7 0.260839 1 O px
11 0.255635 1 O px 69 -0.251294 3 O px
61 -0.191585 3 O px 3 0.175441 1 O px
Vector 38 Occ=2.000000D+00 E=-3.625107D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222595 9 O py 225 0.220239 9 O py
281 0.184272 11 N s 155 0.170086 6 C s
280 -0.162801 11 N pz 279 -0.160411 11 N py
283 -0.160948 11 N py 284 -0.160752 11 N pz
217 0.152058 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476104D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444593 4 C s 67 -0.343113 3 O pz
71 -0.316376 3 O pz 159 -0.281916 6 C s
63 -0.233227 3 O pz 43 -0.199602 2 C s
Vector 40 Occ=0.000000D+00 E=-2.267195D-02
MO Center= 3.3D+00, 4.4D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.861023 2 C s 159 1.758913 6 C s
160 1.388192 6 C px 364 -1.188255 18 H s
130 1.128049 5 C s 374 -1.048086 19 H s
198 0.864923 8 C s 344 -0.775414 16 H s
334 -0.703660 15 H s 101 -0.679268 4 C s
Vector 41 Occ=0.000000D+00 E=-3.271598D-03
MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.477227 4 C s 344 -2.285316 16 H s
198 2.214270 8 C s 314 -1.672985 13 H s
159 -1.403318 6 C s 364 1.217246 18 H s
178 1.131269 7 H s 133 -0.848758 5 C pz
161 0.838457 6 C py 103 0.600491 4 C py
Vector 42 Occ=0.000000D+00 E= 5.805570D-03
MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.491081 8 C s 334 2.353590 15 H s
161 1.796359 6 C py 130 -1.753219 5 C s
354 -1.439599 17 H s 131 -1.410235 5 C px
133 -1.412713 5 C pz 159 -1.385776 6 C s
43 -1.360761 2 C s 344 -1.317354 16 H s
Vector 43 Occ=0.000000D+00 E= 8.057142D-03
MO Center= 6.7D-01, 1.6D-01, -8.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.044079 8 C s 178 2.938111 7 H s
374 -1.909586 19 H s 43 -1.891722 2 C s
162 -1.638134 6 C pz 130 1.272601 5 C s
200 -1.213310 8 C py 324 1.111133 14 H s
314 0.977907 13 H s 159 0.958064 6 C s
Vector 44 Occ=0.000000D+00 E= 1.936107D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.131333 4 C s 354 2.081558 17 H s
314 -1.859162 13 H s 198 -1.243778 8 C s
159 -1.206048 6 C s 199 -1.004162 8 C px
103 0.799663 4 C py 324 -0.776913 14 H s
43 0.752386 2 C s 131 0.738153 5 C px
Vector 45 Occ=0.000000D+00 E= 3.237793D-02
MO Center= -4.7D-01, 6.9D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.255967 6 C s 101 -6.790586 4 C s
130 5.632648 5 C s 198 -5.606847 8 C s
324 3.868034 14 H s 314 -3.003593 13 H s
344 -2.991903 16 H s 103 2.974315 4 C py
374 2.332904 19 H s 131 -2.242944 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326390D-02
MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.392746 4 C s 159 -4.865748 6 C s
178 4.056076 7 H s 160 3.487422 6 C px
344 2.995815 16 H s 314 -2.660812 13 H s
364 -2.161594 18 H s 133 2.082872 5 C pz
43 -1.970102 2 C s 130 -1.712588 5 C s
Vector 47 Occ=0.000000D+00 E= 3.624987D-02
MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.779582 4 C s 198 -5.456339 8 C s
43 -3.833662 2 C s 314 3.428189 13 H s
334 3.270537 15 H s 324 -2.745812 14 H s
344 -2.614590 16 H s 130 2.597046 5 C s
103 -2.527882 4 C py 354 2.355215 17 H s
Vector 48 Occ=0.000000D+00 E= 4.713721D-02
MO Center= -1.2D-01, -6.8D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.570375 2 C s 198 6.145499 8 C s
130 -5.464722 5 C s 101 -5.087786 4 C s
334 4.686941 15 H s 324 4.555772 14 H s
103 3.179688 4 C py 304 -3.096001 12 H s
344 -3.027550 16 H s 161 2.849646 6 C py
Vector 49 Occ=0.000000D+00 E= 4.948523D-02
MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.852767 4 C s 178 -4.211274 7 H s
131 3.228928 5 C px 344 -3.219069 16 H s
162 3.153229 6 C pz 132 -3.064043 5 C py
334 2.892327 15 H s 102 1.951749 4 C px
133 -1.704614 5 C pz 200 -1.565255 8 C py
Vector 50 Occ=0.000000D+00 E= 5.498717D-02
MO Center= -2.3D-01, 5.4D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.448888 2 C s 198 -3.740207 8 C s
285 3.383049 11 N s 334 3.115593 15 H s
160 -2.915055 6 C px 178 -2.686717 7 H s
200 -2.409384 8 C py 131 2.322960 5 C px
132 -2.184701 5 C py 161 -2.153008 6 C py
Vector 51 Occ=0.000000D+00 E= 6.715742D-02
MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.476234 8 C s 43 -5.679392 2 C s
178 -4.466693 7 H s 159 -3.862767 6 C s
101 3.678346 4 C s 314 -3.503793 13 H s
161 3.474773 6 C py 130 -3.426678 5 C s
334 3.175022 15 H s 364 3.138507 18 H s
Vector 52 Occ=0.000000D+00 E= 7.892340D-02
MO Center= 6.7D-01, -1.9D-01, -2.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.532688 11 N s 101 -5.319615 4 C s
131 -3.946224 5 C px 160 -3.490792 6 C px
178 3.065024 7 H s 198 -2.879681 8 C s
324 -2.842061 14 H s 374 2.113442 19 H s
200 -2.020639 8 C py 130 -1.929130 5 C s
Vector 53 Occ=0.000000D+00 E= 8.277097D-02
MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.109523 4 C s 43 -11.080954 2 C s
130 4.127860 5 C s 46 3.531630 2 C pz
104 3.309302 4 C pz 162 3.305299 6 C pz
200 -3.185980 8 C py 160 -3.164118 6 C px
45 3.115934 2 C py 285 2.667085 11 N s
Vector 54 Occ=0.000000D+00 E= 9.070465D-02
MO Center= 6.2D-02, -1.4D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.675533 4 C s 159 -8.381341 6 C s
43 -7.813683 2 C s 160 -7.482460 6 C px
285 6.328030 11 N s 324 3.928084 14 H s
178 3.814732 7 H s 130 -2.910164 5 C s
198 -2.903033 8 C s 46 2.767938 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.478677D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.972759 8 C s 43 9.198642 2 C s
130 -8.186564 5 C s 161 7.920567 6 C py
101 -6.785539 4 C s 104 -5.387074 4 C pz
200 3.718888 8 C py 159 -3.452316 6 C s
199 3.121034 8 C px 324 -2.829628 14 H s
Vector 56 Occ=0.000000D+00 E= 9.941552D-02
MO Center= -4.8D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.401818 6 C s 101 6.345983 4 C s
43 4.301860 2 C s 130 -3.723716 5 C s
161 -3.721840 6 C py 102 3.100819 4 C px
131 3.095126 5 C px 200 2.736213 8 C py
72 -2.705576 3 O s 44 1.776122 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041751D-01
MO Center= -5.3D-01, 1.5D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.367895 4 C s 159 -9.383122 6 C s
131 8.086713 5 C px 162 5.496103 6 C pz
102 4.561242 4 C px 43 -3.645131 2 C s
201 -3.632331 8 C pz 161 -3.598404 6 C py
46 3.133675 2 C pz 178 -2.570229 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096855D-01
MO Center= 5.8D-01, 2.1D-01, -9.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.444210 6 C s 130 15.571170 5 C s
198 -14.462845 8 C s 101 -11.741491 4 C s
160 7.936236 6 C px 285 -7.279714 11 N s
162 -5.508474 6 C pz 199 -5.075535 8 C px
102 -4.747387 4 C px 200 -4.285823 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184966D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.987254 8 C s 43 10.679909 2 C s
161 4.490738 6 C py 314 -4.237235 13 H s
101 -3.937464 4 C s 132 3.925709 5 C py
334 -3.683192 15 H s 133 -3.640369 5 C pz
344 -3.624841 16 H s 200 3.237413 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235233D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.336707 4 C s 159 -16.126021 6 C s
131 8.714625 5 C px 178 7.562921 7 H s
130 -7.021175 5 C s 43 -5.078275 2 C s
162 -3.486261 6 C pz 102 3.446947 4 C px
304 2.563852 12 H s 133 2.499113 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.305136D-01
MO Center= 5.5D-01, 3.5D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.207037 2 C s 198 -17.258482 8 C s
104 -8.586456 4 C pz 161 -8.078926 6 C py
159 7.476285 6 C s 131 7.083406 5 C px
101 -5.834783 4 C s 178 -5.667359 7 H s
130 5.122606 5 C s 133 5.017008 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355381D-01
MO Center= -6.5D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.196255 8 C s 130 -8.127241 5 C s
178 6.627234 7 H s 132 5.596989 5 C py
159 -5.541049 6 C s 101 -5.491258 4 C s
161 5.354108 6 C py 334 -4.800115 15 H s
43 4.311443 2 C s 102 4.257990 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398475D-01
MO Center= 7.0D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.398702 8 C s 159 24.969985 6 C s
130 18.945952 5 C s 101 -17.591592 4 C s
161 -10.813690 6 C py 162 -9.416488 6 C pz
131 -8.337167 5 C px 285 -7.219442 11 N s
133 6.821744 5 C pz 199 -6.811851 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438979D-01
MO Center= 2.7D-02, 1.7D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.511283 8 C s 101 21.013942 4 C s
159 -18.313630 6 C s 43 -16.396468 2 C s
130 -11.423699 5 C s 161 7.992961 6 C py
46 6.623194 2 C pz 200 6.595102 8 C py
104 5.483365 4 C pz 344 5.365643 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475497D-01
MO Center= -4.5D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.445170 14 H s 103 8.105219 4 C py
101 -7.835703 4 C s 130 -5.597385 5 C s
314 -4.621614 13 H s 43 4.248685 2 C s
199 4.148191 8 C px 344 3.826098 16 H s
162 -3.320047 6 C pz 133 3.077638 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.512699D-01
MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.391181 4 C s 43 -7.988875 2 C s
178 -7.948613 7 H s 162 7.660320 6 C pz
132 -6.546230 5 C py 103 6.210077 4 C py
160 6.182610 6 C px 285 -5.620989 11 N s
133 -5.075962 5 C pz 314 -4.840396 13 H s
Vector 67 Occ=0.000000D+00 E= 1.616539D-01
MO Center= 1.8D-02, 2.0D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.916641 4 C s 198 8.155535 8 C s
344 7.732009 16 H s 324 -7.108673 14 H s
132 6.938852 5 C py 159 -5.963125 6 C s
133 5.410582 5 C pz 160 5.134857 6 C px
334 -5.094345 15 H s 103 -4.001399 4 C py
Vector 68 Occ=0.000000D+00 E= 1.654302D-01
MO Center= -1.7D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.895850 2 C s 198 -15.912785 8 C s
102 12.454673 4 C px 161 -9.298187 6 C py
160 8.569826 6 C px 159 -8.360360 6 C s
131 7.366107 5 C px 46 -7.036232 2 C pz
133 5.945863 5 C pz 104 -5.414633 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.682103D-01
MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.752466 4 C s 159 -18.608780 6 C s
43 -15.691766 2 C s 131 7.626171 5 C px
161 -5.966318 6 C py 102 5.802313 4 C px
198 -5.562557 8 C s 104 4.812535 4 C pz
133 4.352767 5 C pz 46 3.681889 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741282D-01
MO Center= 1.9D-01, 8.5D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.691521 2 C s 130 -23.937456 5 C s
159 -20.807787 6 C s 198 14.993445 8 C s
131 8.934043 5 C px 102 8.420584 4 C px
334 6.903305 15 H s 132 -6.283878 5 C py
324 5.495601 14 H s 103 5.390345 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813182D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.942337 4 C s 43 -19.245912 2 C s
159 -14.333549 6 C s 132 -9.667630 5 C py
104 8.130921 4 C pz 103 7.138925 4 C py
131 6.107553 5 C px 162 6.018038 6 C pz
334 4.993412 15 H s 46 4.466339 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985441D-01
MO Center= 1.8D+00, 6.5D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.830982 4 C s 159 -25.087362 6 C s
131 13.963366 5 C px 130 -11.333635 5 C s
102 9.595197 4 C px 198 6.650544 8 C s
178 5.973553 7 H s 133 3.847513 5 C pz
334 -3.700786 15 H s 132 -3.122344 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028093D-01
MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.540541 4 C s 159 -32.727068 6 C s
198 20.312935 8 C s 130 -18.088275 5 C s
131 15.036241 5 C px 162 12.110110 6 C pz
43 -9.038210 2 C s 102 8.742274 4 C px
285 6.829537 11 N s 178 -6.583753 7 H s
Vector 74 Occ=0.000000D+00 E= 2.131091D-01
MO Center= 1.0D+00, -3.1D-03, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.030680 4 C s 43 -28.084474 2 C s
198 -27.037510 8 C s 130 12.270220 5 C s
132 -10.334456 5 C py 161 -10.214404 6 C py
285 9.110143 11 N s 162 8.972837 6 C pz
104 8.455692 4 C pz 131 8.254377 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186143D-01
MO Center= 1.0D+00, -2.0D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.916939 8 C s 101 14.169144 4 C s
285 -9.057785 11 N s 160 7.518470 6 C px
162 7.474595 6 C pz 178 -7.311700 7 H s
43 -7.220759 2 C s 155 6.261156 6 C s
200 5.119213 8 C py 159 -4.788145 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265367D-01
MO Center= 3.4D-01, 8.8D-02, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.887424 2 C s 161 -6.476611 6 C py
198 -6.282116 8 C s 159 -5.849983 6 C s
101 5.295460 4 C s 162 -4.377952 6 C pz
14 -4.029313 1 O s 131 3.995789 5 C px
102 3.974683 4 C px 199 -3.954976 8 C px
Vector 77 Occ=0.000000D+00 E= 2.334973D-01
MO Center= -3.0D-01, -6.6D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.629459 8 C s 130 -10.753693 5 C s
159 -9.054938 6 C s 161 7.540778 6 C py
43 5.521935 2 C s 133 -4.651979 5 C pz
194 -3.695275 8 C s 160 3.420218 6 C px
200 3.191888 8 C py 126 2.591581 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420964D-01
MO Center= -1.6D-01, 5.5D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.863217 4 C s 43 14.072724 2 C s
198 10.384873 8 C s 104 -8.389390 4 C pz
130 -8.257451 5 C s 132 7.098031 5 C py
133 6.104029 5 C pz 334 -4.599362 15 H s
343 3.823467 16 H s 344 3.740948 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453150D-01
MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.157425 2 C s 101 -11.253783 4 C s
159 5.409534 6 C s 39 5.219629 2 C s
285 5.100508 11 N s 198 -5.025266 8 C s
14 -4.629640 1 O s 194 -4.550899 8 C s
46 -3.075092 2 C pz 227 2.911676 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549843D-01
MO Center= -4.5D-01, 3.1D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.656689 8 C s 43 -12.403530 2 C s
161 8.407655 6 C py 285 -5.381770 11 N s
101 4.877786 4 C s 103 4.609072 4 C py
133 -4.507398 5 C pz 131 -4.139259 5 C px
104 3.952143 4 C pz 160 3.649000 6 C px
Vector 81 Occ=0.000000D+00 E= 2.624460D-01
MO Center= 9.5D-02, 1.0D+00, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.971476 2 C s 101 -14.166440 4 C s
130 -10.891767 5 C s 131 9.881456 5 C px
104 -9.301747 4 C pz 46 -7.694595 2 C pz
344 -6.551874 16 H s 102 6.412712 4 C px
14 -5.934696 1 O s 44 5.821048 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654404D-01
MO Center= 2.7D-01, 4.0D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.921540 6 C s 130 13.715122 5 C s
101 -12.647176 4 C s 198 -10.538468 8 C s
285 -9.217344 11 N s 103 7.691711 4 C py
43 5.666757 2 C s 132 -5.475322 5 C py
126 -5.398265 5 C s 178 -5.102235 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728904D-01
MO Center= 9.3D-01, -7.6D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.742981 6 C s 285 -10.063555 11 N s
101 -9.406858 4 C s 178 -6.145137 7 H s
131 -5.941401 5 C px 160 5.924673 6 C px
130 5.748424 5 C s 198 4.703540 8 C s
133 -4.187416 5 C pz 161 3.858905 6 C py
Vector 84 Occ=0.000000D+00 E= 2.827205D-01
MO Center= 2.7D-01, -6.6D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.903116 4 C s 159 -25.773004 6 C s
43 -19.334446 2 C s 198 16.279016 8 C s
130 -11.340958 5 C s 162 9.027072 6 C pz
104 8.826938 4 C pz 161 8.703054 6 C py
285 6.880335 11 N s 131 6.408260 5 C px
Vector 85 Occ=0.000000D+00 E= 2.907434D-01
MO Center= 3.5D-01, -2.5D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.058750 8 C s 159 -24.227669 6 C s
130 -19.214596 5 C s 101 19.116081 4 C s
285 14.117323 11 N s 162 12.320707 6 C pz
160 -10.194337 6 C px 43 -8.485509 2 C s
161 8.121504 6 C py 178 -7.653965 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948482D-01
MO Center= -3.3D-01, 7.7D-02, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.297249 4 C s 159 -34.469760 6 C s
198 22.303337 8 C s 130 -18.057975 5 C s
43 -12.385047 2 C s 131 6.861346 5 C px
285 6.789358 11 N s 200 6.238334 8 C py
102 5.662494 4 C px 104 4.595661 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.012593D-01
MO Center= -2.4D-01, -4.3D-01, -9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.316038 4 C s 43 -13.193582 2 C s
160 -7.989771 6 C px 103 7.521822 4 C py
285 7.321523 11 N s 159 -6.047583 6 C s
324 6.049380 14 H s 198 -5.904601 8 C s
132 -5.856188 5 C py 162 5.356683 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077678D-01
MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.927036 11 N s 198 -5.038797 8 C s
200 -4.342924 8 C py 131 -4.250536 5 C px
353 -3.857794 17 H s 101 -3.334771 4 C s
103 -3.236489 4 C py 363 -3.213950 18 H s
159 3.142935 6 C s 43 2.906609 2 C s
Vector 89 Occ=0.000000D+00 E= 3.111919D-01
MO Center= -2.4D-01, -6.5D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.902761 4 C s 159 -11.922896 6 C s
198 10.924480 8 C s 160 6.628480 6 C px
285 -6.189536 11 N s 43 -6.089963 2 C s
161 6.025793 6 C py 103 -5.816283 4 C py
130 -5.172655 5 C s 303 4.939266 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159303D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.601182 4 C s 159 -8.799056 6 C s
43 -8.447516 2 C s 160 7.222596 6 C px
198 4.754291 8 C s 130 -4.390098 5 C s
14 3.766786 1 O s 324 -3.726178 14 H s
39 -3.577704 2 C s 194 -3.562772 8 C s
Vector 91 Occ=0.000000D+00 E= 3.229303D-01
MO Center= -2.3D-01, -4.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.002530 4 C s 162 8.612590 6 C pz
198 -7.497759 8 C s 159 -6.924307 6 C s
43 -6.474558 2 C s 324 -4.526585 14 H s
161 -4.465131 6 C py 178 -4.279173 7 H s
256 4.062222 10 O s 103 -3.759243 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285583D-01
MO Center= -3.5D-01, 2.6D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.936785 4 C s 43 -24.095240 2 C s
159 -15.127687 6 C s 162 9.513525 6 C pz
160 -8.382334 6 C px 198 7.845650 8 C s
303 7.100538 12 H s 131 5.994573 5 C px
104 5.231427 4 C pz 14 -4.559527 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319403D-01
MO Center= -1.0D-01, 1.0D+00, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.031938 4 C s 43 -10.813233 2 C s
162 -6.295661 6 C pz 178 5.516420 7 H s
130 5.325213 5 C s 159 -5.154354 6 C s
256 -4.970943 10 O s 103 -4.668064 4 C py
39 -4.532095 2 C s 160 4.024769 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410491D-01
MO Center= -8.0D-01, -6.0D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.637091 8 C s 43 -8.676057 2 C s
161 8.611796 6 C py 103 8.554681 4 C py
314 -6.775412 13 H s 102 -6.659022 4 C px
130 -4.263484 5 C s 201 4.281150 8 C pz
160 -4.246516 6 C px 131 -4.121215 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422379D-01
MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.577919 4 C s 159 -18.213703 6 C s
198 16.761274 8 C s 130 -9.103265 5 C s
160 8.019840 6 C px 285 -7.130955 11 N s
161 4.939815 6 C py 102 4.619143 4 C px
256 -4.013955 10 O s 162 3.470250 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565200D-01
MO Center= -7.9D-01, 9.0D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.354783 11 N s 43 7.855971 2 C s
178 6.145884 7 H s 162 -5.842958 6 C pz
46 -5.466298 2 C pz 101 5.270407 4 C s
102 5.167170 4 C px 131 5.180295 5 C px
160 -5.057221 6 C px 227 -4.414775 9 O s
Vector 97 Occ=0.000000D+00 E= 3.655979D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.705936 2 C s 285 12.771753 11 N s
101 -12.652648 4 C s 130 -5.680961 5 C s
160 -5.309874 6 C px 104 -5.049754 4 C pz
103 4.285166 4 C py 303 3.599767 12 H s
353 -3.414406 17 H s 178 -3.272224 7 H s
Vector 98 Occ=0.000000D+00 E= 3.773091D-01
MO Center= -6.3D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.610977 5 C s 198 -26.436511 8 C s
159 23.588570 6 C s 43 -18.332828 2 C s
101 16.544004 4 C s 161 -9.324456 6 C py
285 -8.414957 11 N s 178 -6.700134 7 H s
46 6.415165 2 C pz 177 -6.393900 7 H s
Vector 99 Occ=0.000000D+00 E= 3.840785D-01
MO Center= -3.7D-01, 1.1D+00, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.311232 2 C s 130 -14.015689 5 C s
159 -12.755832 6 C s 198 7.109293 8 C s
72 -7.055567 3 O s 102 5.801715 4 C px
131 5.238064 5 C px 46 -4.947892 2 C pz
285 -4.627348 11 N s 324 4.483962 14 H s
Vector 100 Occ=0.000000D+00 E= 3.935221D-01
MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.314938 4 C s 159 -25.744318 6 C s
256 14.663728 10 O s 198 -13.728071 8 C s
131 12.636144 5 C px 102 10.527258 4 C px
285 10.300826 11 N s 162 9.192870 6 C pz
132 -8.223846 5 C py 130 -7.532733 5 C s
Vector 101 Occ=0.000000D+00 E= 4.032896D-01
MO Center= -5.1D-01, -6.7D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.308999 4 C s 159 -17.076660 6 C s
285 10.602073 11 N s 130 -10.082530 5 C s
162 8.807068 6 C pz 256 8.199289 10 O s
43 -7.662411 2 C s 132 -6.927430 5 C py
131 6.383740 5 C px 103 5.761685 4 C py
Vector 102 Occ=0.000000D+00 E= 4.142839D-01
MO Center= 3.0D-02, -3.2D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.883378 4 C s 159 -21.848174 6 C s
198 -15.591325 8 C s 285 14.725858 11 N s
131 11.628317 5 C px 102 10.203049 4 C px
161 -8.862528 6 C py 14 -8.779067 1 O s
43 8.515998 2 C s 227 7.140774 9 O s
Vector 103 Occ=0.000000D+00 E= 4.212197D-01
MO Center= -4.8D-01, -1.7D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.257060 2 C s 101 -21.880866 4 C s
14 -14.943864 1 O s 303 8.786489 12 H s
39 7.603735 2 C s 159 7.338250 6 C s
227 -4.919187 9 O s 45 -4.479191 2 C py
285 -4.213544 11 N s 46 -3.980606 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350554D-01
MO Center= -2.1D-01, 2.7D-01, 7.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.409301 4 C s 159 -11.775369 6 C s
14 -5.746359 1 O s 102 5.016342 4 C px
130 -4.839386 5 C s 285 4.673109 11 N s
126 -4.622559 5 C s 131 4.592035 5 C px
132 -4.581169 5 C py 256 -3.053631 10 O s
Vector 105 Occ=0.000000D+00 E= 4.500301D-01
MO Center= 1.7D-01, -4.7D-01, -1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.940533 4 C s 285 8.331286 11 N s
256 -5.773901 10 O s 162 5.081744 6 C pz
39 4.896088 2 C s 160 -4.763663 6 C px
43 -4.668907 2 C s 303 -4.561825 12 H s
198 4.435750 8 C s 159 -4.409141 6 C s
Vector 106 Occ=0.000000D+00 E= 4.651081D-01
MO Center= -5.1D-01, 3.4D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.893757 2 C s 14 -8.136693 1 O s
198 -8.168111 8 C s 285 -6.732074 11 N s
39 6.064939 2 C s 103 5.773715 4 C py
227 5.505997 9 O s 132 -5.290826 5 C py
101 -5.100385 4 C s 160 4.802993 6 C px
Vector 107 Occ=0.000000D+00 E= 4.701015D-01
MO Center= -1.7D-01, 3.2D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.799741 8 C s 159 -23.035168 6 C s
130 -20.497415 5 C s 101 12.610497 4 C s
97 10.479241 4 C s 200 8.232709 8 C py
161 7.537396 6 C py 227 -6.572404 9 O s
194 5.684087 8 C s 131 5.401551 5 C px
Vector 108 Occ=0.000000D+00 E= 4.762692D-01
MO Center= 9.4D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.293557 8 C s 256 -5.933851 10 O s
194 5.551119 8 C s 126 4.734544 5 C s
155 4.751829 6 C s 200 3.879997 8 C py
161 3.774352 6 C py 227 -3.660302 9 O s
285 -3.560883 11 N s 353 3.456246 17 H s
Vector 109 Occ=0.000000D+00 E= 4.958635D-01
MO Center= -8.0D-01, 8.9D-01, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.562076 3 O s 39 -5.494305 2 C s
43 -5.196316 2 C s 155 4.557978 6 C s
101 -4.482163 4 C s 133 -4.497960 5 C pz
103 4.355131 4 C py 41 -3.436086 2 C py
194 -3.434080 8 C s 344 -3.382822 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044006D-01
MO Center= -2.5D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.994636 2 C s 155 9.082514 6 C s
194 -7.144065 8 C s 133 -5.730311 5 C pz
39 5.522369 2 C s 14 -5.067398 1 O s
344 -4.305135 16 H s 72 -4.108149 3 O s
131 3.695989 5 C px 162 3.462482 6 C pz
center of mass
--------------
x = -0.04300972 y = -0.02411400 z = 0.03888440
moments of inertia (a.u.)
------------------
1479.141159118030 512.905294632208 420.173432517673
512.905294632208 1520.956527619990 -315.596088072643
420.173432517673 -315.596088072643 2184.762553971379
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.091766 -0.268107 -0.268107 2.627981
1 0 1 0 0.117841 -0.524265 -0.524265 1.166370
1 0 0 1 -1.016531 -0.169527 -0.169527 -0.677477
2 2 0 0 -40.033384 -326.200188 -326.200188 612.366992
2 1 1 0 3.634947 131.752859 131.752859 -259.870771
2 1 0 1 5.542368 108.771748 108.771748 -212.001128
2 0 2 0 -54.006446 -305.938912 -305.938912 557.871378
2 0 1 1 -6.568063 -78.429341 -78.429341 150.290620
2 0 0 2 -46.800002 -134.805999 -134.805999 222.811997
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.256457 0.250113 2.753685 -0.000023 0.000025 -0.000009
2 C -2.865269 2.357072 1.414463 0.000020 -0.000148 -0.000054
3 O -3.083236 4.405100 2.354221 0.000050 -0.000004 0.000075
4 C -2.039098 1.997793 -1.313854 0.000021 -0.000061 -0.000014
5 C 0.849421 1.901798 -1.503168 0.000102 0.000152 0.000038
6 C 2.133385 -0.191054 0.048489 -0.000287 -0.000152 -0.000101
7 H 1.658334 0.055155 2.040633 0.000152 0.000016 0.000016
8 C 1.079888 -2.763493 -0.749424 -0.000014 0.000166 0.000146
9 O -0.998616 -3.483857 -0.147621 -0.000043 -0.000026 -0.000027
10 O 2.580915 -4.116699 -2.213756 0.000122 0.000010 -0.000058
11 N 4.860816 -0.146198 -0.412080 0.000071 -0.000121 -0.000056
12 H -2.814158 -1.244480 1.768414 -0.000039 0.000108 0.000000
13 H -2.707304 3.633733 -2.360175 -0.000084 -0.000002 0.000055
14 H -2.882012 0.305304 -2.121907 0.000033 0.000042 -0.000060
15 H 1.608378 3.703207 -0.845161 -0.000094 0.000055 -0.000040
16 H 1.397265 1.676978 -3.480425 0.000010 -0.000124 0.000014
17 H 4.158104 -3.160379 -2.346130 -0.000022 -0.000040 0.000023
18 H 5.849047 -0.621517 1.154598 0.000009 0.000098 0.000008
19 H 5.443802 1.591800 -0.954021 0.000016 0.000006 0.000042
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.38 |
----------------------------------------
| WALL | 0.01 | 11.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -551.61762835 -1.8D-06 0.00013 0.00003 0.00235 0.01070 987.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33724 -0.00011
2 Stretch 1 12 0.97578 -0.00010
3 Stretch 2 3 1.19798 0.00002
4 Stretch 2 4 1.52044 0.00000
5 Stretch 4 5 1.53266 0.00002
6 Stretch 4 13 1.08676 -0.00000
7 Stretch 4 14 1.08810 -0.00003
8 Stretch 5 6 1.53701 0.00004
9 Stretch 5 15 1.09145 0.00000
10 Stretch 5 16 1.09224 0.00000
11 Stretch 6 7 1.09156 -0.00002
12 Stretch 6 8 1.53041 -0.00013
13 Stretch 6 11 1.46392 0.00009
14 Stretch 8 9 1.20686 0.00004
15 Stretch 8 10 1.32067 0.00010
16 Stretch 10 17 0.97856 -0.00004
17 Stretch 11 18 1.01196 -0.00001
18 Stretch 11 19 1.01157 -0.00000
19 Bend 1 2 3 121.29090 -0.00004
20 Bend 1 2 4 116.32671 0.00001
21 Bend 2 1 12 110.82402 -0.00005
22 Bend 2 4 5 110.66978 -0.00003
23 Bend 2 4 13 106.89546 -0.00000
24 Bend 2 4 14 110.99068 0.00002
25 Bend 3 2 4 122.34298 0.00002
26 Bend 4 5 6 115.45690 -0.00000
27 Bend 4 5 15 108.49260 -0.00003
28 Bend 4 5 16 109.32563 0.00001
29 Bend 5 4 13 108.51758 0.00002
30 Bend 5 4 14 110.84655 0.00001
31 Bend 5 6 7 109.15504 0.00000
32 Bend 5 6 8 109.42049 0.00001
33 Bend 5 6 11 109.58502 0.00001
34 Bend 6 5 15 107.23118 0.00003
35 Bend 6 5 16 108.41790 -0.00002
36 Bend 6 8 9 122.69320 0.00004
37 Bend 6 8 10 115.15596 -0.00005
38 Bend 6 11 18 111.65784 -0.00000
39 Bend 6 11 19 111.26101 -0.00000
40 Bend 7 6 8 106.78203 0.00002
41 Bend 7 6 11 112.70011 -0.00003
42 Bend 8 6 11 109.12499 -0.00001
43 Bend 8 10 17 105.93613 0.00001
44 Bend 9 8 10 122.12058 0.00000
45 Bend 13 4 14 108.78901 -0.00002
46 Bend 15 5 16 107.64264 0.00001
47 Bend 18 11 19 107.49611 -0.00002
48 Torsion 1 2 4 5 -90.33125 -0.00003
49 Torsion 1 2 4 13 151.67679 -0.00004
50 Torsion 1 2 4 14 33.18217 -0.00002
51 Torsion 2 4 5 6 58.46887 -0.00001
52 Torsion 2 4 5 15 -61.87318 -0.00002
53 Torsion 2 4 5 16 -178.99957 -0.00003
54 Torsion 3 2 1 12 -173.45624 -0.00002
55 Torsion 3 2 4 5 87.41144 -0.00003
56 Torsion 3 2 4 13 -30.58052 -0.00004
57 Torsion 3 2 4 14 -149.07514 -0.00002
58 Torsion 4 2 1 12 4.31203 -0.00002
59 Torsion 4 5 6 7 -59.11616 -0.00002
60 Torsion 4 5 6 8 57.40687 0.00001
61 Torsion 4 5 6 11 177.02154 0.00001
62 Torsion 5 6 8 9 -74.36455 0.00001
63 Torsion 5 6 8 10 103.67229 0.00001
64 Torsion 5 6 11 18 145.48314 -0.00003
65 Torsion 5 6 11 19 25.37647 0.00000
66 Torsion 6 5 4 13 175.46571 -0.00002
67 Torsion 6 5 4 14 -65.12760 -0.00001
68 Torsion 6 8 10 17 4.53074 0.00002
69 Torsion 7 6 5 15 61.91096 -0.00004
70 Torsion 7 6 5 16 177.87030 -0.00002
71 Torsion 7 6 8 9 43.65162 0.00003
72 Torsion 7 6 8 10 -138.31154 0.00003
73 Torsion 7 6 11 18 23.72403 -0.00002
74 Torsion 7 6 11 19 -96.38265 0.00001
75 Torsion 8 6 5 15 178.43399 -0.00001
76 Torsion 8 6 5 16 -65.60667 0.00001
77 Torsion 8 6 11 18 -94.72108 -0.00002
78 Torsion 8 6 11 19 145.17225 0.00002
79 Torsion 9 8 6 11 165.73811 0.00000
80 Torsion 9 8 10 17 -177.42000 0.00001
81 Torsion 10 8 6 11 -16.22505 -0.00000
82 Torsion 11 6 5 15 -61.95134 -0.00001
83 Torsion 11 6 5 16 54.00800 0.00001
84 Torsion 13 4 5 15 55.12365 -0.00003
85 Torsion 13 4 5 16 -62.00274 -0.00004
86 Torsion 14 4 5 15 174.53034 -0.00003
87 Torsion 14 4 5 16 57.40395 -0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21495E-06
Largest S eigenvalue : 6.21495E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 976.4
Time prior to 1st pass: 976.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176237346 -1.12D+03 2.50D-05 3.32D-05 982.2
d= 0,ls=0.0,diis 2 -551.6176292827 -5.55D-06 4.96D-06 1.74D-06 988.1
d= 0,ls=0.0,diis 3 -551.6176294790 -1.96D-07 2.44D-06 1.72D-06 994.0
Total DFT energy = -551.617629478980
One electron energy = -1889.533473039063
Coulomb energy = 836.378748957600
Exchange-Corr. energy = -71.665795083582
Nuclear repulsion energy = 573.202889686065
Numeric. integr. density = 78.000036128083
Total iterative time = 17.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056988D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263974D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397446 10 O s 219 0.250696 9 O s
252 0.245321 10 O s 190 0.228665 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226752D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390271 1 O s 64 0.263489 3 O s
10 0.234586 1 O s 35 0.233420 2 C s
68 0.154785 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174880D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403979 9 O s 248 -0.307536 10 O s
223 0.298159 9 O s 252 -0.200661 10 O s
Vector 14 Occ=2.000000D+00 E=-1.139006D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394874 3 O s 6 -0.330349 1 O s
68 0.270885 3 O s 10 -0.214486 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053017D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419115 11 N s 281 0.227334 11 N s
151 0.223523 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240616D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304930 5 C s 93 0.265904 4 C s
277 -0.173951 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335063D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288507 6 C s 93 0.263394 4 C s
190 -0.162190 8 C s 277 0.162187 11 N s
Vector 18 Occ=2.000000D+00 E=-7.587943D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298388 5 C s 190 -0.203642 8 C s
93 -0.167294 4 C s 35 -0.163606 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216283D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259370 10 O px 190 -0.191459 8 C s
245 0.174527 10 O px 253 0.164968 10 O px
155 0.155506 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957145D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285151 1 O py 35 0.250154 2 C s
4 0.191829 1 O py 12 0.175821 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435814D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155166 8 C s
Vector 22 Occ=2.000000D+00 E=-6.230491D-01
MO Center= 1.4D+00, 5.0D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168047 11 N pz 362 0.162500 18 H s
Vector 23 Occ=2.000000D+00 E=-6.026849D-01
MO Center= 8.8D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181612 11 N px 152 0.167600 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915898D-01
MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177064 2 C s
Vector 25 Occ=2.000000D+00 E=-5.771890D-01
MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201570 9 O px 101 0.155276 4 C s
224 0.150498 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534417D-01
MO Center= 4.6D-01, -7.2D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177179 10 O pz 191 0.172681 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423360D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.247602 4 C s 9 -0.186067 1 O pz
66 0.159040 3 O py 159 -0.154405 6 C s
43 -0.153187 2 C s
Vector 28 Occ=2.000000D+00 E=-5.318160D-01
MO Center= -5.5D-01, 7.2D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225965 4 C s 159 -0.177537 6 C s
36 -0.161547 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221876D-01
MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171546 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939054D-01
MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.176995 5 C s 159 0.161895 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793582D-01
MO Center= -1.6D-01, -2.4D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.248283 6 C s 130 0.235828 5 C s
198 -0.214156 8 C s 250 0.177593 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632235D-01
MO Center= 3.3D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.173737 8 C s 101 0.150009 4 C s
Vector 33 Occ=2.000000D+00 E=-4.484527D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221260 5 C px 94 0.210229 4 C px
127 -0.182348 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303113D-01
MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203516 1 O pz 13 0.164138 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176773D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358134 4 C s 159 -0.335954 6 C s
222 -0.249689 9 O pz 251 0.229206 10 O pz
226 -0.224974 9 O pz 255 0.215273 10 O pz
130 -0.204487 5 C s 218 -0.167110 9 O pz
155 -0.155249 6 C s 247 0.153130 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998603D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.203055 11 N pz 284 0.197187 11 N pz
221 0.195654 9 O py 225 0.188793 9 O py
283 0.158483 11 N py 281 -0.153019 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883340D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286642 3 O px 7 0.261128 1 O px
11 0.255923 1 O px 69 -0.251270 3 O px
61 -0.191589 3 O px 3 0.175637 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624956D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222646 9 O py 225 0.220268 9 O py
281 0.184516 11 N s 155 0.169756 6 C s
280 -0.163191 11 N pz 284 -0.161096 11 N pz
279 -0.160159 11 N py 283 -0.160745 11 N py
217 0.152095 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476729D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444508 4 C s 67 -0.343207 3 O pz
71 -0.316415 3 O pz 159 -0.281873 6 C s
63 -0.233292 3 O pz 43 -0.199224 2 C s
Vector 40 Occ=0.000000D+00 E=-2.267760D-02
MO Center= 3.3D+00, 4.4D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.858581 2 C s 159 1.754921 6 C s
160 1.386784 6 C px 364 -1.188010 18 H s
130 1.127455 5 C s 374 -1.047545 19 H s
198 0.866693 8 C s 344 -0.775097 16 H s
334 -0.704235 15 H s 101 -0.677117 4 C s
Vector 41 Occ=0.000000D+00 E=-3.268794D-03
MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.464547 4 C s 344 -2.285393 16 H s
198 2.216696 8 C s 314 -1.673761 13 H s
159 -1.399163 6 C s 364 1.218084 18 H s
178 1.130044 7 H s 133 -0.849680 5 C pz
161 0.841479 6 C py 103 0.601004 4 C py
Vector 42 Occ=0.000000D+00 E= 5.796216D-03
MO Center= 1.5D+00, 7.3D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.496917 8 C s 334 2.353450 15 H s
161 1.798186 6 C py 130 -1.754587 5 C s
354 -1.440463 17 H s 131 -1.411761 5 C px
133 -1.414854 5 C pz 159 -1.387269 6 C s
43 -1.360850 2 C s 344 -1.318265 16 H s
Vector 43 Occ=0.000000D+00 E= 8.060528D-03
MO Center= 6.7D-01, 1.6D-01, -4.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.030797 8 C s 178 2.940499 7 H s
374 -1.908962 19 H s 43 -1.891896 2 C s
162 -1.639543 6 C pz 130 1.266000 5 C s
200 -1.211355 8 C py 324 1.105725 14 H s
314 0.979085 13 H s 159 0.953391 6 C s
Vector 44 Occ=0.000000D+00 E= 1.936245D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.127350 4 C s 354 2.079704 17 H s
314 -1.861906 13 H s 198 -1.235091 8 C s
159 -1.204413 6 C s 199 -1.003107 8 C px
103 0.800503 4 C py 324 -0.779160 14 H s
43 0.756306 2 C s 131 0.736919 5 C px
Vector 45 Occ=0.000000D+00 E= 3.237670D-02
MO Center= -4.7D-01, 7.0D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.256422 6 C s 101 -6.789461 4 C s
130 5.637934 5 C s 198 -5.628774 8 C s
324 3.868321 14 H s 314 -3.008298 13 H s
103 2.974680 4 C py 344 -2.983201 16 H s
374 2.328757 19 H s 131 -2.239301 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326786D-02
MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.413505 4 C s 159 -4.882365 6 C s
178 4.055696 7 H s 160 3.495698 6 C px
344 3.002230 16 H s 314 -2.653496 13 H s
364 -2.158346 18 H s 133 2.086634 5 C pz
43 -1.961219 2 C s 130 -1.729842 5 C s
Vector 47 Occ=0.000000D+00 E= 3.625527D-02
MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.792285 4 C s 198 -5.437818 8 C s
43 -3.835566 2 C s 314 3.429500 13 H s
334 3.277176 15 H s 324 -2.744124 14 H s
344 -2.615754 16 H s 130 2.578600 5 C s
103 -2.525855 4 C py 354 2.355078 17 H s
Vector 48 Occ=0.000000D+00 E= 4.713332D-02
MO Center= -1.2D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.566375 2 C s 198 6.151870 8 C s
130 -5.458766 5 C s 101 -5.086657 4 C s
334 4.676127 15 H s 324 4.548148 14 H s
103 3.173466 4 C py 304 -3.097098 12 H s
344 -3.026724 16 H s 161 2.850645 6 C py
Vector 49 Occ=0.000000D+00 E= 4.949124D-02
MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.850634 4 C s 178 -4.211606 7 H s
131 3.224320 5 C px 344 -3.217532 16 H s
162 3.149080 6 C pz 132 -3.058377 5 C py
334 2.885433 15 H s 102 1.948739 4 C px
133 -1.702396 5 C pz 200 -1.568179 8 C py
Vector 50 Occ=0.000000D+00 E= 5.497772D-02
MO Center= -2.4D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.462130 2 C s 198 -3.725017 8 C s
285 3.385631 11 N s 334 3.130968 15 H s
160 -2.916610 6 C px 178 -2.690048 7 H s
200 -2.407038 8 C py 131 2.327527 5 C px
132 -2.195829 5 C py 324 2.183648 14 H s
Vector 51 Occ=0.000000D+00 E= 6.714979D-02
MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.472334 8 C s 43 -5.676163 2 C s
178 -4.472362 7 H s 159 -3.853117 6 C s
101 3.680279 4 C s 314 -3.513913 13 H s
161 3.471501 6 C py 130 -3.423676 5 C s
334 3.179977 15 H s 364 3.140076 18 H s
Vector 52 Occ=0.000000D+00 E= 7.890394D-02
MO Center= 6.8D-01, -1.9D-01, -2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.533168 11 N s 101 -5.314620 4 C s
131 -3.950694 5 C px 160 -3.491356 6 C px
178 3.059475 7 H s 198 -2.875621 8 C s
324 -2.837370 14 H s 374 2.109177 19 H s
200 -2.017656 8 C py 130 -1.927932 5 C s
Vector 53 Occ=0.000000D+00 E= 8.276380D-02
MO Center= -1.1D+00, 3.0D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.102788 4 C s 43 -11.083724 2 C s
130 4.125802 5 C s 46 3.532615 2 C pz
104 3.311663 4 C pz 162 3.293566 6 C pz
200 -3.189191 8 C py 160 -3.165057 6 C px
45 3.120042 2 C py 285 2.666154 11 N s
Vector 54 Occ=0.000000D+00 E= 9.074229D-02
MO Center= 6.2D-02, -1.4D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.663597 4 C s 159 -8.360530 6 C s
43 -7.799166 2 C s 160 -7.484967 6 C px
285 6.327729 11 N s 324 3.931756 14 H s
178 3.828354 7 H s 198 -2.940871 8 C s
130 -2.907100 5 C s 46 2.761876 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.477565D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.974528 8 C s 43 9.192716 2 C s
130 -8.195690 5 C s 161 7.916421 6 C py
101 -6.757896 4 C s 104 -5.388736 4 C pz
200 3.718761 8 C py 159 -3.487764 6 C s
199 3.128386 8 C px 324 -2.828457 14 H s
Vector 56 Occ=0.000000D+00 E= 9.942735D-02
MO Center= -4.9D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.434444 6 C s 101 6.342088 4 C s
43 4.304667 2 C s 130 -3.761163 5 C s
161 -3.712814 6 C py 102 3.103406 4 C px
131 3.100330 5 C px 200 2.742479 8 C py
72 -2.703077 3 O s 44 1.773299 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041593D-01
MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.439585 4 C s 159 -9.437697 6 C s
131 8.107971 5 C px 162 5.504264 6 C pz
102 4.574268 4 C px 43 -3.684848 2 C s
201 -3.636831 8 C pz 161 -3.612911 6 C py
46 3.135333 2 C pz 178 -2.564665 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096760D-01
MO Center= 5.8D-01, 2.1D-01, -9.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.362860 6 C s 130 15.536657 5 C s
198 -14.385740 8 C s 101 -11.645526 4 C s
160 7.941686 6 C px 285 -7.275356 11 N s
162 -5.494416 6 C pz 199 -5.071628 8 C px
102 -4.728685 4 C px 200 -4.265100 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184914D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.007680 8 C s 43 10.720431 2 C s
161 4.493531 6 C py 314 -4.234723 13 H s
101 -3.965870 4 C s 132 3.925806 5 C py
334 -3.680933 15 H s 133 -3.647631 5 C pz
344 -3.628338 16 H s 200 3.241686 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235320D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.230713 4 C s 159 -16.030867 6 C s
131 8.709241 5 C px 178 7.552678 7 H s
130 -6.990923 5 C s 43 -4.972223 2 C s
162 -3.495330 6 C pz 102 3.433697 4 C px
304 2.562971 12 H s 133 2.502025 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304855D-01
MO Center= 5.5D-01, 3.3D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.313320 8 C s 43 17.215831 2 C s
104 -8.586638 4 C pz 161 -8.095425 6 C py
159 7.575025 6 C s 131 7.042574 5 C px
101 -5.936227 4 C s 178 -5.679925 7 H s
130 5.200101 5 C s 133 5.016409 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355158D-01
MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.155384 8 C s 130 -8.078194 5 C s
178 6.626333 7 H s 132 5.590347 5 C py
101 -5.511938 4 C s 159 -5.492902 6 C s
161 5.343379 6 C py 334 -4.790088 15 H s
43 4.307278 2 C s 102 4.240148 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398555D-01
MO Center= 7.0D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.429361 8 C s 159 24.980684 6 C s
130 18.982878 5 C s 101 -17.564585 4 C s
161 -10.827570 6 C py 162 -9.407840 6 C pz
131 -8.343830 5 C px 285 -7.218387 11 N s
133 6.821631 5 C pz 199 -6.811375 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438850D-01
MO Center= 3.1D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.507080 8 C s 101 21.106641 4 C s
159 -18.342858 6 C s 43 -16.404601 2 C s
130 -11.443801 5 C s 161 7.984065 6 C py
46 6.619650 2 C pz 200 6.599011 8 C py
104 5.483215 4 C pz 344 5.340520 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475912D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.432026 14 H s 103 8.105398 4 C py
101 -7.827301 4 C s 130 -5.635073 5 C s
314 -4.613860 13 H s 43 4.245242 2 C s
199 4.122046 8 C px 344 3.871220 16 H s
162 -3.352541 6 C pz 133 3.127308 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.512423D-01
MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.332738 4 C s 43 -7.924363 2 C s
178 -7.948753 7 H s 162 7.653870 6 C pz
132 -6.556879 5 C py 103 6.235538 4 C py
160 6.162103 6 C px 285 -5.608029 11 N s
133 -5.077331 5 C pz 314 -4.856612 13 H s
Vector 67 Occ=0.000000D+00 E= 1.616683D-01
MO Center= 1.1D-02, 2.0D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.075551 4 C s 198 8.244786 8 C s
344 7.732919 16 H s 324 -7.100790 14 H s
132 6.928669 5 C py 159 -6.025406 6 C s
133 5.396147 5 C pz 160 5.106453 6 C px
334 -5.087943 15 H s 103 -3.978850 4 C py
Vector 68 Occ=0.000000D+00 E= 1.654214D-01
MO Center= -1.8D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.883366 2 C s 198 -15.810387 8 C s
102 12.486210 4 C px 161 -9.297837 6 C py
160 8.606864 6 C px 159 -8.532123 6 C s
131 7.409440 5 C px 46 -7.037605 2 C pz
133 5.949902 5 C pz 130 -5.486604 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682137D-01
MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.675233 4 C s 159 -18.481839 6 C s
43 -15.768703 2 C s 131 7.581342 5 C px
161 -5.948534 6 C py 102 5.757582 4 C px
198 -5.563628 8 C s 104 4.836475 4 C pz
133 4.328476 5 C pz 46 3.704944 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741606D-01
MO Center= 2.0D-01, 8.4D-01, 9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.606651 2 C s 130 -23.916110 5 C s
159 -20.838531 6 C s 198 14.975606 8 C s
131 8.949246 5 C px 102 8.411424 4 C px
334 6.912389 15 H s 132 -6.293023 5 C py
324 5.494252 14 H s 103 5.397586 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813242D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.001987 4 C s 43 -19.249355 2 C s
159 -14.372416 6 C s 132 -9.640774 5 C py
104 8.120220 4 C pz 103 7.137825 4 C py
131 6.126847 5 C px 162 6.010798 6 C pz
334 4.969438 15 H s 46 4.464759 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985491D-01
MO Center= 1.8D+00, 6.5D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.733235 4 C s 159 -25.018033 6 C s
131 13.935590 5 C px 130 -11.332022 5 C s
102 9.579294 4 C px 198 6.625771 8 C s
178 5.983724 7 H s 133 3.845153 5 C pz
334 -3.701360 15 H s 132 -3.109096 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028067D-01
MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.596675 4 C s 159 -32.714421 6 C s
198 20.280858 8 C s 130 -18.088483 5 C s
131 15.060665 5 C px 162 12.117041 6 C pz
43 -9.062264 2 C s 102 8.754922 4 C px
285 6.826018 11 N s 178 -6.593139 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130753D-01
MO Center= 1.0D+00, -3.8D-03, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.998732 4 C s 43 -28.119126 2 C s
198 -27.195308 8 C s 130 12.294345 5 C s
132 -10.356513 5 C py 161 -10.242604 6 C py
285 9.129388 11 N s 162 8.898796 6 C pz
104 8.474593 4 C pz 131 8.225823 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186238D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.766757 8 C s 101 14.209768 4 C s
285 -9.030232 11 N s 162 7.510413 6 C pz
160 7.471656 6 C px 43 -7.327262 2 C s
178 -7.320585 7 H s 155 6.274759 6 C s
200 5.081182 8 C py 159 -4.733375 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265417D-01
MO Center= 3.3D-01, 8.7D-02, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.907047 2 C s 161 -6.468297 6 C py
198 -6.132822 8 C s 159 -5.979412 6 C s
101 5.415992 4 C s 162 -4.336299 6 C pz
131 4.080230 5 C px 14 -4.021545 1 O s
102 4.013680 4 C px 304 -3.972777 12 H s
Vector 77 Occ=0.000000D+00 E= 2.335057D-01
MO Center= -3.0D-01, -6.6D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.695731 8 C s 130 -10.778439 5 C s
159 -9.071328 6 C s 161 7.546984 6 C py
43 5.599971 2 C s 133 -4.662263 5 C pz
194 -3.697080 8 C s 160 3.423456 6 C px
200 3.208597 8 C py 126 2.585104 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421019D-01
MO Center= -1.6D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.862037 4 C s 43 13.963387 2 C s
198 10.298865 8 C s 104 -8.393432 4 C pz
130 -8.168750 5 C s 132 7.078252 5 C py
133 6.130214 5 C pz 334 -4.585857 15 H s
343 3.816945 16 H s 344 3.742827 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453327D-01
MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.251179 2 C s 101 -11.376689 4 C s
159 5.391922 6 C s 39 5.208249 2 C s
285 5.105932 11 N s 198 -4.905195 8 C s
14 -4.631428 1 O s 194 -4.555104 8 C s
46 -3.086131 2 C pz 227 2.903336 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549847D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.578636 8 C s 43 -12.248812 2 C s
161 8.365138 6 C py 285 -5.446596 11 N s
101 4.799068 4 C s 103 4.649178 4 C py
133 -4.513850 5 C pz 131 -4.097841 5 C px
104 3.892921 4 C pz 160 3.672000 6 C px
Vector 81 Occ=0.000000D+00 E= 2.624145D-01
MO Center= 9.5D-02, 1.0D+00, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.967753 2 C s 101 -14.277251 4 C s
130 -10.714389 5 C s 131 9.881703 5 C px
104 -9.315245 4 C pz 46 -7.690723 2 C pz
344 -6.550099 16 H s 102 6.378047 4 C px
14 -5.931176 1 O s 44 5.825937 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654113D-01
MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.978951 6 C s 130 13.821389 5 C s
101 -12.622165 4 C s 198 -10.671721 8 C s
285 -9.206517 11 N s 103 7.664977 4 C py
43 5.463806 2 C s 132 -5.444145 5 C py
126 -5.403568 5 C s 178 -5.068148 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728655D-01
MO Center= 9.3D-01, -7.5D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.763910 6 C s 285 -10.066037 11 N s
101 -9.348273 4 C s 178 -6.145355 7 H s
131 -5.992495 5 C px 160 5.908413 6 C px
130 5.805789 5 C s 198 4.694583 8 C s
133 -4.156240 5 C pz 161 3.848298 6 C py
Vector 84 Occ=0.000000D+00 E= 2.827157D-01
MO Center= 2.7D-01, -6.7D-01, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.839616 4 C s 159 -25.723366 6 C s
43 -19.327982 2 C s 198 16.334923 8 C s
130 -11.381051 5 C s 162 9.061376 6 C pz
104 8.834470 4 C pz 161 8.728336 6 C py
285 6.878048 11 N s 131 6.387002 5 C px
Vector 85 Occ=0.000000D+00 E= 2.907072D-01
MO Center= 3.5D-01, -2.5D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.866763 8 C s 159 -23.964258 6 C s
130 -19.087562 5 C s 101 18.827760 4 C s
285 14.090507 11 N s 162 12.294483 6 C pz
160 -10.245778 6 C px 43 -8.415761 2 C s
161 8.066045 6 C py 178 -7.658834 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948058D-01
MO Center= -3.4D-01, 8.0D-02, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.341798 4 C s 159 -34.561540 6 C s
198 22.494629 8 C s 130 -18.199313 5 C s
43 -12.389024 2 C s 131 6.849734 5 C px
285 6.851493 11 N s 200 6.280964 8 C py
102 5.650874 4 C px 104 4.598757 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.012162D-01
MO Center= -2.4D-01, -4.3D-01, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.301843 4 C s 43 -13.203784 2 C s
160 -7.972075 6 C px 103 7.517793 4 C py
285 7.279198 11 N s 324 6.043333 14 H s
159 -6.004593 6 C s 198 -5.953504 8 C s
132 -5.847406 5 C py 162 5.339749 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077648D-01
MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.891498 11 N s 198 -4.977658 8 C s
200 -4.330112 8 C py 131 -4.241222 5 C px
353 -3.862445 17 H s 101 -3.271907 4 C s
103 -3.211693 4 C py 363 -3.188397 18 H s
159 3.094889 6 C s 43 2.844728 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112165D-01
MO Center= -2.5D-01, -6.6D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.956215 4 C s 159 -11.980929 6 C s
198 11.038249 8 C s 160 6.667689 6 C px
285 -6.242103 11 N s 43 -6.124064 2 C s
161 6.052050 6 C py 103 -5.830522 4 C py
130 -5.228741 5 C s 303 4.957321 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159035D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.775490 4 C s 159 -8.880406 6 C s
43 -8.525356 2 C s 160 7.183104 6 C px
198 4.743879 8 C s 130 -4.411529 5 C s
14 3.776886 1 O s 324 -3.751703 14 H s
39 -3.595694 2 C s 194 -3.568456 8 C s
Vector 91 Occ=0.000000D+00 E= 3.229005D-01
MO Center= -2.4D-01, -3.8D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.948748 4 C s 162 8.537308 6 C pz
198 -7.552125 8 C s 159 -6.862906 6 C s
43 -6.424702 2 C s 324 -4.506642 14 H s
161 -4.472015 6 C py 178 -4.251966 7 H s
256 4.031435 10 O s 103 -3.788644 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285692D-01
MO Center= -3.4D-01, 2.6D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.254239 4 C s 43 -24.231870 2 C s
159 -15.145812 6 C s 162 9.516087 6 C pz
160 -8.349759 6 C px 198 7.711271 8 C s
303 7.057143 12 H s 131 6.042314 5 C px
104 5.278432 4 C pz 14 -4.534783 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319342D-01
MO Center= -9.6D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.630047 4 C s 43 -10.566530 2 C s
162 -6.411368 6 C pz 178 5.544016 7 H s
130 5.322107 5 C s 256 -5.000660 10 O s
159 -4.949497 6 C s 103 -4.633709 4 C py
39 -4.537269 2 C s 160 4.033613 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410622D-01
MO Center= -8.0D-01, -6.0D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.603156 8 C s 43 -8.717337 2 C s
161 8.604798 6 C py 103 8.537765 4 C py
314 -6.770792 13 H s 102 -6.665884 4 C px
160 -4.266207 6 C px 201 4.268850 8 C pz
130 -4.214383 5 C s 131 -4.119106 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422409D-01
MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.486633 4 C s 159 -18.203283 6 C s
198 16.768562 8 C s 130 -9.162779 5 C s
160 8.051439 6 C px 285 -7.115011 11 N s
161 4.919071 6 C py 102 4.625466 4 C px
256 -4.038939 10 O s 162 3.430868 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565053D-01
MO Center= -7.9D-01, 9.0D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.340691 11 N s 43 7.822657 2 C s
178 6.152023 7 H s 162 -5.831793 6 C pz
46 -5.459247 2 C pz 101 5.351035 4 C s
102 5.173611 4 C px 131 5.185167 5 C px
160 -5.036147 6 C px 227 -4.404672 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656007D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.855409 2 C s 101 -12.803000 4 C s
285 12.839459 11 N s 130 -5.824555 5 C s
160 -5.311404 6 C px 104 -5.101207 4 C pz
103 4.293006 4 C py 303 3.631247 12 H s
353 -3.427248 17 H s 72 -3.237044 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773678D-01
MO Center= -6.4D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.558904 5 C s 198 -26.428297 8 C s
159 23.580856 6 C s 43 -18.265552 2 C s
101 16.552084 4 C s 161 -9.347933 6 C py
285 -8.328293 11 N s 178 -6.707154 7 H s
46 6.413108 2 C pz 177 -6.411264 7 H s
Vector 99 Occ=0.000000D+00 E= 3.840138D-01
MO Center= -3.7D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.331733 2 C s 130 -13.823138 5 C s
159 -12.448739 6 C s 198 7.125870 8 C s
72 -7.065301 3 O s 102 5.700089 4 C px
131 5.136171 5 C px 46 -4.942396 2 C pz
285 -4.755792 11 N s 324 4.469562 14 H s
Vector 100 Occ=0.000000D+00 E= 3.934401D-01
MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.403646 4 C s 159 -25.877579 6 C s
256 14.663479 10 O s 198 -13.697427 8 C s
131 12.684772 5 C px 102 10.581239 4 C px
285 10.301209 11 N s 162 9.211968 6 C pz
132 -8.229121 5 C py 130 -7.667580 5 C s
Vector 101 Occ=0.000000D+00 E= 4.032031D-01
MO Center= -5.1D-01, -6.7D-01, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.264449 4 C s 159 -17.087085 6 C s
285 10.595509 11 N s 130 -10.125959 5 C s
162 8.794951 6 C pz 256 8.184524 10 O s
43 -7.510392 2 C s 132 -6.915886 5 C py
131 6.406228 5 C px 103 5.752473 4 C py
Vector 102 Occ=0.000000D+00 E= 4.141797D-01
MO Center= 2.3D-02, -3.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.608440 4 C s 159 -21.705711 6 C s
198 -15.553453 8 C s 285 14.630395 11 N s
131 11.579966 5 C px 102 10.184764 4 C px
14 -8.891056 1 O s 161 -8.869353 6 C py
43 8.735646 2 C s 227 7.085668 9 O s
Vector 103 Occ=0.000000D+00 E= 4.213755D-01
MO Center= -4.7D-01, -1.7D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.204481 2 C s 101 -22.148466 4 C s
14 -14.876118 1 O s 303 8.774821 12 H s
39 7.583579 2 C s 159 7.480167 6 C s
227 -4.961504 9 O s 45 -4.452666 2 C py
285 -4.316235 11 N s 46 -3.967608 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350220D-01
MO Center= -2.1D-01, 2.7D-01, 7.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.276699 4 C s 159 -11.703000 6 C s
14 -5.820881 1 O s 102 5.014524 4 C px
130 -4.842367 5 C s 126 -4.633070 5 C s
285 4.641173 11 N s 131 4.572651 5 C px
132 -4.587148 5 C py 256 -3.049971 10 O s
Vector 105 Occ=0.000000D+00 E= 4.499657D-01
MO Center= 1.7D-01, -4.7D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.855437 4 C s 285 8.316010 11 N s
256 -5.802181 10 O s 162 5.059581 6 C pz
39 4.897072 2 C s 160 -4.740960 6 C px
198 4.592559 8 C s 43 -4.536613 2 C s
303 -4.526232 12 H s 159 -4.459262 6 C s
Vector 106 Occ=0.000000D+00 E= 4.651223D-01
MO Center= -5.1D-01, 3.6D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.870435 2 C s 14 -8.116530 1 O s
198 -8.093825 8 C s 285 -6.707461 11 N s
39 6.052636 2 C s 103 5.772031 4 C py
227 5.516597 9 O s 132 -5.291772 5 C py
101 -5.007882 4 C s 160 4.791554 6 C px
Vector 107 Occ=0.000000D+00 E= 4.701929D-01
MO Center= -1.7D-01, 3.2D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.786844 8 C s 159 -23.032281 6 C s
130 -20.518310 5 C s 101 12.561536 4 C s
97 10.481136 4 C s 200 8.229416 8 C py
161 7.544081 6 C py 227 -6.579358 9 O s
194 5.650284 8 C s 131 5.378893 5 C px
Vector 108 Occ=0.000000D+00 E= 4.762688D-01
MO Center= 9.4D-01, 1.8D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.307381 8 C s 256 -5.918817 10 O s
194 5.557928 8 C s 126 4.742170 5 C s
155 4.742543 6 C s 200 3.882029 8 C py
161 3.765834 6 C py 227 -3.656795 9 O s
285 -3.541460 11 N s 353 3.443751 17 H s
Vector 109 Occ=0.000000D+00 E= 4.957878D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.577710 3 O s 39 -5.524013 2 C s
43 -5.270827 2 C s 155 4.537590 6 C s
133 -4.462038 5 C pz 101 -4.390136 4 C s
103 4.360077 4 C py 41 -3.439452 2 C py
194 -3.426558 8 C s 344 -3.355788 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044170D-01
MO Center= -2.3D-02, 1.0D+00, -4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.973538 2 C s 155 9.096939 6 C s
194 -7.113874 8 C s 133 -5.751439 5 C pz
39 5.537073 2 C s 14 -5.084921 1 O s
344 -4.312388 16 H s 72 -4.078135 3 O s
131 3.697018 5 C px 162 3.480640 6 C pz
center of mass
--------------
x = -0.04319977 y = -0.02370443 z = 0.03848659
moments of inertia (a.u.)
------------------
1479.752421318039 513.670304664444 420.255814911337
513.670304664444 1521.230077450782 -315.848440609670
420.255814911337 -315.848440609670 2185.668014584370
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.092844 -0.261130 -0.261130 2.615105
1 0 1 0 0.116041 -0.539160 -0.539160 1.194361
1 0 0 1 -1.015557 -0.155450 -0.155450 -0.704657
2 2 0 0 -40.044289 -326.271387 -326.271387 612.498486
2 1 1 0 3.641349 131.950717 131.950717 -260.260085
2 1 0 1 5.542698 108.790932 108.790932 -212.039167
2 0 2 0 -54.014780 -306.095987 -306.095987 558.177193
2 0 1 1 -6.567265 -78.493628 -78.493628 150.419991
2 0 0 2 -46.796646 -134.801681 -134.801681 222.806716
Line search:
step= 1.00 grad=-1.8D-06 hess= 6.8D-07 energy= -551.617629 mode=accept
new step= 1.00 predicted energy= -551.617629
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.72169727 0.13340623 1.45803055
2 C 6.0000 -1.51690122 1.24826000 0.74828999
3 O 8.0000 -1.63407088 2.33224601 1.24448644
4 C 6.0000 -1.07919368 1.05718809 -0.69503247
5 C 6.0000 0.44936248 1.00650466 -0.79507488
6 C 6.0000 1.12889652 -0.10138386 0.02547201
7 H 1.0000 0.87715671 0.02798832 1.07965548
8 C 6.0000 0.57176315 -1.46271378 -0.39728532
9 O 8.0000 -0.52833455 -1.84363872 -0.07889857
10 O 8.0000 1.36614372 -2.17899123 -1.17181770
11 N 7.0000 2.57219334 -0.07717364 -0.21817009
12 H 1.0000 -1.48747977 -0.65772526 0.93705909
13 H 1.0000 -1.43271480 1.92198987 -1.25020287
14 H 1.0000 -1.52515141 0.16101559 -1.12163449
15 H 1.0000 0.85175847 1.95927710 -0.44641580
16 H 1.0000 0.73900491 0.88826789 -1.84157201
17 H 1.0000 2.20043855 -1.67249290 -1.24260953
18 H 1.0000 3.09489926 -0.33051991 0.61050353
19 H 1.0000 2.88069699 0.84313436 -0.50310305
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.2028896861
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6151046956 1.1943609056 -0.7046570880
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21495E-06
Largest S eigenvalue : 6.21495E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 994.2
Time prior to 1st pass: 994.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176296195 -1.12D+03 1.49D-06 1.69D-07 1000.1
d= 0,ls=0.0,diis 2 -551.6176296087 1.08D-08 2.22D-06 3.80D-07 1006.1
Total DFT energy = -551.617629608741
One electron energy = -1889.533011456474
Coulomb energy = 836.378333109528
Exchange-Corr. energy = -71.665840947859
Nuclear repulsion energy = 573.202889686065
Numeric. integr. density = 78.000036130504
Total iterative time = 11.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056986D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.263971D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397448 10 O s 219 0.250697 9 O s
252 0.245324 10 O s 190 0.228663 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226741D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390119 1 O s 64 0.263686 3 O s
10 0.234490 1 O s 35 0.233447 2 C s
68 0.154919 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174879D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403976 9 O s 248 -0.307535 10 O s
223 0.298155 9 O s 252 -0.200661 10 O s
Vector 14 Occ=2.000000D+00 E=-1.139022D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394772 3 O s 6 -0.330516 1 O s
68 0.270826 3 O s 10 -0.214587 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053014D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419120 11 N s 281 0.227336 11 N s
151 0.223518 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240531D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304935 5 C s 93 0.265895 4 C s
277 -0.173948 11 N s
Vector 17 Occ=2.000000D+00 E=-8.334983D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288509 6 C s 93 0.263394 4 C s
190 -0.162194 8 C s 277 0.162180 11 N s
Vector 18 Occ=2.000000D+00 E=-7.587868D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298384 5 C s 190 -0.203645 8 C s
93 -0.167308 4 C s 35 -0.163603 2 C s
Vector 19 Occ=2.000000D+00 E=-7.216242D-01
MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259383 10 O px 190 -0.191467 8 C s
245 0.174536 10 O px 253 0.164976 10 O px
155 0.155501 6 C s
Vector 20 Occ=2.000000D+00 E=-6.956953D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285134 1 O py 35 0.250196 2 C s
4 0.191817 1 O py 12 0.175811 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435748D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155171 8 C s
Vector 22 Occ=2.000000D+00 E=-6.230445D-01
MO Center= 1.4D+00, 5.0D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168048 11 N pz 362 0.162509 18 H s
Vector 23 Occ=2.000000D+00 E=-6.026803D-01
MO Center= 8.8D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181593 11 N px 152 0.167595 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915886D-01
MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177065 2 C s
Vector 25 Occ=2.000000D+00 E=-5.771834D-01
MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201580 9 O px 101 0.155345 4 C s
224 0.150507 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534417D-01
MO Center= 4.6D-01, -7.2D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177212 10 O pz 191 0.172657 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423391D-01
MO Center= -7.8D-01, 4.3D-01, 4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.247240 4 C s 9 -0.186003 1 O pz
66 0.159308 3 O py 159 -0.154130 6 C s
43 -0.153037 2 C s
Vector 28 Occ=2.000000D+00 E=-5.318226D-01
MO Center= -5.5D-01, 7.2D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.226418 4 C s 159 -0.177874 6 C s
36 -0.161479 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221935D-01
MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171503 10 O py
Vector 30 Occ=2.000000D+00 E=-4.938965D-01
MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.176893 5 C s 159 0.161785 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793553D-01
MO Center= -1.6D-01, -2.4D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.248358 6 C s 130 0.235919 5 C s
198 -0.214177 8 C s 250 0.177550 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632236D-01
MO Center= 3.4D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.173776 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484432D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221271 5 C px 94 0.210237 4 C px
127 -0.182355 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303001D-01
MO Center= -7.6D-01, 6.9D-01, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203534 1 O pz 13 0.164155 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.176766D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358161 4 C s 159 -0.335979 6 C s
222 -0.249689 9 O pz 251 0.229210 10 O pz
226 -0.224973 9 O pz 255 0.215276 10 O pz
130 -0.204504 5 C s 218 -0.167110 9 O pz
155 -0.155252 6 C s 247 0.153133 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998576D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.203055 11 N pz 284 0.197191 11 N pz
221 0.195652 9 O py 225 0.188789 9 O py
283 0.158470 11 N py 281 -0.153010 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883456D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286602 3 O px 7 0.261206 1 O px
11 0.255996 1 O px 69 -0.251229 3 O px
61 -0.191564 3 O px 3 0.175688 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624928D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222650 9 O py 225 0.220270 9 O py
281 0.184506 11 N s 155 0.169767 6 C s
280 -0.163195 11 N pz 284 -0.161104 11 N pz
279 -0.160152 11 N py 283 -0.160736 11 N py
217 0.152098 9 O py
Vector 39 Occ=2.000000D+00 E=-3.477077D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444464 4 C s 67 -0.343173 3 O pz
71 -0.316375 3 O pz 159 -0.281830 6 C s
63 -0.233272 3 O pz 43 -0.199219 2 C s
Vector 40 Occ=0.000000D+00 E=-2.267705D-02
MO Center= 3.3D+00, 4.4D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.858597 2 C s 159 1.754963 6 C s
160 1.386811 6 C px 364 -1.188022 18 H s
130 1.127522 5 C s 374 -1.047564 19 H s
198 0.866624 8 C s 344 -0.775079 16 H s
334 -0.704302 15 H s 101 -0.677070 4 C s
Vector 41 Occ=0.000000D+00 E=-3.268000D-03
MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.464399 4 C s 344 -2.285329 16 H s
198 2.216690 8 C s 314 -1.673903 13 H s
159 -1.399061 6 C s 364 1.218128 18 H s
178 1.130005 7 H s 133 -0.849640 5 C pz
161 0.841492 6 C py 103 0.601096 4 C py
Vector 42 Occ=0.000000D+00 E= 5.797133D-03
MO Center= 1.5D+00, 7.3D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.497220 8 C s 334 2.353655 15 H s
161 1.798261 6 C py 130 -1.754619 5 C s
354 -1.440583 17 H s 131 -1.411879 5 C px
133 -1.415020 5 C pz 159 -1.387191 6 C s
43 -1.360765 2 C s 344 -1.318518 16 H s
Vector 43 Occ=0.000000D+00 E= 8.062001D-03
MO Center= 6.7D-01, 1.6D-01, -4.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.030457 8 C s 178 2.940650 7 H s
374 -1.909021 19 H s 43 -1.892069 2 C s
162 -1.639609 6 C pz 130 1.265822 5 C s
200 -1.211283 8 C py 324 1.105570 14 H s
314 0.979367 13 H s 159 0.953213 6 C s
Vector 44 Occ=0.000000D+00 E= 1.936533D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.127569 4 C s 354 2.079566 17 H s
314 -1.862068 13 H s 198 -1.234980 8 C s
159 -1.204671 6 C s 199 -1.003083 8 C px
103 0.800563 4 C py 324 -0.779182 14 H s
43 0.755962 2 C s 131 0.736770 5 C px
Vector 45 Occ=0.000000D+00 E= 3.237836D-02
MO Center= -4.7D-01, 7.0D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.256157 6 C s 101 -6.788763 4 C s
130 5.638025 5 C s 198 -5.629102 8 C s
324 3.868350 14 H s 314 -3.008518 13 H s
103 2.974734 4 C py 344 -2.983058 16 H s
374 2.328682 19 H s 131 -2.239212 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326877D-02
MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.412596 4 C s 159 -4.882941 6 C s
178 4.055854 7 H s 160 3.495880 6 C px
344 3.002996 16 H s 314 -2.654050 13 H s
364 -2.157902 18 H s 133 2.086994 5 C pz
43 -1.959974 2 C s 130 -1.731000 5 C s
Vector 47 Occ=0.000000D+00 E= 3.625474D-02
MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.794154 4 C s 198 -5.437523 8 C s
43 -3.835638 2 C s 314 3.428784 13 H s
334 3.277153 15 H s 324 -2.744213 14 H s
344 -2.614778 16 H s 130 2.577809 5 C s
103 -2.525694 4 C py 354 2.354879 17 H s
Vector 48 Occ=0.000000D+00 E= 4.713429D-02
MO Center= -1.2D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.567198 2 C s 198 6.152308 8 C s
130 -5.458937 5 C s 101 -5.086395 4 C s
334 4.676677 15 H s 324 4.548350 14 H s
103 3.173834 4 C py 304 -3.096743 12 H s
344 -3.027283 16 H s 161 2.850841 6 C py
Vector 49 Occ=0.000000D+00 E= 4.949080D-02
MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.851758 4 C s 178 -4.211225 7 H s
131 3.223902 5 C px 344 -3.217133 16 H s
162 3.148644 6 C pz 132 -3.057616 5 C py
334 2.884370 15 H s 102 1.948331 4 C px
133 -1.701949 5 C pz 200 -1.568320 8 C py
Vector 50 Occ=0.000000D+00 E= 5.497771D-02
MO Center= -2.4D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.462526 2 C s 198 -3.725343 8 C s
285 3.385493 11 N s 334 3.131373 15 H s
160 -2.916573 6 C px 178 -2.690062 7 H s
200 -2.407229 8 C py 131 2.327892 5 C px
132 -2.196275 5 C py 324 2.184171 14 H s
Vector 51 Occ=0.000000D+00 E= 6.715043D-02
MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.471196 8 C s 43 -5.677042 2 C s
178 -4.472363 7 H s 159 -3.852694 6 C s
101 3.680800 4 C s 314 -3.514020 13 H s
161 3.470947 6 C py 130 -3.422878 5 C s
334 3.179724 15 H s 364 3.140179 18 H s
Vector 52 Occ=0.000000D+00 E= 7.890511D-02
MO Center= 6.8D-01, -1.9D-01, -2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.533173 11 N s 101 -5.315345 4 C s
131 -3.950985 5 C px 160 -3.491294 6 C px
178 3.059537 7 H s 198 -2.875886 8 C s
324 -2.837335 14 H s 374 2.109197 19 H s
200 -2.017712 8 C py 130 -1.927882 5 C s
Vector 53 Occ=0.000000D+00 E= 8.276270D-02
MO Center= -1.1D+00, 3.0D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.102524 4 C s 43 -11.081862 2 C s
130 4.125615 5 C s 46 3.532112 2 C pz
104 3.311252 4 C pz 162 3.293554 6 C pz
200 -3.189149 8 C py 160 -3.164333 6 C px
45 3.120178 2 C py 285 2.665746 11 N s
Vector 54 Occ=0.000000D+00 E= 9.074317D-02
MO Center= 6.2D-02, -1.4D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.663583 4 C s 159 -8.360488 6 C s
43 -7.799017 2 C s 160 -7.484714 6 C px
285 6.327344 11 N s 324 3.931223 14 H s
178 3.828023 7 H s 198 -2.939424 8 C s
130 -2.907179 5 C s 46 2.762108 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.477738D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.974582 8 C s 43 9.193540 2 C s
130 -8.194912 5 C s 161 7.916831 6 C py
101 -6.760903 4 C s 104 -5.388864 4 C pz
200 3.718557 8 C py 159 -3.485562 6 C s
199 3.128060 8 C px 324 -2.828987 14 H s
Vector 56 Occ=0.000000D+00 E= 9.942721D-02
MO Center= -4.9D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.431730 6 C s 101 6.336143 4 C s
43 4.308457 2 C s 130 -3.760971 5 C s
161 -3.712183 6 C py 102 3.102676 4 C px
131 3.098952 5 C px 200 2.742379 8 C py
72 -2.703271 3 O s 44 1.774073 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041601D-01
MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.440805 4 C s 159 -9.439118 6 C s
131 8.107941 5 C px 162 5.503734 6 C pz
102 4.574466 4 C px 43 -3.684678 2 C s
201 -3.636336 8 C pz 161 -3.612654 6 C py
46 3.135603 2 C pz 178 -2.564585 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096763D-01
MO Center= 5.8D-01, 2.1D-01, -9.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.364437 6 C s 130 15.536972 5 C s
198 -14.385310 8 C s 101 -11.648052 4 C s
160 7.941539 6 C px 285 -7.275531 11 N s
162 -5.494446 6 C pz 199 -5.071804 8 C px
102 -4.729220 4 C px 200 -4.265110 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184930D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.009190 8 C s 43 10.720072 2 C s
161 4.494008 6 C py 314 -4.235108 13 H s
101 -3.964973 4 C s 132 3.925987 5 C py
334 -3.681270 15 H s 133 -3.647485 5 C pz
344 -3.628229 16 H s 200 3.242147 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235334D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.231097 4 C s 159 -16.031211 6 C s
131 8.709444 5 C px 178 7.552578 7 H s
130 -6.991007 5 C s 43 -4.972684 2 C s
162 -3.495111 6 C pz 102 3.434006 4 C px
304 2.563163 12 H s 133 2.502081 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304872D-01
MO Center= 5.5D-01, 3.3D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.312458 8 C s 43 17.216774 2 C s
104 -8.586944 4 C pz 161 -8.095250 6 C py
159 7.573419 6 C s 131 7.043390 5 C px
101 -5.935390 4 C s 178 -5.679766 7 H s
130 5.198883 5 C s 133 5.016404 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355162D-01
MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.156114 8 C s 130 -8.078994 5 C s
178 6.626164 7 H s 132 5.590231 5 C py
101 -5.510960 4 C s 159 -5.494103 6 C s
161 5.344110 6 C py 334 -4.789991 15 H s
43 4.306452 2 C s 102 4.240548 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398561D-01
MO Center= 7.0D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.426509 8 C s 159 24.977589 6 C s
130 18.981370 5 C s 101 -17.560600 4 C s
161 -10.826896 6 C py 162 -9.408122 6 C pz
131 -8.343189 5 C px 285 -7.218471 11 N s
133 6.822715 5 C pz 199 -6.812387 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438861D-01
MO Center= 3.1D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.511230 8 C s 101 21.110434 4 C s
159 -18.346956 6 C s 43 -16.405295 2 C s
130 -11.446466 5 C s 161 7.985859 6 C py
46 6.619405 2 C pz 200 6.600071 8 C py
104 5.484069 4 C pz 344 5.339696 16 H s
Vector 65 Occ=0.000000D+00 E= 1.475920D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.431309 14 H s 103 8.104932 4 C py
101 -7.823088 4 C s 130 -5.635279 5 C s
314 -4.613397 13 H s 43 4.243374 2 C s
199 4.121720 8 C px 344 3.872367 16 H s
162 -3.352778 6 C pz 133 3.128795 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.512430D-01
MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.334098 4 C s 43 -7.926028 2 C s
178 -7.949102 7 H s 162 7.653965 6 C pz
132 -6.557505 5 C py 103 6.236687 4 C py
160 6.161687 6 C px 285 -5.607663 11 N s
133 -5.077409 5 C pz 314 -4.857299 13 H s
Vector 67 Occ=0.000000D+00 E= 1.616702D-01
MO Center= 1.1D-02, 2.0D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.075020 4 C s 198 8.247034 8 C s
344 7.732949 16 H s 324 -7.101228 14 H s
132 6.929489 5 C py 159 -6.024171 6 C s
133 5.395742 5 C pz 160 5.106196 6 C px
334 -5.088208 15 H s 103 -3.978951 4 C py
Vector 68 Occ=0.000000D+00 E= 1.654227D-01
MO Center= -1.8D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.884321 2 C s 198 -15.808474 8 C s
102 12.483818 4 C px 161 -9.296240 6 C py
160 8.607412 6 C px 159 -8.526801 6 C s
131 7.406426 5 C px 46 -7.037856 2 C pz
133 5.949030 5 C pz 130 -5.484901 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682150D-01
MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.677652 4 C s 159 -18.484940 6 C s
43 -15.762724 2 C s 131 7.583252 5 C px
161 -5.950797 6 C py 102 5.760526 4 C px
198 -5.566656 8 C s 104 4.835426 4 C pz
133 4.329996 5 C pz 46 3.703308 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741624D-01
MO Center= 2.0D-01, 8.4D-01, 9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.607080 2 C s 130 -23.918355 5 C s
159 -20.842559 6 C s 198 14.976789 8 C s
131 8.950906 5 C px 102 8.412776 4 C px
334 6.912757 15 H s 132 -6.294272 5 C py
324 5.494720 14 H s 103 5.398727 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813258D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.006164 4 C s 43 -19.256032 2 C s
159 -14.371079 6 C s 132 -9.640201 5 C py
104 8.121414 4 C pz 103 7.136512 4 C py
131 6.126638 5 C px 162 6.010906 6 C pz
334 4.968073 15 H s 46 4.465904 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985507D-01
MO Center= 1.8D+00, 6.5D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.731534 4 C s 159 -25.018742 6 C s
131 13.936047 5 C px 130 -11.333644 5 C s
102 9.579881 4 C px 198 6.626359 8 C s
178 5.983796 7 H s 133 3.845286 5 C pz
334 -3.701584 15 H s 132 -3.108611 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028087D-01
MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.599223 4 C s 159 -32.712563 6 C s
198 20.276303 8 C s 130 -18.085204 5 C s
131 15.060523 5 C px 162 12.118229 6 C pz
43 -9.066748 2 C s 102 8.754411 4 C px
285 6.827020 11 N s 178 -6.594047 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130771D-01
MO Center= 1.0D+00, -3.8D-03, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.992534 4 C s 43 -28.116320 2 C s
198 -27.199676 8 C s 130 12.296467 5 C s
132 -10.355887 5 C py 161 -10.243994 6 C py
285 9.129345 11 N s 162 8.896382 6 C pz
104 8.474343 4 C pz 131 8.223801 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186263D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.765254 8 C s 101 14.210656 4 C s
285 -9.030777 11 N s 162 7.511910 6 C pz
160 7.471050 6 C px 43 -7.329351 2 C s
178 -7.321330 7 H s 155 6.275700 6 C s
200 5.080530 8 C py 159 -4.732485 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265463D-01
MO Center= 3.3D-01, 8.6D-02, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.907536 2 C s 161 -6.468793 6 C py
198 -6.129083 8 C s 159 -5.978939 6 C s
101 5.417202 4 C s 162 -4.334826 6 C pz
131 4.081688 5 C px 14 -4.021317 1 O s
102 4.013777 4 C px 304 -3.973052 12 H s
Vector 77 Occ=0.000000D+00 E= 2.335118D-01
MO Center= -3.0D-01, -6.6D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.693714 8 C s 130 -10.777223 5 C s
159 -9.071617 6 C s 161 7.545378 6 C py
43 5.599624 2 C s 133 -4.662310 5 C pz
194 -3.696706 8 C s 160 3.423922 6 C px
200 3.208336 8 C py 126 2.584829 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421074D-01
MO Center= -1.6D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.862742 4 C s 43 13.958655 2 C s
198 10.297430 8 C s 104 -8.391930 4 C pz
130 -8.166728 5 C s 132 7.078960 5 C py
133 6.129922 5 C pz 334 -4.585771 15 H s
343 3.817009 16 H s 344 3.743505 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453353D-01
MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.249033 2 C s 101 -11.371917 4 C s
159 5.390605 6 C s 39 5.208795 2 C s
285 5.105745 11 N s 198 -4.907087 8 C s
14 -4.631603 1 O s 194 -4.554830 8 C s
46 -3.085551 2 C pz 227 2.903266 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549883D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.578734 8 C s 43 -12.250061 2 C s
161 8.365081 6 C py 285 -5.446657 11 N s
101 4.799042 4 C s 103 4.648960 4 C py
133 -4.513944 5 C pz 131 -4.098626 5 C px
104 3.893333 4 C pz 160 3.672128 6 C px
Vector 81 Occ=0.000000D+00 E= 2.624191D-01
MO Center= 9.5D-02, 1.0D+00, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.967996 2 C s 101 -14.281710 4 C s
130 -10.714080 5 C s 131 9.880375 5 C px
104 -9.315970 4 C pz 46 -7.690750 2 C pz
344 -6.549685 16 H s 102 6.377232 4 C px
14 -5.930999 1 O s 44 5.825774 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654153D-01
MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.978598 6 C s 130 13.820972 5 C s
101 -12.622595 4 C s 198 -10.671919 8 C s
285 -9.206844 11 N s 103 7.665330 4 C py
43 5.465382 2 C s 132 -5.444553 5 C py
126 -5.403212 5 C s 178 -5.067742 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728675D-01
MO Center= 9.3D-01, -7.5D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.762050 6 C s 285 -10.065077 11 N s
101 -9.345047 4 C s 178 -6.145675 7 H s
131 -5.992314 5 C px 160 5.907503 6 C px
130 5.805452 5 C s 198 4.695073 8 C s
133 -4.156465 5 C pz 161 3.848672 6 C py
Vector 84 Occ=0.000000D+00 E= 2.827169D-01
MO Center= 2.7D-01, -6.7D-01, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.842665 4 C s 159 -25.725971 6 C s
43 -19.328155 2 C s 198 16.334715 8 C s
130 -11.382280 5 C s 162 9.061010 6 C pz
104 8.834478 4 C pz 161 8.728274 6 C py
285 6.878671 11 N s 131 6.388246 5 C px
Vector 85 Occ=0.000000D+00 E= 2.907090D-01
MO Center= 3.5D-01, -2.5D-01, -4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.857378 8 C s 159 -23.951662 6 C s
130 -19.080894 5 C s 101 18.812184 4 C s
285 14.088527 11 N s 162 12.293895 6 C pz
160 -10.247502 6 C px 43 -8.409972 2 C s
161 8.064075 6 C py 178 -7.660154 7 H s
Vector 86 Occ=0.000000D+00 E= 2.948067D-01
MO Center= -3.4D-01, 7.9D-02, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.344828 4 C s 159 -34.570001 6 C s
198 22.509168 8 C s 130 -18.208067 5 C s
43 -12.387918 2 C s 131 6.849571 5 C px
285 6.855812 11 N s 200 6.284327 8 C py
102 5.651066 4 C px 104 4.598784 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.012188D-01
MO Center= -2.4D-01, -4.3D-01, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.303953 4 C s 43 -13.204081 2 C s
160 -7.971049 6 C px 103 7.518298 4 C py
285 7.279501 11 N s 324 6.043229 14 H s
159 -6.006227 6 C s 198 -5.953455 8 C s
132 -5.847500 5 C py 162 5.338781 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077648D-01
MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.889777 11 N s 198 -4.977002 8 C s
200 -4.329654 8 C py 131 -4.242818 5 C px
353 -3.862235 17 H s 101 -3.276905 4 C s
103 -3.211567 4 C py 363 -3.188233 18 H s
159 3.097790 6 C s 43 2.845826 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112191D-01
MO Center= -2.5D-01, -6.6D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.951002 4 C s 159 -11.976214 6 C s
198 11.035195 8 C s 160 6.666049 6 C px
285 -6.243497 11 N s 43 -6.122621 2 C s
161 6.051604 6 C py 103 -5.829815 4 C py
130 -5.225867 5 C s 303 4.957071 12 H s
Vector 90 Occ=0.000000D+00 E= 3.159049D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.769410 4 C s 159 -8.879135 6 C s
43 -8.522802 2 C s 160 7.185437 6 C px
198 4.746984 8 C s 130 -4.412610 5 C s
14 3.776171 1 O s 324 -3.750985 14 H s
39 -3.594801 2 C s 194 -3.568283 8 C s
Vector 91 Occ=0.000000D+00 E= 3.229000D-01
MO Center= -2.4D-01, -3.8D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.954669 4 C s 162 8.533332 6 C pz
198 -7.553961 8 C s 159 -6.866530 6 C s
43 -6.424230 2 C s 324 -4.507272 14 H s
161 -4.474145 6 C py 178 -4.248942 7 H s
256 4.029518 10 O s 103 -3.790051 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285693D-01
MO Center= -3.4D-01, 2.6D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.253045 4 C s 43 -24.232740 2 C s
159 -15.146856 6 C s 162 9.519941 6 C pz
160 -8.349937 6 C px 198 7.713234 8 C s
303 7.057341 12 H s 131 6.041263 5 C px
104 5.278240 4 C pz 14 -4.534652 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319335D-01
MO Center= -9.5D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.639586 4 C s 43 -10.573123 2 C s
162 -6.410979 6 C pz 178 5.545412 7 H s
130 5.319260 5 C s 256 -5.000665 10 O s
159 -4.956019 6 C s 103 -4.632441 4 C py
39 -4.535201 2 C s 160 4.031225 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410650D-01
MO Center= -8.0D-01, -6.0D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.621922 8 C s 43 -8.720731 2 C s
161 8.610265 6 C py 103 8.540706 4 C py
314 -6.772946 13 H s 102 -6.660979 4 C px
160 -4.256934 6 C px 201 4.269467 8 C pz
130 -4.224538 5 C s 131 -4.116063 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422447D-01
MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.484871 4 C s 159 -18.201149 6 C s
198 16.754160 8 C s 130 -9.159916 5 C s
160 8.056749 6 C px 285 -7.117269 11 N s
161 4.910167 6 C py 102 4.632612 4 C px
256 -4.038451 10 O s 162 3.431232 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565040D-01
MO Center= -7.9D-01, 9.0D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.342699 11 N s 43 7.824639 2 C s
178 6.151417 7 H s 162 -5.830709 6 C pz
46 -5.459802 2 C pz 101 5.350621 4 C s
102 5.174218 4 C px 131 5.186001 5 C px
160 -5.037022 6 C px 227 -4.404322 9 O s
Vector 97 Occ=0.000000D+00 E= 3.656042D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.855731 2 C s 101 -12.807780 4 C s
285 12.838767 11 N s 130 -5.825273 5 C s
160 -5.310986 6 C px 104 -5.101484 4 C pz
103 4.292443 4 C py 303 3.631110 12 H s
353 -3.427438 17 H s 72 -3.236777 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773672D-01
MO Center= -6.3D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.554251 5 C s 198 -26.425236 8 C s
159 23.577581 6 C s 43 -18.256562 2 C s
101 16.549462 4 C s 161 -9.347867 6 C py
285 -8.330304 11 N s 178 -6.707438 7 H s
46 6.410885 2 C pz 177 -6.410993 7 H s
Vector 99 Occ=0.000000D+00 E= 3.840122D-01
MO Center= -3.7D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.339703 2 C s 130 -13.834821 5 C s
159 -12.455167 6 C s 198 7.137506 8 C s
72 -7.065130 3 O s 102 5.700636 4 C px
131 5.135340 5 C px 46 -4.945272 2 C pz
285 -4.754987 11 N s 324 4.470041 14 H s
Vector 100 Occ=0.000000D+00 E= 3.934425D-01
MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.405974 4 C s 159 -25.879883 6 C s
256 14.664696 10 O s 198 -13.697127 8 C s
131 12.685796 5 C px 102 10.582145 4 C px
285 10.300771 11 N s 162 9.213775 6 C pz
132 -8.229988 5 C py 130 -7.669014 5 C s
Vector 101 Occ=0.000000D+00 E= 4.032043D-01
MO Center= -5.1D-01, -6.7D-01, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.263255 4 C s 159 -17.083414 6 C s
285 10.595067 11 N s 130 -10.122360 5 C s
162 8.794043 6 C pz 256 8.182995 10 O s
43 -7.512281 2 C s 132 -6.915573 5 C py
131 6.405142 5 C px 103 5.752404 4 C py
Vector 102 Occ=0.000000D+00 E= 4.141830D-01
MO Center= 2.3D-02, -3.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.612755 4 C s 159 -21.708086 6 C s
198 -15.553380 8 C s 285 14.631628 11 N s
131 11.580665 5 C px 102 10.185021 4 C px
14 -8.889661 1 O s 161 -8.869134 6 C py
43 8.732054 2 C s 227 7.086306 9 O s
Vector 103 Occ=0.000000D+00 E= 4.213810D-01
MO Center= -4.7D-01, -1.7D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.205577 2 C s 101 -22.140229 4 C s
14 -14.878005 1 O s 303 8.775566 12 H s
39 7.583955 2 C s 159 7.473637 6 C s
227 -4.960377 9 O s 45 -4.452920 2 C py
285 -4.312668 11 N s 46 -3.968276 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350271D-01
MO Center= -2.1D-01, 2.7D-01, 7.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.273143 4 C s 159 -11.698916 6 C s
14 -5.819291 1 O s 102 5.012630 4 C px
130 -4.839905 5 C s 126 -4.632842 5 C s
285 4.641169 11 N s 131 4.570765 5 C px
132 -4.586632 5 C py 256 -3.050651 10 O s
Vector 105 Occ=0.000000D+00 E= 4.499702D-01
MO Center= 1.7D-01, -4.7D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.855789 4 C s 285 8.315548 11 N s
256 -5.802033 10 O s 162 5.059713 6 C pz
39 4.896842 2 C s 160 -4.740666 6 C px
198 4.592466 8 C s 43 -4.537273 2 C s
303 -4.526467 12 H s 159 -4.458877 6 C s
Vector 106 Occ=0.000000D+00 E= 4.651268D-01
MO Center= -5.1D-01, 3.6D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.868238 2 C s 14 -8.116610 1 O s
198 -8.097667 8 C s 285 -6.706614 11 N s
39 6.052761 2 C s 103 5.771515 4 C py
227 5.517389 9 O s 132 -5.292440 5 C py
101 -5.008344 4 C s 160 4.791188 6 C px
Vector 107 Occ=0.000000D+00 E= 4.701974D-01
MO Center= -1.7D-01, 3.2D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.783841 8 C s 159 -23.032030 6 C s
130 -20.518035 5 C s 101 12.561169 4 C s
97 10.480855 4 C s 200 8.228525 8 C py
161 7.543394 6 C py 227 -6.578317 9 O s
194 5.649323 8 C s 131 5.378820 5 C px
Vector 108 Occ=0.000000D+00 E= 4.762726D-01
MO Center= 9.4D-01, 1.8D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.312061 8 C s 256 -5.918778 10 O s
194 5.558678 8 C s 126 4.742392 5 C s
155 4.742145 6 C s 200 3.883101 8 C py
161 3.767055 6 C py 227 -3.657413 9 O s
285 -3.542363 11 N s 353 3.443859 17 H s
Vector 109 Occ=0.000000D+00 E= 4.957874D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.579275 3 O s 39 -5.526718 2 C s
43 -5.275317 2 C s 155 4.533674 6 C s
133 -4.461039 5 C pz 101 -4.392958 4 C s
103 4.360494 4 C py 41 -3.439223 2 C py
194 -3.424733 8 C s 344 -3.354740 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044203D-01
MO Center= -2.3D-02, 1.0D+00, -4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.971906 2 C s 155 9.098533 6 C s
194 -7.114664 8 C s 133 -5.752694 5 C pz
39 5.535049 2 C s 14 -5.085117 1 O s
344 -4.313260 16 H s 72 -4.075436 3 O s
131 3.697323 5 C px 162 3.481933 6 C pz
center of mass
--------------
x = -0.04319977 y = -0.02370443 z = 0.03848659
moments of inertia (a.u.)
------------------
1479.752421318039 513.670304664444 420.255814911337
513.670304664444 1521.230077450782 -315.848440609670
420.255814911337 -315.848440609670 2185.668014584370
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.092823 -0.261141 -0.261141 2.615105
1 0 1 0 0.115639 -0.539361 -0.539361 1.194361
1 0 0 1 -1.015620 -0.155481 -0.155481 -0.704657
2 2 0 0 -40.044680 -326.271583 -326.271583 612.498486
2 1 1 0 3.642746 131.951416 131.951416 -260.260085
2 1 0 1 5.543024 108.791095 108.791095 -212.039167
2 0 2 0 -54.017700 -306.097447 -306.097447 558.177193
2 0 1 1 -6.568395 -78.494193 -78.494193 150.419991
2 0 0 2 -46.797045 -134.801881 -134.801881 222.806716
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.253536 0.252101 2.755278 -0.000026 -0.000093 0.000008
2 C -2.866528 2.358869 1.414063 -0.000058 0.000155 0.000005
3 O -3.087946 4.407306 2.351738 0.000089 -0.000122 -0.000037
4 C -2.039380 1.997796 -1.313421 0.000035 -0.000072 0.000064
5 C 0.849172 1.902018 -1.502474 0.000069 0.000224 0.000039
6 C 2.133305 -0.191588 0.048135 -0.000279 -0.000064 0.000001
7 H 1.657586 0.052890 2.040253 0.000130 -0.000023 -0.000002
8 C 1.080476 -2.764128 -0.750760 0.000155 0.000097 0.000045
9 O -0.998408 -3.483972 -0.149097 -0.000159 -0.000024 -0.000009
10 O 2.581637 -4.117696 -2.214414 0.000078 -0.000043 -0.000024
11 N 4.860741 -0.145837 -0.412282 0.000099 -0.000093 -0.000075
12 H -2.810929 -1.242921 1.770785 -0.000020 0.000046 0.000020
13 H -2.707438 3.632034 -2.362541 -0.000066 -0.000022 -0.000010
14 H -2.882118 0.304275 -2.119582 -0.000014 0.000024 -0.000035
15 H 1.609590 3.702497 -0.843604 -0.000003 0.000014 -0.000035
16 H 1.396517 1.678583 -3.480066 -0.000014 -0.000090 -0.000016
17 H 4.158226 -3.160553 -2.348192 -0.000014 -0.000011 0.000011
18 H 5.848512 -0.624592 1.153684 -0.000011 0.000065 0.000027
19 H 5.443728 1.593293 -0.950727 0.000007 0.000033 0.000024
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.32 |
----------------------------------------
| WALL | 0.01 | 11.44 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -551.61762961 -1.3D-06 0.00015 0.00003 0.00155 0.00471 1030.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33738 0.00006
2 Stretch 1 12 0.97579 -0.00005
3 Stretch 2 3 1.19790 -0.00013
4 Stretch 2 4 1.52029 -0.00001
5 Stretch 4 5 1.53266 0.00006
6 Stretch 4 13 1.08677 0.00001
7 Stretch 4 14 1.08811 -0.00000
8 Stretch 5 6 1.53704 0.00006
9 Stretch 5 15 1.09145 0.00000
10 Stretch 5 16 1.09226 0.00002
11 Stretch 6 7 1.09152 -0.00003
12 Stretch 6 8 1.53047 -0.00004
13 Stretch 6 11 1.46392 0.00010
14 Stretch 8 9 1.20693 0.00015
15 Stretch 8 10 1.32060 0.00008
16 Stretch 10 17 0.97857 -0.00002
17 Stretch 11 18 1.01198 0.00000
18 Stretch 11 19 1.01160 0.00002
19 Bend 1 2 3 121.30116 0.00000
20 Bend 1 2 4 116.30496 -0.00000
21 Bend 2 1 12 110.84053 -0.00001
22 Bend 2 4 5 110.68710 -0.00001
23 Bend 2 4 13 106.93667 0.00000
24 Bend 2 4 14 110.96029 -0.00000
25 Bend 3 2 4 122.35358 -0.00000
26 Bend 4 5 6 115.46192 -0.00002
27 Bend 4 5 15 108.54042 0.00000
28 Bend 4 5 16 109.30430 0.00001
29 Bend 5 4 13 108.50532 0.00000
30 Bend 5 4 14 110.84981 0.00002
31 Bend 5 6 7 109.15916 0.00001
32 Bend 5 6 8 109.43477 0.00001
33 Bend 5 6 11 109.57918 0.00000
34 Bend 6 5 15 107.19835 0.00001
35 Bend 6 5 16 108.43454 -0.00001
36 Bend 6 8 9 122.66116 0.00000
37 Bend 6 8 10 115.18093 -0.00001
38 Bend 6 11 18 111.64268 -0.00002
39 Bend 6 11 19 111.25966 -0.00001
40 Bend 7 6 8 106.75311 0.00001
41 Bend 7 6 11 112.71594 -0.00002
42 Bend 8 6 11 109.12543 -0.00001
43 Bend 8 10 17 105.93441 -0.00000
44 Bend 9 8 10 122.12814 0.00000
45 Bend 13 4 14 108.77081 -0.00002
46 Bend 15 5 16 107.62541 0.00000
47 Bend 18 11 19 107.51049 -0.00001
48 Torsion 1 2 4 5 -90.22187 -0.00003
49 Torsion 1 2 4 13 151.76716 -0.00003
50 Torsion 1 2 4 14 33.28654 -0.00001
51 Torsion 2 4 5 6 58.54092 0.00000
52 Torsion 2 4 5 15 -61.79780 -0.00001
53 Torsion 2 4 5 16 -178.91875 -0.00002
54 Torsion 3 2 1 12 -173.53033 -0.00000
55 Torsion 3 2 4 5 87.49547 -0.00003
56 Torsion 3 2 4 13 -30.51550 -0.00003
57 Torsion 3 2 4 14 -148.99611 -0.00001
58 Torsion 4 2 1 12 4.21290 -0.00001
59 Torsion 4 5 6 7 -59.09303 -0.00002
60 Torsion 4 5 6 8 57.40565 0.00001
61 Torsion 4 5 6 11 177.02602 0.00001
62 Torsion 5 6 8 9 -74.34610 0.00002
63 Torsion 5 6 8 10 103.70673 0.00001
64 Torsion 5 6 11 18 145.57235 -0.00002
65 Torsion 5 6 11 19 25.45860 0.00001
66 Torsion 6 5 4 13 175.59018 0.00000
67 Torsion 6 5 4 14 -65.03116 -0.00001
68 Torsion 6 8 10 17 4.45122 0.00001
69 Torsion 7 6 5 15 61.97435 -0.00001
70 Torsion 7 6 5 16 177.90486 -0.00001
71 Torsion 7 6 8 9 43.66631 0.00004
72 Torsion 7 6 8 10 -138.28086 0.00003
73 Torsion 7 6 11 18 23.80140 -0.00002
74 Torsion 7 6 11 19 -96.31234 0.00001
75 Torsion 8 6 5 15 178.47303 0.00001
76 Torsion 8 6 5 16 -65.59646 0.00002
77 Torsion 8 6 11 18 -94.61769 -0.00001
78 Torsion 8 6 11 19 145.26856 0.00002
79 Torsion 9 8 6 11 165.75481 0.00001
80 Torsion 9 8 10 17 -177.48449 0.00000
81 Torsion 10 8 6 11 -16.19237 0.00000
82 Torsion 11 6 5 15 -61.90660 0.00001
83 Torsion 11 6 5 16 54.02390 0.00002
84 Torsion 13 4 5 15 55.25147 -0.00001
85 Torsion 13 4 5 16 -61.86948 -0.00002
86 Torsion 14 4 5 15 174.63012 -0.00001
87 Torsion 14 4 5 16 57.50918 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21552E-06
Largest S eigenvalue : 6.21552E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.22D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1018.9
Time prior to 1st pass: 1018.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176258359 -1.12D+03 2.19D-05 2.65D-05 1024.8
d= 0,ls=0.0,diis 2 -551.6176299413 -4.11D-06 7.83D-06 3.89D-06 1030.7
d= 0,ls=0.0,diis 3 -551.6176297449 1.96D-07 4.17D-06 8.01D-06 1036.7
Total DFT energy = -551.617629744934
One electron energy = -1889.525243906274
Coulomb energy = 836.373552684817
Exchange-Corr. energy = -71.666341316257
Nuclear repulsion energy = 573.200402792780
Numeric. integr. density = 78.000035896142
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056987D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264049D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397599 10 O s 219 0.250512 9 O s
252 0.245402 10 O s 190 0.228631 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226762D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390569 1 O s 64 0.263106 3 O s
10 0.234779 1 O s 35 0.233347 2 C s
68 0.154558 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174928D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.404095 9 O s 248 -0.307373 10 O s
223 0.298225 9 O s 252 -0.200567 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138962D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395128 3 O s 6 -0.330000 1 O s
68 0.271056 3 O s 10 -0.214271 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053059D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419104 11 N s 281 0.227369 11 N s
151 0.223543 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240856D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304933 5 C s 93 0.265946 4 C s
277 -0.173923 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335130D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288489 6 C s 93 0.263374 4 C s
190 -0.162130 8 C s 277 0.162226 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588119D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298326 5 C s 190 -0.203776 8 C s
93 -0.167216 4 C s 35 -0.163588 2 C s
Vector 19 Occ=2.000000D+00 E=-7.217007D-01
MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259328 10 O px 190 -0.191377 8 C s
245 0.174498 10 O px 253 0.164932 10 O px
155 0.155398 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957712D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285179 1 O py 35 0.250124 2 C s
4 0.191851 1 O py 12 0.175808 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435978D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155264 8 C s
Vector 22 Occ=2.000000D+00 E=-6.230822D-01
MO Center= 1.4D+00, 4.9D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167952 11 N pz 362 0.162597 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027221D-01
MO Center= 8.8D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181625 11 N px 152 0.167633 6 C px
Vector 24 Occ=2.000000D+00 E=-5.916081D-01
MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177186 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772062D-01
MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201517 9 O px 101 0.155107 4 C s
224 0.150439 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534808D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177221 10 O pz 191 0.172888 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423549D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.248528 4 C s 9 -0.186066 1 O pz
66 0.158546 3 O py 159 -0.155100 6 C s
43 -0.153244 2 C s
Vector 28 Occ=2.000000D+00 E=-5.318329D-01
MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225513 4 C s 159 -0.176781 6 C s
36 -0.161816 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221816D-01
MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171805 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939307D-01
MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.176884 5 C s 159 0.162154 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793588D-01
MO Center= -1.6D-01, -2.4D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.248538 6 C s 130 0.236044 5 C s
198 -0.214480 8 C s 250 0.177536 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632155D-01
MO Center= 3.2D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.173022 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484911D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221385 5 C px 94 0.210402 4 C px
127 -0.182479 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303262D-01
MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203547 1 O pz 13 0.164171 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.177112D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358369 4 C s 159 -0.336039 6 C s
222 -0.249599 9 O pz 251 0.229109 10 O pz
226 -0.224881 9 O pz 255 0.215175 10 O pz
130 -0.204700 5 C s 218 -0.167049 9 O pz
155 -0.154856 6 C s 247 0.153063 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998332D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.203457 11 N pz 284 0.197549 11 N pz
221 0.195515 9 O py 225 0.188686 9 O py
283 0.158044 11 N py 281 -0.153268 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883106D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286779 3 O px 7 0.260977 1 O px
11 0.255799 1 O px 69 -0.251396 3 O px
61 -0.191682 3 O px 3 0.175536 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624864D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222534 9 O py 225 0.220141 9 O py
281 0.184790 11 N s 155 0.169515 6 C s
280 -0.163602 11 N pz 284 -0.161481 11 N pz
279 -0.159918 11 N py 283 -0.160545 11 N py
217 0.152018 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476255D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444730 4 C s 67 -0.343379 3 O pz
71 -0.316574 3 O pz 159 -0.282034 6 C s
63 -0.233407 3 O pz 43 -0.198896 2 C s
Vector 40 Occ=0.000000D+00 E=-2.268436D-02
MO Center= 3.3D+00, 4.3D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.857035 2 C s 159 1.751698 6 C s
160 1.385524 6 C px 364 -1.188029 18 H s
130 1.126481 5 C s 374 -1.047288 19 H s
198 0.868604 8 C s 344 -0.775161 16 H s
334 -0.703985 15 H s 101 -0.675939 4 C s
Vector 41 Occ=0.000000D+00 E=-3.270163D-03
MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.455678 4 C s 344 -2.286309 16 H s
198 2.219957 8 C s 314 -1.673073 13 H s
159 -1.396614 6 C s 364 1.218982 18 H s
178 1.129522 7 H s 133 -0.851260 5 C pz
161 0.844161 6 C py 103 0.600787 4 C py
Vector 42 Occ=0.000000D+00 E= 5.782546D-03
MO Center= 1.5D+00, 7.3D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.499909 8 C s 334 2.352232 15 H s
161 1.797612 6 C py 130 -1.755055 5 C s
354 -1.440504 17 H s 131 -1.413672 5 C px
133 -1.416261 5 C pz 159 -1.386714 6 C s
43 -1.358602 2 C s 344 -1.317248 16 H s
Vector 43 Occ=0.000000D+00 E= 8.064794D-03
MO Center= 6.7D-01, 1.6D-01, -7.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.017088 8 C s 178 2.944991 7 H s
374 -1.907668 19 H s 43 -1.895742 2 C s
162 -1.641974 6 C pz 130 1.259548 5 C s
200 -1.209492 8 C py 324 1.100635 14 H s
314 0.980625 13 H s 159 0.948424 6 C s
Vector 44 Occ=0.000000D+00 E= 1.936145D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.131818 4 C s 354 2.080123 17 H s
314 -1.862249 13 H s 198 -1.228114 8 C s
159 -1.208298 6 C s 199 -1.001473 8 C px
103 0.800089 4 C py 324 -0.781060 14 H s
43 0.756401 2 C s 131 0.738333 5 C px
Vector 45 Occ=0.000000D+00 E= 3.237507D-02
MO Center= -4.6D-01, 7.2D-02, -6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.239871 6 C s 101 -6.768013 4 C s
130 5.635269 5 C s 198 -5.640927 8 C s
324 3.870221 14 H s 314 -3.022652 13 H s
103 2.979681 4 C py 344 -2.967150 16 H s
374 2.325149 19 H s 131 -2.233130 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326862D-02
MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.456638 4 C s 159 -4.922938 6 C s
178 4.060802 7 H s 160 3.509071 6 C px
344 3.016402 16 H s 314 -2.634021 13 H s
364 -2.151943 18 H s 133 2.095111 5 C pz
43 -1.949808 2 C s 130 -1.759132 5 C s
Vector 47 Occ=0.000000D+00 E= 3.626736D-02
MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.786368 4 C s 198 -5.427932 8 C s
43 -3.836084 2 C s 314 3.434001 13 H s
334 3.281832 15 H s 324 -2.740346 14 H s
344 -2.623248 16 H s 130 2.572228 5 C s
103 -2.525314 4 C py 354 2.355092 17 H s
Vector 48 Occ=0.000000D+00 E= 4.712747D-02
MO Center= -1.2D-01, -7.3D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.561529 2 C s 198 6.162986 8 C s
130 -5.457436 5 C s 101 -5.082731 4 C s
334 4.664417 15 H s 324 4.537936 14 H s
103 3.164975 4 C py 304 -3.101319 12 H s
344 -3.026142 16 H s 161 2.853323 6 C py
Vector 49 Occ=0.000000D+00 E= 4.949414D-02
MO Center= -6.6D-01, 5.6D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.854911 4 C s 178 -4.216722 7 H s
131 3.226044 5 C px 344 -3.217449 16 H s
162 3.151066 6 C pz 132 -3.057552 5 C py
334 2.885786 15 H s 102 1.949483 4 C px
133 -1.702384 5 C pz 200 -1.571188 8 C py
Vector 50 Occ=0.000000D+00 E= 5.496855D-02
MO Center= -2.4D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.472207 2 C s 198 -3.706419 8 C s
285 3.387180 11 N s 334 3.142002 15 H s
160 -2.916514 6 C px 178 -2.690782 7 H s
200 -2.403522 8 C py 131 2.330704 5 C px
132 -2.203516 5 C py 324 2.202607 14 H s
Vector 51 Occ=0.000000D+00 E= 6.714757D-02
MO Center= 1.2D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.474934 8 C s 43 -5.669009 2 C s
178 -4.478658 7 H s 159 -3.844471 6 C s
101 3.674572 4 C s 314 -3.523753 13 H s
161 3.471354 6 C py 130 -3.424297 5 C s
334 3.188843 15 H s 364 3.140458 18 H s
Vector 52 Occ=0.000000D+00 E= 7.889149D-02
MO Center= 6.8D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.532320 11 N s 101 -5.315360 4 C s
131 -3.955999 5 C px 160 -3.489444 6 C px
178 3.052872 7 H s 198 -2.875091 8 C s
324 -2.833832 14 H s 374 2.103974 19 H s
200 -2.015820 8 C py 130 -1.926910 5 C s
Vector 53 Occ=0.000000D+00 E= 8.276767D-02
MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.104229 4 C s 43 -11.103553 2 C s
130 4.126101 5 C s 46 3.539919 2 C pz
104 3.315962 4 C pz 162 3.283155 6 C pz
200 -3.191754 8 C py 160 -3.170867 6 C px
45 3.124060 2 C py 285 2.670063 11 N s
Vector 54 Occ=0.000000D+00 E= 9.077705D-02
MO Center= 6.4D-02, -1.4D-01, -4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.647586 4 C s 159 -8.353416 6 C s
43 -7.782441 2 C s 160 -7.486671 6 C px
285 6.330617 11 N s 324 3.935427 14 H s
178 3.840845 7 H s 198 -2.961373 8 C s
130 -2.917009 5 C s 46 2.753151 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.476295D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.976195 8 C s 43 9.190415 2 C s
130 -8.205216 5 C s 161 7.914002 6 C py
101 -6.746770 4 C s 104 -5.389137 4 C pz
200 3.720154 8 C py 159 -3.510125 6 C s
199 3.133464 8 C px 324 -2.825864 14 H s
Vector 56 Occ=0.000000D+00 E= 9.943774D-02
MO Center= -5.0D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.488322 6 C s 101 6.380059 4 C s
43 4.289681 2 C s 130 -3.802743 5 C s
161 -3.708444 6 C py 102 3.113236 4 C px
131 3.118620 5 C px 200 2.749876 8 C py
72 -2.699494 3 O s 44 1.767098 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041471D-01
MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.500472 4 C s 159 -9.496349 6 C s
131 8.129046 5 C px 162 5.518154 6 C pz
102 4.586250 4 C px 43 -3.714859 2 C s
201 -3.645245 8 C pz 161 -3.616036 6 C py
46 3.132431 2 C pz 178 -2.561653 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096735D-01
MO Center= 5.8D-01, 2.2D-01, -8.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.281120 6 C s 130 15.506148 5 C s
198 -14.329760 8 C s 101 -11.548447 4 C s
160 7.939904 6 C px 285 -7.266185 11 N s
162 -5.488544 6 C pz 199 -5.066957 8 C px
102 -4.707017 4 C px 200 -4.247837 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184882D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.040797 8 C s 43 10.738107 2 C s
161 4.502899 6 C py 314 -4.229451 13 H s
101 -3.984422 4 C s 132 3.927314 5 C py
133 -3.659499 5 C pz 334 -3.677292 15 H s
344 -3.631897 16 H s 200 3.248317 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235415D-01
MO Center= 8.6D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.152213 4 C s 159 -15.962557 6 C s
131 8.695453 5 C px 178 7.554778 7 H s
130 -6.970707 5 C s 43 -4.917693 2 C s
162 -3.506636 6 C pz 102 3.421429 4 C px
304 2.563031 12 H s 133 2.498357 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304584D-01
MO Center= 5.5D-01, 3.3D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.336894 8 C s 43 17.208803 2 C s
104 -8.583712 4 C pz 161 -8.101754 6 C py
159 7.619398 6 C s 131 7.030730 5 C px
101 -5.966597 4 C s 178 -5.693752 7 H s
130 5.245664 5 C s 133 5.013225 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355059D-01
MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.092691 8 C s 130 -8.021561 5 C s
178 6.611378 7 H s 132 5.577019 5 C py
101 -5.521500 4 C s 159 -5.436144 6 C s
161 5.317755 6 C py 334 -4.777882 15 H s
43 4.317212 2 C s 102 4.224392 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398635D-01
MO Center= 6.8D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.451106 8 C s 159 24.984798 6 C s
130 19.015797 5 C s 101 -17.529739 4 C s
161 -10.839981 6 C py 162 -9.392188 6 C pz
131 -8.347461 5 C px 285 -7.210969 11 N s
133 6.815612 5 C pz 199 -6.814018 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438752D-01
MO Center= 3.5D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.509147 8 C s 101 21.184513 4 C s
159 -18.377765 6 C s 43 -16.410930 2 C s
130 -11.469172 5 C s 161 7.977607 6 C py
46 6.618652 2 C pz 200 6.601046 8 C py
104 5.480872 4 C pz 344 5.326693 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476233D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.433259 14 H s 103 8.118960 4 C py
101 -7.852611 4 C s 130 -5.635242 5 C s
314 -4.620067 13 H s 43 4.248087 2 C s
199 4.100542 8 C px 344 3.893257 16 H s
162 -3.379319 6 C pz 133 3.157955 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.512162D-01
MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.295795 4 C s 178 -7.959112 7 H s
43 -7.863516 2 C s 162 7.656271 6 C pz
132 -6.568728 5 C py 103 6.248415 4 C py
160 6.147301 6 C px 285 -5.594979 11 N s
133 -5.084275 5 C pz 314 -4.866091 13 H s
Vector 67 Occ=0.000000D+00 E= 1.616870D-01
MO Center= 6.1D-03, 2.1D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.162653 4 C s 198 8.323632 8 C s
344 7.739132 16 H s 324 -7.091380 14 H s
132 6.929662 5 C py 159 -6.052197 6 C s
133 5.385468 5 C pz 160 5.079473 6 C px
334 -5.088100 15 H s 103 -3.956843 4 C py
Vector 68 Occ=0.000000D+00 E= 1.654196D-01
MO Center= -1.8D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.865723 2 C s 198 -15.741308 8 C s
102 12.515438 4 C px 161 -9.307126 6 C py
159 -8.682574 6 C s 160 8.638205 6 C px
131 7.451847 5 C px 46 -7.037468 2 C pz
133 5.967917 5 C pz 130 -5.557792 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682155D-01
MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.617691 4 C s 159 -18.384469 6 C s
43 -15.849527 2 C s 131 7.541185 5 C px
161 -5.922391 6 C py 102 5.711644 4 C px
198 -5.545576 8 C s 104 4.862720 4 C pz
133 4.302407 5 C pz 46 3.729347 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741877D-01
MO Center= 2.0D-01, 8.4D-01, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.602567 2 C s 130 -23.918573 5 C s
159 -20.843647 6 C s 198 14.986474 8 C s
131 8.953369 5 C px 102 8.402338 4 C px
334 6.900169 15 H s 132 -6.268690 5 C py
324 5.476439 14 H s 103 5.376691 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813368D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.039353 4 C s 43 -19.166036 2 C s
159 -14.464998 6 C s 132 -9.632620 5 C py
104 8.092656 4 C pz 103 7.150485 4 C py
131 6.175678 5 C px 162 6.007963 6 C pz
334 4.963552 15 H s 46 4.445499 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985325D-01
MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.526360 4 C s 159 -24.872451 6 C s
131 13.865103 5 C px 130 -11.287455 5 C s
102 9.541863 4 C px 198 6.564064 8 C s
178 6.019477 7 H s 133 3.852951 5 C pz
334 -3.716497 15 H s 132 -3.069577 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028125D-01
MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.828390 4 C s 159 -32.798615 6 C s
198 20.227729 8 C s 130 -18.100412 5 C s
131 15.144342 5 C px 162 12.156826 6 C pz
43 -9.159755 2 C s 102 8.801416 4 C px
285 6.854109 11 N s 178 -6.606903 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130656D-01
MO Center= 1.0D+00, -2.5D-03, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.949979 4 C s 43 -28.143120 2 C s
198 -27.335072 8 C s 130 12.332595 5 C s
132 -10.369254 5 C py 161 -10.258073 6 C py
285 9.126756 11 N s 162 8.827160 6 C pz
104 8.490898 4 C pz 131 8.200616 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186426D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.631232 8 C s 101 14.179884 4 C s
285 -9.014751 11 N s 162 7.502537 6 C pz
160 7.439309 6 C px 43 -7.360177 2 C s
178 -7.307145 7 H s 155 6.281315 6 C s
200 5.053885 8 C py 159 -4.660488 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265203D-01
MO Center= 3.3D-01, 8.6D-02, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.910725 2 C s 161 -6.451609 6 C py
159 -6.131033 6 C s 198 -6.041350 8 C s
101 5.562322 4 C s 162 -4.302882 6 C pz
131 4.162870 5 C px 102 4.060270 4 C px
14 -4.022952 1 O s 304 -3.974141 12 H s
Vector 77 Occ=0.000000D+00 E= 2.335219D-01
MO Center= -2.9D-01, -6.6D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.779227 8 C s 130 -10.782372 5 C s
159 -9.068887 6 C s 161 7.569135 6 C py
43 5.608250 2 C s 133 -4.674576 5 C pz
194 -3.702044 8 C s 160 3.438207 6 C px
200 3.226322 8 C py 126 2.583204 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421118D-01
MO Center= -1.6D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.858103 4 C s 43 13.900152 2 C s
198 10.226476 8 C s 104 -8.394734 4 C pz
130 -8.115778 5 C s 132 7.061111 5 C py
133 6.150283 5 C pz 334 -4.571964 15 H s
343 3.813564 16 H s 344 3.747802 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453385D-01
MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.359149 2 C s 101 -11.478923 4 C s
159 5.369512 6 C s 39 5.202146 2 C s
285 5.121828 11 N s 198 -4.830765 8 C s
14 -4.637529 1 O s 194 -4.562065 8 C s
46 -3.105098 2 C pz 227 2.895156 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549665D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.509890 8 C s 43 -12.112649 2 C s
161 8.322972 6 C py 285 -5.479215 11 N s
101 4.739070 4 C s 103 4.683035 4 C py
133 -4.505694 5 C pz 131 -4.057823 5 C px
104 3.838666 4 C pz 160 3.683104 6 C px
Vector 81 Occ=0.000000D+00 E= 2.623729D-01
MO Center= 9.6D-02, 1.0D+00, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.954621 2 C s 101 -14.316192 4 C s
130 -10.619424 5 C s 131 9.901733 5 C px
104 -9.318581 4 C pz 46 -7.686216 2 C pz
344 -6.551622 16 H s 102 6.367492 4 C px
14 -5.928995 1 O s 44 5.827315 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654192D-01
MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.051429 6 C s 130 13.903253 5 C s
101 -12.668876 4 C s 198 -10.770573 8 C s
285 -9.221898 11 N s 103 7.645963 4 C py
132 -5.428564 5 C py 43 5.385570 2 C s
126 -5.409174 5 C s 178 -5.055026 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728546D-01
MO Center= 9.3D-01, -7.5D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.756396 6 C s 285 -10.051240 11 N s
101 -9.282088 4 C s 178 -6.139296 7 H s
131 -6.033517 5 C px 160 5.896976 6 C px
130 5.836293 5 C s 198 4.694780 8 C s
133 -4.143608 5 C pz 161 3.856199 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826914D-01
MO Center= 2.8D-01, -6.7D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.823702 4 C s 159 -25.716106 6 C s
43 -19.353808 2 C s 198 16.403727 8 C s
130 -11.430502 5 C s 162 9.112340 6 C pz
104 8.846679 4 C pz 161 8.760224 6 C py
285 6.921621 11 N s 131 6.370548 5 C px
Vector 85 Occ=0.000000D+00 E= 2.906635D-01
MO Center= 3.5D-01, -2.5D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.710466 8 C s 159 -23.739475 6 C s
130 -18.976827 5 C s 101 18.595067 4 C s
285 14.053968 11 N s 162 12.264306 6 C pz
160 -10.268132 6 C px 43 -8.351911 2 C s
161 8.011338 6 C py 178 -7.659327 7 H s
Vector 86 Occ=0.000000D+00 E= 2.947724D-01
MO Center= -3.4D-01, 8.3D-02, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.389339 4 C s 159 -34.610980 6 C s
198 22.584489 8 C s 130 -18.275413 5 C s
43 -12.407895 2 C s 285 6.880916 11 N s
131 6.845979 5 C px 200 6.301697 8 C py
102 5.644699 4 C px 104 4.607267 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011972D-01
MO Center= -2.4D-01, -4.3D-01, -9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.233393 4 C s 43 -13.197986 2 C s
160 -7.959241 6 C px 103 7.516509 4 C py
285 7.231660 11 N s 198 -6.041362 8 C s
324 6.041866 14 H s 159 -5.909614 6 C s
132 -5.840543 5 C py 162 5.326889 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077596D-01
MO Center= 4.1D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.853746 11 N s 198 -4.935240 8 C s
200 -4.318963 8 C py 131 -4.234506 5 C px
353 -3.866860 17 H s 103 -3.208745 4 C py
101 -3.177851 4 C s 363 -3.161393 18 H s
159 3.037063 6 C s 43 2.783277 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112288D-01
MO Center= -2.5D-01, -6.7D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.992475 4 C s 159 -12.013091 6 C s
198 11.109801 8 C s 160 6.690781 6 C px
285 -6.287047 11 N s 43 -6.161330 2 C s
161 6.064583 6 C py 103 -5.836920 4 C py
130 -5.260902 5 C s 303 4.978020 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158842D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.860303 4 C s 159 -8.927691 6 C s
43 -8.554081 2 C s 160 7.119838 6 C px
198 4.734232 8 C s 130 -4.438845 5 C s
14 3.783224 1 O s 324 -3.758070 14 H s
39 -3.604757 2 C s 194 -3.565502 8 C s
Vector 91 Occ=0.000000D+00 E= 3.228988D-01
MO Center= -2.5D-01, -3.6D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.923178 4 C s 162 8.494358 6 C pz
198 -7.576528 8 C s 159 -6.822813 6 C s
43 -6.397256 2 C s 324 -4.497671 14 H s
161 -4.473464 6 C py 178 -4.240947 7 H s
256 4.012040 10 O s 103 -3.814499 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285562D-01
MO Center= -3.4D-01, 2.5D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.414219 4 C s 43 -24.283148 2 C s
159 -15.116736 6 C s 162 9.512436 6 C pz
160 -8.339823 6 C px 198 7.573329 8 C s
303 7.035044 12 H s 131 6.077362 5 C px
104 5.302925 4 C pz 14 -4.527516 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319559D-01
MO Center= -9.0D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.336867 4 C s 43 -10.388995 2 C s
162 -6.503905 6 C pz 178 5.578447 7 H s
130 5.319977 5 C s 256 -5.020546 10 O s
159 -4.807729 6 C s 103 -4.612158 4 C py
39 -4.537361 2 C s 160 4.021066 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410707D-01
MO Center= -8.0D-01, -6.0D-01, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.657282 8 C s 43 -8.780365 2 C s
161 8.621823 6 C py 103 8.531962 4 C py
314 -6.773947 13 H s 102 -6.648998 4 C px
160 -4.255384 6 C px 201 4.260181 8 C pz
130 -4.219929 5 C s 131 -4.101972 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422401D-01
MO Center= -7.5D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.529594 4 C s 159 -18.228623 6 C s
198 16.736525 8 C s 130 -9.185079 5 C s
160 8.090715 6 C px 285 -7.128064 11 N s
161 4.874254 6 C py 102 4.656218 4 C px
256 -4.053112 10 O s 162 3.435284 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565157D-01
MO Center= -7.9D-01, 9.0D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.336092 11 N s 43 7.814473 2 C s
178 6.148193 7 H s 162 -5.814716 6 C pz
46 -5.452411 2 C pz 101 5.423170 4 C s
102 5.186796 4 C px 131 5.197974 5 C px
160 -5.021650 6 C px 159 -4.440066 6 C s
Vector 97 Occ=0.000000D+00 E= 3.656221D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.939015 2 C s 101 -12.898016 4 C s
285 12.879096 11 N s 130 -5.921408 5 C s
160 -5.314886 6 C px 104 -5.133159 4 C pz
103 4.294539 4 C py 303 3.648742 12 H s
353 -3.438481 17 H s 72 -3.234359 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773978D-01
MO Center= -6.5D-02, 8.2D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.510727 5 C s 198 -26.401755 8 C s
159 23.560999 6 C s 43 -18.201859 2 C s
101 16.546158 4 C s 161 -9.359235 6 C py
285 -8.285596 11 N s 178 -6.702315 7 H s
46 6.407875 2 C pz 177 -6.417203 7 H s
Vector 99 Occ=0.000000D+00 E= 3.840022D-01
MO Center= -3.7D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.385275 2 C s 130 -13.738493 5 C s
159 -12.265022 6 C s 198 7.159935 8 C s
72 -7.075199 3 O s 102 5.638583 4 C px
131 5.071256 5 C px 46 -4.952778 2 C pz
285 -4.810619 11 N s 324 4.460558 14 H s
Vector 100 Occ=0.000000D+00 E= 3.933744D-01
MO Center= 6.3D-01, -6.2D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.400251 4 C s 159 -25.925454 6 C s
256 14.664410 10 O s 198 -13.660284 8 C s
131 12.704530 5 C px 102 10.601823 4 C px
285 10.273379 11 N s 162 9.229228 6 C pz
132 -8.227961 5 C py 130 -7.752044 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031452D-01
MO Center= -5.1D-01, -6.8D-01, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.225806 4 C s 159 -17.104309 6 C s
285 10.591379 11 N s 130 -10.174709 5 C s
162 8.786341 6 C pz 256 8.173757 10 O s
43 -7.374749 2 C s 132 -6.905454 5 C py
131 6.427846 5 C px 103 5.747813 4 C py
Vector 102 Occ=0.000000D+00 E= 4.141200D-01
MO Center= 1.2D-02, -3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.436757 4 C s 159 -21.629592 6 C s
198 -15.552878 8 C s 285 14.557943 11 N s
131 11.562562 5 C px 102 10.194873 4 C px
14 -9.014013 1 O s 43 8.947317 2 C s
161 -8.882624 6 C py 130 -7.029667 5 C s
Vector 103 Occ=0.000000D+00 E= 4.214643D-01
MO Center= -4.6D-01, -1.7D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.187357 2 C s 101 -22.461377 4 C s
14 -14.801388 1 O s 303 8.759601 12 H s
159 7.660426 6 C s 39 7.567402 2 C s
227 -5.016630 9 O s 45 -4.427760 2 C py
285 -4.422806 11 N s 46 -3.956174 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350237D-01
MO Center= -2.1D-01, 2.6D-01, 6.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.132439 4 C s 159 -11.620070 6 C s
14 -5.883491 1 O s 102 5.001956 4 C px
130 -4.836818 5 C s 126 -4.644829 5 C s
132 -4.590422 5 C py 285 4.609879 11 N s
131 4.542925 5 C px 256 -3.051875 10 O s
Vector 105 Occ=0.000000D+00 E= 4.499215D-01
MO Center= 1.8D-01, -4.7D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.856784 4 C s 285 8.299060 11 N s
256 -5.829719 10 O s 162 5.046815 6 C pz
39 4.882757 2 C s 198 4.780400 8 C s
160 -4.723283 6 C px 159 -4.547417 6 C s
303 -4.502460 12 H s 43 -4.476219 2 C s
Vector 106 Occ=0.000000D+00 E= 4.651377D-01
MO Center= -5.1D-01, 3.8D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.838272 2 C s 14 -8.100824 1 O s
198 -8.139045 8 C s 285 -6.668700 11 N s
39 6.058593 2 C s 103 5.770498 4 C py
227 5.546929 9 O s 132 -5.309452 5 C py
101 -4.985203 4 C s 160 4.766003 6 C px
Vector 107 Occ=0.000000D+00 E= 4.702916D-01
MO Center= -1.7D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.829284 8 C s 159 -23.029788 6 C s
130 -20.571125 5 C s 101 12.464753 4 C s
97 10.461349 4 C s 200 8.240016 8 C py
161 7.562904 6 C py 227 -6.597297 9 O s
194 5.640487 8 C s 43 5.364310 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762852D-01
MO Center= 9.4D-01, 1.8D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.199482 8 C s 256 -5.908692 10 O s
194 5.542437 8 C s 126 4.745873 5 C s
155 4.738088 6 C s 200 3.854419 8 C py
161 3.729715 6 C py 227 -3.632138 9 O s
285 -3.475840 11 N s 353 3.428539 17 H s
Vector 109 Occ=0.000000D+00 E= 4.957485D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.588816 3 O s 39 -5.549255 2 C s
43 -5.345897 2 C s 155 4.507561 6 C s
133 -4.436110 5 C pz 103 4.350819 4 C py
101 -4.325073 4 C s 41 -3.437761 2 C py
194 -3.436112 8 C s 344 -3.337077 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044506D-01
MO Center= -2.1D-02, 1.0D+00, -4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.962355 2 C s 155 9.104258 6 C s
194 -7.087359 8 C s 133 -5.768088 5 C pz
39 5.537925 2 C s 14 -5.094849 1 O s
344 -4.316806 16 H s 72 -4.057955 3 O s
131 3.711480 5 C px 159 -3.493773 6 C s
center of mass
--------------
x = -0.04343687 y = -0.02334259 z = 0.03825175
moments of inertia (a.u.)
------------------
1480.020237312280 514.148117490200 420.258236091448
514.148117490200 1521.286477647934 -315.913478600908
420.258236091448 -315.913478600908 2186.070575748327
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.094642 -0.252146 -0.252146 2.598933
1 0 1 0 0.114384 -0.552398 -0.552398 1.219181
1 0 0 1 -1.015275 -0.147266 -0.147266 -0.720742
2 2 0 0 -40.052897 -326.290293 -326.290293 612.527689
2 1 1 0 3.643940 132.072850 132.072850 -260.501759
2 1 0 1 5.541940 108.791149 108.791149 -212.040358
2 0 2 0 -54.016231 -306.169255 -306.169255 558.322280
2 0 1 1 -6.563369 -78.510298 -78.510298 150.457226
2 0 0 2 -46.792001 -134.791454 -134.791454 222.790906
Line search:
step= 1.00 grad=-1.2D-06 hess= 1.0D-06 energy= -551.617630 mode=accept
new step= 1.00 predicted energy= -551.617630
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.72059664 0.13429433 1.45849580
2 C 6.0000 -1.51736255 1.24883060 0.74791544
3 O 8.0000 -1.63611196 2.33311189 1.24326611
4 C 6.0000 -1.07918927 1.05701563 -0.69504823
5 C 6.0000 0.44928873 1.00637707 -0.79476320
6 C 6.0000 1.12892986 -0.10150150 0.02559983
7 H 1.0000 0.87642352 0.02731953 1.07968299
8 C 6.0000 0.57191232 -1.46288204 -0.39755255
9 O 8.0000 -0.52803866 -1.84379554 -0.07865773
10 O 8.0000 1.36597692 -2.17894047 -1.17243467
11 N 7.0000 2.57200374 -0.07689440 -0.21808729
12 H 1.0000 -1.48554952 -0.65708130 0.93817794
13 H 1.0000 -1.43246858 1.92124491 -1.25121685
14 H 1.0000 -1.52483059 0.16033832 -1.12091518
15 H 1.0000 0.85209888 1.95883355 -0.44572322
16 H 1.0000 0.73892624 0.88883885 -1.84131623
17 H 1.0000 2.19985416 -1.67196432 -1.24416346
18 H 1.0000 3.09488099 -0.33234239 0.60983862
19 H 1.0000 2.88062293 0.84383612 -0.50141779
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.2004027928
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5989326168 1.2191805746 -0.7207423959
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21552E-06
Largest S eigenvalue : 6.21552E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.22D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1036.8
Time prior to 1st pass: 1036.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176304287 -1.12D+03 8.40D-07 4.64D-08 1042.7
d= 0,ls=0.0,diis 2 -551.6176304342 -5.49D-09 8.77D-07 6.05D-08 1048.6
Total DFT energy = -551.617630434185
One electron energy = -1889.526698116788
Coulomb energy = 836.374773031266
Exchange-Corr. energy = -71.666108141443
Nuclear repulsion energy = 573.200402792780
Numeric. integr. density = 78.000035893565
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056988D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264050D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397589 10 O s 219 0.250523 9 O s
252 0.245396 10 O s 190 0.228633 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226767D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390633 1 O s 64 0.263023 3 O s
10 0.234819 1 O s 35 0.233335 2 C s
68 0.154501 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174931D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.404091 9 O s 248 -0.307384 10 O s
223 0.298222 9 O s 252 -0.200573 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138956D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395173 3 O s 6 -0.329928 1 O s
68 0.271082 3 O s 10 -0.214226 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053060D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419102 11 N s 281 0.227368 11 N s
151 0.223546 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240894D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304931 5 C s 93 0.265949 4 C s
277 -0.173924 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335164D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288489 6 C s 93 0.263373 4 C s
190 -0.162128 8 C s 277 0.162229 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588148D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298329 5 C s 190 -0.203775 8 C s
93 -0.167209 4 C s 35 -0.163591 2 C s
Vector 19 Occ=2.000000D+00 E=-7.217019D-01
MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259317 10 O px 190 -0.191374 8 C s
245 0.174491 10 O px 253 0.164925 10 O px
155 0.155391 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957804D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285184 1 O py 35 0.250104 2 C s
4 0.191854 1 O py 12 0.175810 1 O py
Vector 21 Occ=2.000000D+00 E=-6.436005D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155261 8 C s
Vector 22 Occ=2.000000D+00 E=-6.230846D-01
MO Center= 1.4D+00, 4.9D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167948 11 N pz 362 0.162596 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027247D-01
MO Center= 8.8D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181625 11 N px 152 0.167630 6 C px
Vector 24 Occ=2.000000D+00 E=-5.916096D-01
MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177187 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772096D-01
MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201516 9 O px 101 0.155097 4 C s
224 0.150437 9 O px
Vector 26 Occ=2.000000D+00 E=-5.534819D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177206 10 O pz 191 0.172897 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423546D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.248669 4 C s 9 -0.186094 1 O pz
66 0.158441 3 O py 159 -0.155219 6 C s
43 -0.153294 2 C s
Vector 28 Occ=2.000000D+00 E=-5.318304D-01
MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225341 4 C s 159 -0.176637 6 C s
36 -0.161854 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221795D-01
MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171826 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939347D-01
MO Center= -3.9D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.176920 5 C s 159 0.162203 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793607D-01
MO Center= -1.6D-01, -2.4D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.248515 6 C s 130 0.236018 5 C s
198 -0.214479 8 C s 250 0.177554 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632153D-01
MO Center= 3.2D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172995 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484951D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221385 5 C px 94 0.210402 4 C px
127 -0.182479 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303308D-01
MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203547 1 O pz 13 0.164170 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.177134D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358359 4 C s 159 -0.336027 6 C s
222 -0.249600 9 O pz 251 0.229105 10 O pz
226 -0.224883 9 O pz 255 0.215173 10 O pz
130 -0.204689 5 C s 218 -0.167050 9 O pz
155 -0.154862 6 C s 247 0.153060 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998350D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.203453 11 N pz 284 0.197549 11 N pz
221 0.195528 9 O py 225 0.188698 9 O py
283 0.158027 11 N py 281 -0.153253 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883076D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286793 3 O px 7 0.260949 1 O px
11 0.255772 1 O px 69 -0.251410 3 O px
61 -0.191690 3 O px 3 0.175519 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624887D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222522 9 O py 225 0.220129 9 O py
281 0.184793 11 N s 155 0.169527 6 C s
280 -0.163614 11 N pz 284 -0.161496 11 N pz
279 -0.159919 11 N py 283 -0.160542 11 N py
217 0.152010 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476122D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444770 4 C s 67 -0.343391 3 O pz
71 -0.316589 3 O pz 159 -0.282054 6 C s
63 -0.233414 3 O pz 43 -0.198894 2 C s
Vector 40 Occ=0.000000D+00 E=-2.268442D-02
MO Center= 3.3D+00, 4.3D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.857073 2 C s 159 1.751762 6 C s
160 1.385544 6 C px 364 -1.188064 18 H s
130 1.126489 5 C s 374 -1.047252 19 H s
198 0.868597 8 C s 344 -0.775135 16 H s
334 -0.703953 15 H s 101 -0.676041 4 C s
Vector 41 Occ=0.000000D+00 E=-3.270299D-03
MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.455809 4 C s 344 -2.286338 16 H s
198 2.220017 8 C s 314 -1.673010 13 H s
159 -1.396668 6 C s 364 1.218931 18 H s
178 1.129573 7 H s 133 -0.851272 5 C pz
161 0.844147 6 C py 103 0.600728 4 C py
Vector 42 Occ=0.000000D+00 E= 5.782057D-03
MO Center= 1.5D+00, 7.3D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.499722 8 C s 334 2.352137 15 H s
161 1.797574 6 C py 130 -1.754976 5 C s
354 -1.440341 17 H s 131 -1.413679 5 C px
133 -1.416180 5 C pz 159 -1.386657 6 C s
43 -1.358564 2 C s 344 -1.317103 16 H s
Vector 43 Occ=0.000000D+00 E= 8.063902D-03
MO Center= 6.7D-01, 1.6D-01, -7.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.017239 8 C s 178 2.944964 7 H s
374 -1.907639 19 H s 43 -1.895665 2 C s
162 -1.641974 6 C pz 130 1.259691 5 C s
200 -1.209518 8 C py 324 1.100705 14 H s
314 0.980466 13 H s 159 0.948587 6 C s
Vector 44 Occ=0.000000D+00 E= 1.936001D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.131760 4 C s 354 2.080223 17 H s
314 -1.862159 13 H s 198 -1.228202 8 C s
159 -1.208228 6 C s 199 -1.001470 8 C px
103 0.800085 4 C py 324 -0.780983 14 H s
43 0.756726 2 C s 131 0.738562 5 C px
Vector 45 Occ=0.000000D+00 E= 3.237428D-02
MO Center= -4.6D-01, 7.2D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.240187 6 C s 101 -6.768566 4 C s
130 5.635300 5 C s 198 -5.640642 8 C s
324 3.870249 14 H s 314 -3.022603 13 H s
103 2.979705 4 C py 344 -2.967402 16 H s
374 2.325198 19 H s 131 -2.233198 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326805D-02
MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.457017 4 C s 159 -4.922301 6 C s
178 4.060558 7 H s 160 3.508871 6 C px
344 3.015831 16 H s 314 -2.633859 13 H s
364 -2.152286 18 H s 133 2.094830 5 C pz
43 -1.950547 2 C s 130 -1.758228 5 C s
Vector 47 Occ=0.000000D+00 E= 3.626713D-02
MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.784919 4 C s 198 -5.428558 8 C s
43 -3.836084 2 C s 314 3.434357 13 H s
334 3.281708 15 H s 324 -2.740262 14 H s
344 -2.623553 16 H s 130 2.572927 5 C s
103 -2.525404 4 C py 354 2.355188 17 H s
Vector 48 Occ=0.000000D+00 E= 4.712665D-02
MO Center= -1.2D-01, -7.4D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.561194 2 C s 198 6.162855 8 C s
130 -5.457490 5 C s 101 -5.083998 4 C s
334 4.663508 15 H s 324 4.537560 14 H s
103 3.164420 4 C py 304 -3.101844 12 H s
344 -3.025096 16 H s 161 2.853214 6 C py
Vector 49 Occ=0.000000D+00 E= 4.949409D-02
MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.853120 4 C s 178 -4.217579 7 H s
131 3.226431 5 C px 344 -3.218617 16 H s
162 3.151802 6 C pz 132 -3.058626 5 C py
334 2.887873 15 H s 102 1.949992 4 C px
133 -1.703423 5 C pz 200 -1.570715 8 C py
Vector 50 Occ=0.000000D+00 E= 5.496899D-02
MO Center= -2.4D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.471850 2 C s 198 -3.706506 8 C s
285 3.387137 11 N s 334 3.141585 15 H s
160 -2.916401 6 C px 178 -2.690392 7 H s
200 -2.403465 8 C py 131 2.330374 5 C px
132 -2.203190 5 C py 324 2.202443 14 H s
Vector 51 Occ=0.000000D+00 E= 6.714702D-02
MO Center= 1.2D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.475516 8 C s 43 -5.668454 2 C s
178 -4.478644 7 H s 159 -3.844716 6 C s
101 3.674358 4 C s 314 -3.523696 13 H s
161 3.471602 6 C py 130 -3.424714 5 C s
334 3.188912 15 H s 364 3.140420 18 H s
Vector 52 Occ=0.000000D+00 E= 7.889106D-02
MO Center= 6.8D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.532144 11 N s 101 -5.315723 4 C s
131 -3.955982 5 C px 160 -3.489333 6 C px
178 3.052822 7 H s 198 -2.874964 8 C s
324 -2.833863 14 H s 374 2.103895 19 H s
200 -2.015803 8 C py 130 -1.926838 5 C s
Vector 53 Occ=0.000000D+00 E= 8.276802D-02
MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.104186 4 C s 43 -11.104260 2 C s
130 4.126435 5 C s 46 3.540172 2 C pz
104 3.316054 4 C pz 162 3.283024 6 C pz
200 -3.191761 8 C py 160 -3.170832 6 C px
45 3.124047 2 C py 285 2.669881 11 N s
Vector 54 Occ=0.000000D+00 E= 9.077664D-02
MO Center= 6.5D-02, -1.4D-01, -4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.647869 4 C s 159 -8.353881 6 C s
43 -7.782460 2 C s 160 -7.486847 6 C px
285 6.330951 11 N s 324 3.935516 14 H s
178 3.841001 7 H s 198 -2.961471 8 C s
130 -2.917351 5 C s 46 2.753103 2 C pz
Vector 55 Occ=0.000000D+00 E= 9.476244D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.976114 8 C s 43 9.191145 2 C s
130 -8.205629 5 C s 161 7.913767 6 C py
101 -6.746807 4 C s 104 -5.389264 4 C pz
200 3.720356 8 C py 159 -3.510565 6 C s
199 3.133424 8 C px 324 -2.825511 14 H s
Vector 56 Occ=0.000000D+00 E= 9.943747D-02
MO Center= -5.0D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.489977 6 C s 101 6.383781 4 C s
43 4.287781 2 C s 130 -3.802784 5 C s
161 -3.709275 6 C py 102 3.113899 4 C px
131 3.119843 5 C px 200 2.749953 8 C py
72 -2.699378 3 O s 44 1.766672 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041470D-01
MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.499261 4 C s 159 -9.495992 6 C s
131 8.128858 5 C px 162 5.518407 6 C pz
102 4.586076 4 C px 43 -3.714601 2 C s
201 -3.645488 8 C pz 161 -3.615579 6 C py
46 3.132134 2 C pz 178 -2.561738 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096732D-01
MO Center= 5.8D-01, 2.2D-01, -8.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.279659 6 C s 130 15.505664 5 C s
198 -14.329770 8 C s 101 -11.546403 4 C s
160 7.939886 6 C px 285 -7.266012 11 N s
162 -5.488415 6 C pz 199 -5.066792 8 C px
102 -4.706482 4 C px 200 -4.247685 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184873D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.040580 8 C s 43 10.738144 2 C s
161 4.502852 6 C py 314 -4.229106 13 H s
101 -3.984598 4 C s 132 3.927325 5 C py
133 -3.659564 5 C pz 334 -3.677284 15 H s
344 -3.631808 16 H s 200 3.248199 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235404D-01
MO Center= 8.6D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.150843 4 C s 159 -15.961766 6 C s
131 8.694830 5 C px 178 7.555188 7 H s
130 -6.970552 5 C s 43 -4.917262 2 C s
162 -3.507108 6 C pz 102 3.421121 4 C px
304 2.562911 12 H s 133 2.498201 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304575D-01
MO Center= 5.5D-01, 3.3D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.338345 8 C s 43 17.208424 2 C s
104 -8.583721 4 C pz 161 -8.102158 6 C py
159 7.620968 6 C s 131 7.030405 5 C px
101 -5.967738 4 C s 178 -5.693832 7 H s
130 5.246843 5 C s 133 5.013251 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.355059D-01
MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.090911 8 C s 130 -8.020168 5 C s
178 6.611103 7 H s 132 5.576702 5 C py
101 -5.522921 4 C s 159 -5.434129 6 C s
161 5.316975 6 C py 334 -4.777524 15 H s
43 4.318053 2 C s 102 4.223965 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398634D-01
MO Center= 6.9D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.452733 8 C s 159 24.987113 6 C s
130 19.017223 5 C s 101 -17.531874 4 C s
161 -10.840287 6 C py 162 -9.392109 6 C pz
131 -8.348178 5 C px 285 -7.210969 11 N s
133 6.814786 5 C pz 199 -6.813608 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438746D-01
MO Center= 3.5D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.506807 8 C s 101 21.182644 4 C s
159 -18.376087 6 C s 43 -16.409929 2 C s
130 -11.468136 5 C s 161 7.976473 6 C py
46 6.618545 2 C pz 200 6.600477 8 C py
104 5.480163 4 C pz 344 5.327240 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476228D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.434130 14 H s 103 8.119646 4 C py
101 -7.854647 4 C s 130 -5.635013 5 C s
314 -4.620546 13 H s 43 4.248678 2 C s
199 4.100683 8 C px 344 3.892292 16 H s
162 -3.378850 6 C pz 133 3.156855 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.512158D-01
MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.296019 4 C s 178 -7.959371 7 H s
43 -7.864005 2 C s 162 7.656495 6 C pz
132 -6.568494 5 C py 103 6.247468 4 C py
160 6.147487 6 C px 285 -5.595114 11 N s
133 -5.084482 5 C pz 314 -4.865537 13 H s
Vector 67 Occ=0.000000D+00 E= 1.616863D-01
MO Center= 6.2D-03, 2.1D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.163716 4 C s 198 8.320756 8 C s
344 7.739388 16 H s 324 -7.091375 14 H s
132 6.929108 5 C py 159 -6.054014 6 C s
133 5.386593 5 C pz 160 5.080242 6 C px
334 -5.088415 15 H s 103 -3.957282 4 C py
Vector 68 Occ=0.000000D+00 E= 1.654183D-01
MO Center= -1.8D-01, 4.1D-01, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.867033 2 C s 198 -15.743778 8 C s
102 12.516142 4 C px 161 -9.307510 6 C py
159 -8.681602 6 C s 160 8.637435 6 C px
131 7.452500 5 C px 46 -7.037689 2 C pz
133 5.967397 5 C pz 130 -5.557291 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682143D-01
MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.616351 4 C s 159 -18.384440 6 C s
43 -15.848173 2 C s 131 7.541545 5 C px
161 -5.922341 6 C py 102 5.711971 4 C px
198 -5.545547 8 C s 104 4.862206 4 C pz
133 4.302474 5 C pz 46 3.729068 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741866D-01
MO Center= 2.0D-01, 8.4D-01, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.603782 2 C s 130 -23.917242 5 C s
159 -20.840583 6 C s 198 14.985423 8 C s
131 8.952094 5 C px 102 8.401522 4 C px
334 6.899603 15 H s 132 -6.267427 5 C py
324 5.475879 14 H s 103 5.375580 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813366D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.041443 4 C s 43 -19.162259 2 C s
159 -14.469947 6 C s 132 -9.633584 5 C py
104 8.092021 4 C pz 103 7.151412 4 C py
131 6.177700 5 C px 162 6.008626 6 C pz
334 4.964413 15 H s 46 4.444752 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985317D-01
MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.520777 4 C s 159 -24.868210 6 C s
131 13.863135 5 C px 130 -11.285286 5 C s
102 9.540641 4 C px 198 6.562282 8 C s
178 6.020144 7 H s 133 3.852864 5 C pz
334 -3.716713 15 H s 132 -3.068813 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028119D-01
MO Center= 1.2D+00, 4.2D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.828219 4 C s 159 -32.800819 6 C s
198 20.229276 8 C s 130 -18.102621 5 C s
131 15.145410 5 C px 162 12.155852 6 C pz
43 -9.156866 2 C s 102 8.802483 4 C px
285 6.853860 11 N s 178 -6.605824 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130646D-01
MO Center= 1.0D+00, -2.5D-03, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.953356 4 C s 43 -28.145356 2 C s
198 -27.332178 8 C s 130 12.331878 5 C s
132 -10.369407 5 C py 161 -10.257180 6 C py
285 9.126213 11 N s 162 8.828409 6 C pz
104 8.491218 4 C pz 131 8.201555 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186416D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.633049 8 C s 101 14.179072 4 C s
285 -9.014780 11 N s 162 7.501528 6 C pz
160 7.439866 6 C px 43 -7.357591 2 C s
178 -7.306575 7 H s 155 6.280884 6 C s
200 5.054499 8 C py 159 -4.661566 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265184D-01
MO Center= 3.3D-01, 8.6D-02, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.910229 2 C s 161 -6.451440 6 C py
159 -6.131939 6 C s 198 -6.043720 8 C s
101 5.562525 4 C s 162 -4.303514 6 C pz
131 4.162425 5 C px 102 4.060497 4 C px
14 -4.023082 1 O s 304 -3.974050 12 H s
Vector 77 Occ=0.000000D+00 E= 2.335185D-01
MO Center= -2.9D-01, -6.6D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.780883 8 C s 130 -10.783379 5 C s
159 -9.068880 6 C s 161 7.569847 6 C py
43 5.609119 2 C s 133 -4.674135 5 C pz
194 -3.702161 8 C s 160 3.438257 6 C px
200 3.226681 8 C py 126 2.583319 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421094D-01
MO Center= -1.6D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.858798 4 C s 43 13.902108 2 C s
198 10.224872 8 C s 104 -8.395365 4 C pz
130 -8.115558 5 C s 132 7.060860 5 C py
133 6.150784 5 C pz 334 -4.571996 15 H s
343 3.813635 16 H s 344 3.747732 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453368D-01
MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.359640 2 C s 101 -11.480803 4 C s
159 5.370217 6 C s 39 5.201986 2 C s
285 5.121675 11 N s 198 -4.829967 8 C s
14 -4.637449 1 O s 194 -4.562171 8 C s
46 -3.105248 2 C pz 227 2.895223 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549640D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.510178 8 C s 43 -12.111898 2 C s
161 8.323113 6 C py 285 -5.479163 11 N s
101 4.738751 4 C s 103 4.683207 4 C py
133 -4.505441 5 C pz 131 -4.057385 5 C px
104 3.838244 4 C pz 160 3.682945 6 C px
Vector 81 Occ=0.000000D+00 E= 2.623709D-01
MO Center= 9.6D-02, 1.0D+00, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.954284 2 C s 101 -14.314269 4 C s
130 -10.619696 5 C s 131 9.902379 5 C px
104 -9.318239 4 C pz 46 -7.686167 2 C pz
344 -6.551804 16 H s 102 6.367773 4 C px
14 -5.929052 1 O s 44 5.827389 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654176D-01
MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.052369 6 C s 130 13.903877 5 C s
101 -12.669498 4 C s 198 -10.770896 8 C s
285 -9.221924 11 N s 103 7.646018 4 C py
132 -5.428438 5 C py 43 5.384961 2 C s
126 -5.409261 5 C s 178 -5.055178 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728538D-01
MO Center= 9.3D-01, -7.5D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.756187 6 C s 285 -10.051275 11 N s
101 -9.282011 4 C s 178 -6.139321 7 H s
131 -6.033263 5 C px 160 5.896970 6 C px
130 5.836059 5 C s 198 4.695037 8 C s
133 -4.143648 5 C pz 161 3.856333 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826908D-01
MO Center= 2.8D-01, -6.7D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.823124 4 C s 159 -25.715276 6 C s
43 -19.354366 2 C s 198 16.403388 8 C s
130 -11.429877 5 C s 162 9.112300 6 C pz
104 8.846727 4 C pz 161 8.759983 6 C py
285 6.921851 11 N s 131 6.370081 5 C px
Vector 85 Occ=0.000000D+00 E= 2.906624D-01
MO Center= 3.4D-01, -2.5D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.713892 8 C s 159 -23.744056 6 C s
130 -18.979103 5 C s 101 18.600987 4 C s
285 14.054556 11 N s 162 12.264480 6 C pz
160 -10.267583 6 C px 43 -8.354287 2 C s
161 8.012039 6 C py 178 -7.658814 7 H s
Vector 86 Occ=0.000000D+00 E= 2.947716D-01
MO Center= -3.4D-01, 8.3D-02, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.387783 4 C s 159 -34.607313 6 C s
198 22.578658 8 C s 130 -18.271786 5 C s
43 -12.408248 2 C s 131 6.845936 5 C px
285 6.879007 11 N s 200 6.300362 8 C py
102 5.644536 4 C px 104 4.607224 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011954D-01
MO Center= -2.4D-01, -4.3D-01, -9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.232643 4 C s 43 -13.197989 2 C s
160 -7.960142 6 C px 103 7.516336 4 C py
285 7.231620 11 N s 198 -6.041250 8 C s
324 6.041904 14 H s 159 -5.909223 6 C s
132 -5.840453 5 C py 162 5.327642 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077589D-01
MO Center= 4.1D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.854747 11 N s 198 -4.935955 8 C s
200 -4.319274 8 C py 131 -4.233642 5 C px
353 -3.866897 17 H s 103 -3.208371 4 C py
101 -3.176239 4 C s 363 -3.161417 18 H s
159 3.036226 6 C s 43 2.783137 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112277D-01
MO Center= -2.5D-01, -6.7D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.995766 4 C s 159 -12.015712 6 C s
198 11.111355 8 C s 160 6.691675 6 C px
285 -6.286046 11 N s 43 -6.162554 2 C s
161 6.064728 6 C py 103 -5.837389 4 C py
130 -5.262331 5 C s 303 4.978243 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158833D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.863272 4 C s 159 -8.928120 6 C s
43 -8.555276 2 C s 160 7.118327 6 C px
198 4.732537 8 C s 130 -4.438232 5 C s
14 3.783614 1 O s 324 -3.758511 14 H s
39 -3.605109 2 C s 194 -3.565559 8 C s
Vector 91 Occ=0.000000D+00 E= 3.228988D-01
MO Center= -2.5D-01, -3.6D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.920136 4 C s 162 8.495908 6 C pz
198 -7.575971 8 C s 159 -6.820952 6 C s
43 -6.396841 2 C s 324 -4.497390 14 H s
161 -4.472684 6 C py 178 -4.242182 7 H s
256 4.012797 10 O s 103 -3.814006 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285553D-01
MO Center= -3.4D-01, 2.5D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.414450 4 C s 43 -24.282909 2 C s
159 -15.115891 6 C s 162 9.510373 6 C pz
160 -8.340088 6 C px 198 7.572242 8 C s
303 7.034860 12 H s 131 6.077780 5 C px
104 5.303044 4 C pz 14 -4.527561 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319560D-01
MO Center= -9.1D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.331207 4 C s 43 -10.385010 2 C s
162 -6.504533 6 C pz 178 5.578005 7 H s
130 5.321314 5 C s 256 -5.020727 10 O s
159 -4.804136 6 C s 103 -4.612613 4 C py
39 -4.538315 2 C s 160 4.022247 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410689D-01
MO Center= -8.0D-01, -6.0D-01, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.653824 8 C s 43 -8.779556 2 C s
161 8.620802 6 C py 103 8.531306 4 C py
314 -6.773528 13 H s 102 -6.649800 4 C px
160 -4.257345 6 C px 201 4.260186 8 C pz
130 -4.218232 5 C s 131 -4.102487 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422384D-01
MO Center= -7.5D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.531956 4 C s 159 -18.229653 6 C s
198 16.739463 8 C s 130 -9.185321 5 C s
160 8.089488 6 C px 285 -7.127801 11 N s
161 4.876015 6 C py 102 4.654870 4 C px
256 -4.053077 10 O s 162 3.435739 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565163D-01
MO Center= -7.9D-01, 9.0D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.334858 11 N s 43 7.813947 2 C s
178 6.148396 7 H s 162 -5.815139 6 C pz
46 -5.452213 2 C pz 101 5.423589 4 C s
102 5.186714 4 C px 131 5.197664 5 C px
160 -5.020991 6 C px 159 -4.438860 6 C s
Vector 97 Occ=0.000000D+00 E= 3.656202D-01
MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.939592 2 C s 101 -12.896568 4 C s
285 12.879392 11 N s 130 -5.921426 5 C s
160 -5.315082 6 C px 104 -5.133180 4 C pz
103 4.294800 4 C py 303 3.648883 12 H s
353 -3.438447 17 H s 72 -3.234675 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773974D-01
MO Center= -6.5D-02, 8.2D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.512317 5 C s 198 -26.403048 8 C s
159 23.561973 6 C s 43 -18.205013 2 C s
101 16.547408 4 C s 161 -9.359328 6 C py
285 -8.284839 11 N s 178 -6.702221 7 H s
46 6.408684 2 C pz 177 -6.417272 7 H s
Vector 99 Occ=0.000000D+00 E= 3.840026D-01
MO Center= -3.7D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.382553 2 C s 130 -13.734159 5 C s
159 -12.262276 6 C s 198 7.156088 8 C s
72 -7.075270 3 O s 102 5.638194 4 C px
131 5.071291 5 C px 46 -4.951809 2 C pz
285 -4.811132 11 N s 324 4.460268 14 H s
Vector 100 Occ=0.000000D+00 E= 3.933735D-01
MO Center= 6.3D-01, -6.2D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.399032 4 C s 159 -25.924902 6 C s
256 14.663758 10 O s 198 -13.659866 8 C s
131 12.704244 5 C px 102 10.601536 4 C px
285 10.273546 11 N s 162 9.228622 6 C pz
132 -8.227517 5 C py 130 -7.752005 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031442D-01
MO Center= -5.1D-01, -6.8D-01, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.227471 4 C s 159 -17.106392 6 C s
285 10.591630 11 N s 130 -10.176195 5 C s
162 8.786904 6 C pz 256 8.174583 10 O s
43 -7.374636 2 C s 132 -6.905690 5 C py
131 6.428509 5 C px 103 5.747773 4 C py
Vector 102 Occ=0.000000D+00 E= 4.141180D-01
MO Center= 1.2D-02, -3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.434586 4 C s 159 -21.628643 6 C s
198 -15.552916 8 C s 285 14.557497 11 N s
131 11.562307 5 C px 102 10.194886 4 C px
14 -9.015071 1 O s 43 8.949576 2 C s
161 -8.882752 6 C py 130 -7.029825 5 C s
Vector 103 Occ=0.000000D+00 E= 4.214616D-01
MO Center= -4.6D-01, -1.7D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.186611 2 C s 101 -22.465533 4 C s
14 -14.800326 1 O s 303 8.759235 12 H s
159 7.663361 6 C s 39 7.567178 2 C s
227 -5.017246 9 O s 45 -4.427585 2 C py
285 -4.424654 11 N s 46 -3.955839 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350215D-01
MO Center= -2.1D-01, 2.6D-01, 6.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.133298 4 C s 159 -11.621138 6 C s
14 -5.884093 1 O s 102 5.002566 4 C px
130 -4.837403 5 C s 126 -4.644931 5 C s
132 -4.590493 5 C py 285 4.609608 11 N s
131 4.543455 5 C px 256 -3.051692 10 O s
Vector 105 Occ=0.000000D+00 E= 4.499187D-01
MO Center= 1.8D-01, -4.7D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.856604 4 C s 285 8.299165 11 N s
256 -5.829882 10 O s 162 5.046847 6 C pz
39 4.882834 2 C s 198 4.781174 8 C s
160 -4.723375 6 C px 159 -4.547988 6 C s
303 -4.502247 12 H s 43 -4.475683 2 C s
Vector 106 Occ=0.000000D+00 E= 4.651358D-01
MO Center= -5.1D-01, 3.8D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.838889 2 C s 14 -8.100737 1 O s
198 -8.139718 8 C s 285 -6.668724 11 N s
39 6.058625 2 C s 103 5.770578 4 C py
227 5.547086 9 O s 132 -5.309572 5 C py
101 -4.985680 4 C s 160 4.765936 6 C px
Vector 107 Occ=0.000000D+00 E= 4.702891D-01
MO Center= -1.7D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.830305 8 C s 159 -23.029897 6 C s
130 -20.571404 5 C s 101 12.464504 4 C s
97 10.461323 4 C s 200 8.240312 8 C py
161 7.563144 6 C py 227 -6.597549 9 O s
194 5.640801 8 C s 43 5.365008 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762843D-01
MO Center= 9.4D-01, 1.8D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.196919 8 C s 256 -5.908519 10 O s
194 5.542102 8 C s 126 4.745804 5 C s
155 4.738215 6 C s 200 3.853798 8 C py
161 3.729084 6 C py 227 -3.631676 9 O s
285 -3.475323 11 N s 353 3.428409 17 H s
Vector 109 Occ=0.000000D+00 E= 4.957479D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.588345 3 O s 39 -5.548418 2 C s
43 -5.344224 2 C s 155 4.508964 6 C s
133 -4.436393 5 C pz 103 4.350702 4 C py
101 -4.324365 4 C s 41 -3.437858 2 C py
194 -3.436509 8 C s 344 -3.337394 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044493D-01
MO Center= -2.1D-02, 1.0D+00, -4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.962611 2 C s 155 9.103559 6 C s
194 -7.087078 8 C s 133 -5.767672 5 C pz
39 5.538548 2 C s 14 -5.094674 1 O s
344 -4.316511 16 H s 72 -4.058781 3 O s
131 3.711402 5 C px 159 -3.493728 6 C s
center of mass
--------------
x = -0.04343687 y = -0.02334259 z = 0.03825175
moments of inertia (a.u.)
------------------
1480.020237312280 514.148117490200 420.258236091448
514.148117490200 1521.286477647934 -315.913478600908
420.258236091448 -315.913478600908 2186.070575748327
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.094673 -0.252130 -0.252130 2.598933
1 0 1 0 0.114564 -0.552309 -0.552309 1.219181
1 0 0 1 -1.015273 -0.147266 -0.147266 -0.720742
2 2 0 0 -40.052741 -326.290215 -326.290215 612.527689
2 1 1 0 3.643392 132.072576 132.072576 -260.501759
2 1 0 1 5.541827 108.791092 108.791092 -212.040358
2 0 2 0 -54.015076 -306.168678 -306.168678 558.322280
2 0 1 1 -6.562853 -78.510040 -78.510040 150.457226
2 0 0 2 -46.791826 -134.791366 -134.791366 222.790906
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.251456 0.253779 2.756157 -0.000011 0.000053 -0.000067
2 C -2.867399 2.359948 1.413355 -0.000061 -0.000168 -0.000060
3 O -3.091803 4.408942 2.349432 0.000083 0.000042 0.000037
4 C -2.039372 1.997470 -1.313451 0.000021 -0.000069 0.000097
5 C 0.849033 1.901777 -1.501885 -0.000010 0.000178 0.000041
6 C 2.133368 -0.191810 0.048377 -0.000168 0.000064 0.000085
7 H 1.656200 0.051626 2.040305 0.000068 -0.000051 -0.000021
8 C 1.080758 -2.764446 -0.751265 0.000189 -0.000021 -0.000061
9 O -0.997848 -3.484268 -0.148642 -0.000126 0.000015 -0.000019
10 O 2.581322 -4.117600 -2.215580 0.000043 -0.000031 0.000043
11 N 4.860382 -0.145309 -0.412125 0.000057 -0.000031 -0.000077
12 H -2.807282 -1.241704 1.772899 0.000004 0.000048 0.000030
13 H -2.706973 3.630626 -2.364457 -0.000031 -0.000035 -0.000029
14 H -2.881512 0.302995 -2.118223 -0.000001 0.000026 -0.000002
15 H 1.610233 3.701659 -0.842295 0.000056 -0.000029 -0.000029
16 H 1.396368 1.679662 -3.479583 -0.000040 -0.000043 -0.000009
17 H 4.157122 -3.159554 -2.351128 -0.000048 -0.000000 0.000000
18 H 5.848477 -0.628036 1.152428 -0.000016 0.000034 0.000030
19 H 5.443588 1.594619 -0.947542 -0.000011 0.000017 0.000010
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.40 |
----------------------------------------
| WALL | 0.01 | 11.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -551.61763043 -8.3D-07 0.00011 0.00002 0.00139 0.00386 1074.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33732 -0.00011
2 Stretch 1 12 0.97583 -0.00005
3 Stretch 2 3 1.19797 0.00005
4 Stretch 2 4 1.52018 -0.00007
5 Stretch 4 5 1.53256 -0.00001
6 Stretch 4 13 1.08675 -0.00000
7 Stretch 4 14 1.08811 -0.00002
8 Stretch 5 6 1.53698 -0.00000
9 Stretch 5 15 1.09145 -0.00001
10 Stretch 5 16 1.09224 0.00000
11 Stretch 6 7 1.09153 -0.00004
12 Stretch 6 8 1.53058 0.00003
13 Stretch 6 11 1.46371 0.00003
14 Stretch 8 9 1.20693 0.00011
15 Stretch 8 10 1.32050 -0.00001
16 Stretch 10 17 0.97853 -0.00004
17 Stretch 11 18 1.01199 0.00001
18 Stretch 11 19 1.01157 0.00001
19 Bend 1 2 3 121.30184 -0.00001
20 Bend 1 2 4 116.29571 0.00002
21 Bend 2 1 12 110.85189 -0.00001
22 Bend 2 4 5 110.69534 -0.00002
23 Bend 2 4 13 106.96190 0.00001
24 Bend 2 4 14 110.94266 0.00000
25 Bend 3 2 4 122.36190 -0.00002
26 Bend 4 5 6 115.47410 -0.00002
27 Bend 4 5 15 108.56832 0.00003
28 Bend 4 5 16 109.29125 -0.00000
29 Bend 5 4 13 108.49311 -0.00000
30 Bend 5 4 14 110.84058 0.00002
31 Bend 5 6 7 109.15196 0.00001
32 Bend 5 6 8 109.42928 0.00001
33 Bend 5 6 11 109.57123 -0.00001
34 Bend 6 5 15 107.16570 -0.00001
35 Bend 6 5 16 108.45729 0.00001
36 Bend 6 8 9 122.63845 -0.00002
37 Bend 6 8 10 115.19549 0.00002
38 Bend 6 11 18 111.65090 -0.00003
39 Bend 6 11 19 111.26744 -0.00001
40 Bend 7 6 8 106.72412 0.00000
41 Bend 7 6 11 112.75924 -0.00001
42 Bend 8 6 11 109.13042 -0.00000
43 Bend 8 10 17 105.93288 -0.00002
44 Bend 9 8 10 122.13668 0.00000
45 Bend 13 4 14 108.77771 -0.00001
46 Bend 15 5 16 107.60551 -0.00000
47 Bend 18 11 19 107.53378 0.00001
48 Torsion 1 2 4 5 -90.13960 -0.00002
49 Torsion 1 2 4 13 151.84469 -0.00001
50 Torsion 1 2 4 14 33.35038 -0.00000
51 Torsion 2 4 5 6 58.58226 0.00001
52 Torsion 2 4 5 15 -61.74324 0.00001
53 Torsion 2 4 5 16 -178.84889 -0.00001
54 Torsion 3 2 1 12 -173.54990 0.00001
55 Torsion 3 2 4 5 87.57079 -0.00003
56 Torsion 3 2 4 13 -30.44492 -0.00003
57 Torsion 3 2 4 14 -148.93924 -0.00002
58 Torsion 4 2 1 12 4.18665 -0.00000
59 Torsion 4 5 6 7 -59.05318 -0.00001
60 Torsion 4 5 6 8 57.40352 0.00001
61 Torsion 4 5 6 11 177.02180 0.00000
62 Torsion 5 6 8 9 -74.37566 0.00001
63 Torsion 5 6 8 10 103.69021 0.00001
64 Torsion 5 6 11 18 145.70575 -0.00001
65 Torsion 5 6 11 19 25.55143 0.00001
66 Torsion 6 5 4 13 175.65951 0.00000
67 Torsion 6 5 4 14 -64.96654 -0.00000
68 Torsion 6 8 10 17 4.38852 -0.00001
69 Torsion 7 6 5 15 62.03366 0.00001
70 Torsion 7 6 5 16 177.93540 0.00001
71 Torsion 7 6 8 9 43.60911 0.00003
72 Torsion 7 6 8 10 -138.32501 0.00003
73 Torsion 7 6 11 18 23.92032 -0.00002
74 Torsion 7 6 11 19 -96.23400 0.00000
75 Torsion 8 6 5 15 178.49035 0.00002
76 Torsion 8 6 5 16 -65.60791 0.00002
77 Torsion 8 6 11 18 -94.49275 -0.00001
78 Torsion 8 6 11 19 145.35292 0.00001
79 Torsion 9 8 6 11 165.73523 0.00002
80 Torsion 9 8 10 17 -177.53488 -0.00001
81 Torsion 10 8 6 11 -16.19889 0.00002
82 Torsion 11 6 5 15 -61.89136 0.00002
83 Torsion 11 6 5 16 54.01038 0.00002
84 Torsion 13 4 5 15 55.33400 0.00001
85 Torsion 13 4 5 16 -61.77165 -0.00001
86 Torsion 14 4 5 15 174.70796 0.00000
87 Torsion 14 4 5 16 57.60231 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21325E-06
Largest S eigenvalue : 6.21325E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1061.5
Time prior to 1st pass: 1061.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176241532 -1.12D+03 2.53D-05 3.79D-05 1067.5
d= 0,ls=0.0,diis 2 -551.6176306827 -6.53D-06 4.39D-06 1.91D-06 1073.3
d= 0,ls=0.0,diis 3 -551.6176309608 -2.78D-07 2.40D-06 1.56D-06 1079.2
Total DFT energy = -551.617630960758
One electron energy = -1889.478433794429
Coulomb energy = 836.350330193329
Exchange-Corr. energy = -71.665988869905
Nuclear repulsion energy = 573.176461510247
Numeric. integr. density = 78.000036042613
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056987D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264105D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397603 10 O s 219 0.250529 9 O s
252 0.245401 10 O s 190 0.228627 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226683D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390256 1 O s 64 0.263498 3 O s
10 0.234602 1 O s 35 0.233388 2 C s
68 0.154857 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174981D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.404079 9 O s 248 -0.307389 10 O s
223 0.298210 9 O s 252 -0.200594 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138949D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394904 3 O s 6 -0.330356 1 O s
68 0.270951 3 O s 10 -0.214490 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053102D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419118 11 N s 281 0.227423 11 N s
151 0.223539 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240797D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304959 5 C s 93 0.265914 4 C s
277 -0.173907 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335186D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288476 6 C s 93 0.263379 4 C s
190 -0.162106 8 C s 277 0.162217 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588112D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298264 5 C s 190 -0.203892 8 C s
93 -0.167288 4 C s 35 -0.163546 2 C s
Vector 19 Occ=2.000000D+00 E=-7.217486D-01
MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259280 10 O px 190 -0.191369 8 C s
245 0.174464 10 O px 253 0.164894 10 O px
155 0.155287 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957154D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285115 1 O py 35 0.250282 2 C s
4 0.191807 1 O py 12 0.175760 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435812D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155409 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231310D-01
MO Center= 1.4D+00, 4.8D-02, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167865 11 N pz 362 0.162732 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027727D-01
MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181566 11 N px 152 0.167682 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915995D-01
MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177284 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772167D-01
MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201569 9 O px 101 0.154897 4 C s
224 0.150470 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535186D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177258 10 O pz 191 0.173060 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423546D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.248228 4 C s 9 -0.185826 1 O pz
66 0.158640 3 O py 159 -0.155027 6 C s
43 -0.152735 2 C s
Vector 28 Occ=2.000000D+00 E=-5.318798D-01
MO Center= -5.5D-01, 7.3D-01, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.226134 4 C s 159 -0.176767 6 C s
36 -0.161885 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221738D-01
MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171744 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939256D-01
MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.176100 5 C s 159 0.161377 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793265D-01
MO Center= -1.6D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.249092 6 C s 130 0.236785 5 C s
198 -0.215123 8 C s 250 0.177362 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632424D-01
MO Center= 3.1D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172688 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484936D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221350 5 C px 94 0.210388 4 C px
127 -0.182516 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303010D-01
MO Center= -7.6D-01, 6.9D-01, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203688 1 O pz 13 0.164293 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.177499D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358431 4 C s 159 -0.335869 6 C s
222 -0.249556 9 O pz 251 0.229016 10 O pz
226 -0.224830 9 O pz 255 0.215083 10 O pz
130 -0.205009 5 C s 218 -0.167021 9 O pz
155 -0.154450 6 C s 247 0.153000 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998340D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.203654 11 N pz 284 0.197719 11 N pz
221 0.195478 9 O py 225 0.188651 9 O py
283 0.157820 11 N py 281 -0.153422 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883044D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286684 3 O px 7 0.261085 1 O px
11 0.255928 1 O px 69 -0.251298 3 O px
61 -0.191622 3 O px 3 0.175608 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624701D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222349 9 O py 225 0.219933 9 O py
281 0.184976 11 N s 155 0.169302 6 C s
280 -0.163951 11 N pz 284 -0.161834 11 N pz
279 -0.159895 11 N py 283 -0.160574 11 N py
217 0.151888 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476432D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444879 4 C s 67 -0.343359 3 O pz
71 -0.316523 3 O pz 159 -0.281964 6 C s
63 -0.233394 3 O pz 43 -0.198463 2 C s
Vector 40 Occ=0.000000D+00 E=-2.270415D-02
MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.854821 2 C s 159 1.747632 6 C s
160 1.383601 6 C px 364 -1.187675 18 H s
130 1.126957 5 C s 374 -1.047135 19 H s
198 0.868337 8 C s 344 -0.775200 16 H s
334 -0.704379 15 H s 101 -0.673299 4 C s
Vector 41 Occ=0.000000D+00 E=-3.276925D-03
MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.448763 4 C s 344 -2.287286 16 H s
198 2.218890 8 C s 314 -1.671602 13 H s
159 -1.393927 6 C s 364 1.220603 18 H s
178 1.128484 7 H s 133 -0.852664 5 C pz
161 0.845187 6 C py 103 0.600519 4 C py
Vector 42 Occ=0.000000D+00 E= 5.763606D-03
MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.494974 8 C s 334 2.350900 15 H s
161 1.795317 6 C py 130 -1.754584 5 C s
354 -1.442504 17 H s 131 -1.413550 5 C px
133 -1.414622 5 C pz 159 -1.386695 6 C s
43 -1.362066 2 C s 344 -1.315783 16 H s
Vector 43 Occ=0.000000D+00 E= 8.059049D-03
MO Center= 6.7D-01, 1.6D-01, -1.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.022682 8 C s 178 2.942856 7 H s
374 -1.909925 19 H s 43 -1.886724 2 C s
162 -1.641551 6 C pz 130 1.260732 5 C s
200 -1.210874 8 C py 324 1.100768 14 H s
314 0.978527 13 H s 159 0.948152 6 C s
Vector 44 Occ=0.000000D+00 E= 1.935721D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.131709 4 C s 354 2.080594 17 H s
314 -1.864592 13 H s 198 -1.218533 8 C s
159 -1.207185 6 C s 199 -1.000336 8 C px
103 0.801543 4 C py 324 -0.781724 14 H s
43 0.758014 2 C s 131 0.737862 5 C px
Vector 45 Occ=0.000000D+00 E= 3.238846D-02
MO Center= -4.6D-01, 7.4D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.220630 6 C s 101 -6.752812 4 C s
130 5.633177 5 C s 198 -5.648674 8 C s
324 3.873682 14 H s 314 -3.036364 13 H s
103 2.984872 4 C py 344 -2.954908 16 H s
374 2.322562 19 H s 131 -2.228855 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326700D-02
MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.497505 4 C s 159 -4.960481 6 C s
178 4.065290 7 H s 160 3.521154 6 C px
344 3.030337 16 H s 314 -2.617240 13 H s
364 -2.144729 18 H s 133 2.102955 5 C pz
43 -1.934632 2 C s 130 -1.791581 5 C s
Vector 47 Occ=0.000000D+00 E= 3.626632D-02
MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.781073 4 C s 198 -5.423902 8 C s
43 -3.833807 2 C s 314 3.434615 13 H s
334 3.286691 15 H s 324 -2.734285 14 H s
344 -2.628783 16 H s 130 2.563878 5 C s
103 -2.523235 4 C py 354 2.355539 17 H s
Vector 48 Occ=0.000000D+00 E= 4.711189D-02
MO Center= -1.1D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.557774 2 C s 198 6.181807 8 C s
130 -5.456511 5 C s 101 -5.047224 4 C s
334 4.670138 15 H s 324 4.531351 14 H s
103 3.167163 4 C py 304 -3.095716 12 H s
344 -3.041826 16 H s 161 2.860524 6 C py
Vector 49 Occ=0.000000D+00 E= 4.950797D-02
MO Center= -6.6D-01, 5.6D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.901599 4 C s 178 -4.213261 7 H s
131 3.232282 5 C px 344 -3.195111 16 H s
162 3.146238 6 C pz 132 -3.041063 5 C py
334 2.853347 15 H s 102 1.949092 4 C px
133 -1.684418 5 C pz 200 -1.583905 8 C py
Vector 50 Occ=0.000000D+00 E= 5.495867D-02
MO Center= -2.5D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.475415 2 C s 198 -3.685766 8 C s
285 3.389377 11 N s 334 3.155812 15 H s
160 -2.914507 6 C px 178 -2.689010 7 H s
200 -2.399498 8 C py 131 2.337051 5 C px
132 -2.214573 5 C py 324 2.224789 14 H s
Vector 51 Occ=0.000000D+00 E= 6.714555D-02
MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.455433 8 C s 43 -5.668746 2 C s
178 -4.477693 7 H s 159 -3.828235 6 C s
101 3.671216 4 C s 314 -3.529185 13 H s
161 3.463481 6 C py 130 -3.418903 5 C s
334 3.187994 15 H s 364 3.140003 18 H s
Vector 52 Occ=0.000000D+00 E= 7.888988D-02
MO Center= 6.8D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.530936 11 N s 101 -5.318212 4 C s
131 -3.959395 5 C px 160 -3.487810 6 C px
178 3.050068 7 H s 198 -2.863938 8 C s
324 -2.827108 14 H s 374 2.100375 19 H s
200 -2.011841 8 C py 130 -1.933871 5 C s
Vector 53 Occ=0.000000D+00 E= 8.277759D-02
MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.100508 4 C s 43 -11.109344 2 C s
130 4.117536 5 C s 46 3.543695 2 C pz
104 3.319021 4 C pz 162 3.270453 6 C pz
200 -3.196396 8 C py 160 -3.173103 6 C px
45 3.129387 2 C py 285 2.676242 11 N s
Vector 54 Occ=0.000000D+00 E= 9.080764D-02
MO Center= 6.6D-02, -1.4D-01, -5.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.618058 4 C s 159 -8.347047 6 C s
43 -7.738714 2 C s 160 -7.483542 6 C px
285 6.323713 11 N s 324 3.929663 14 H s
178 3.843981 7 H s 130 -2.946305 5 C s
198 -2.940726 8 C s 314 -2.760282 13 H s
Vector 55 Occ=0.000000D+00 E= 9.476514D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.974445 8 C s 43 9.199175 2 C s
130 -8.197253 5 C s 161 7.913219 6 C py
101 -6.774303 4 C s 104 -5.390180 4 C pz
200 3.717529 8 C py 159 -3.497531 6 C s
199 3.133353 8 C px 324 -2.831127 14 H s
Vector 56 Occ=0.000000D+00 E= 9.943553D-02
MO Center= -4.9D-02, 2.7D-01, 2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.539746 6 C s 101 6.396414 4 C s
43 4.288531 2 C s 130 -3.857556 5 C s
161 -3.693291 6 C py 102 3.120949 4 C px
131 3.129519 5 C px 200 2.763321 8 C py
72 -2.693299 3 O s 44 1.763060 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041341D-01
MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.564284 4 C s 159 -9.541594 6 C s
131 8.142364 5 C px 162 5.520583 6 C pz
102 4.589887 4 C px 43 -3.758137 2 C s
201 -3.647868 8 C pz 161 -3.606610 6 C py
46 3.136514 2 C pz 178 -2.553011 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096714D-01
MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.206431 6 C s 130 15.485525 5 C s
198 -14.288623 8 C s 101 -11.485215 4 C s
160 7.932369 6 C px 285 -7.252750 11 N s
162 -5.489798 6 C pz 199 -5.066578 8 C px
102 -4.690418 4 C px 200 -4.232580 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184770D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.062325 8 C s 43 10.763898 2 C s
161 4.509670 6 C py 314 -4.226309 13 H s
101 -4.006250 4 C s 132 3.924183 5 C py
133 -3.668844 5 C pz 334 -3.671743 15 H s
344 -3.633670 16 H s 200 3.250198 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235405D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.104276 4 C s 159 -15.932742 6 C s
131 8.680544 5 C px 178 7.560685 7 H s
130 -6.991258 5 C s 43 -4.880167 2 C s
162 -3.517219 6 C pz 102 3.417841 4 C px
304 2.563790 12 H s 133 2.479795 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304356D-01
MO Center= 5.6D-01, 3.5D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.374310 8 C s 43 17.184209 2 C s
104 -8.574451 4 C pz 161 -8.123402 6 C py
159 7.611595 6 C s 131 7.056244 5 C px
101 -5.930228 4 C s 178 -5.712846 7 H s
130 5.284490 5 C s 133 5.009828 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354881D-01
MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.004686 8 C s 130 -7.955793 5 C s
178 6.581223 7 H s 101 -5.538778 4 C s
132 5.565780 5 C py 159 -5.365291 6 C s
161 5.275613 6 C py 334 -4.774368 15 H s
43 4.375704 2 C s 102 4.211037 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398665D-01
MO Center= 6.4D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.504809 8 C s 159 24.968592 6 C s
130 19.065470 5 C s 101 -17.468396 4 C s
161 -10.876785 6 C py 162 -9.372398 6 C pz
131 -8.329115 5 C px 285 -7.196202 11 N s
133 6.829212 5 C pz 199 -6.820293 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438669D-01
MO Center= 4.0D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.489625 8 C s 101 21.252835 4 C s
159 -18.358886 6 C s 43 -16.425397 2 C s
130 -11.468951 5 C s 161 7.967232 6 C py
46 6.621572 2 C pz 200 6.600486 8 C py
104 5.475663 4 C pz 344 5.307200 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476513D-01
MO Center= -4.4D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.426650 14 H s 103 8.117490 4 C py
101 -7.822627 4 C s 130 -5.674671 5 C s
314 -4.605824 13 H s 43 4.213558 2 C s
199 4.082721 8 C px 344 3.919321 16 H s
162 -3.403753 6 C pz 133 3.188199 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.511741D-01
MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.235065 4 C s 178 -7.965919 7 H s
43 -7.779535 2 C s 162 7.656623 6 C pz
132 -6.585446 5 C py 103 6.270747 4 C py
160 6.121978 6 C px 285 -5.575668 11 N s
133 -5.095316 5 C pz 314 -4.880703 13 H s
Vector 67 Occ=0.000000D+00 E= 1.617089D-01
MO Center= 3.2D-03, 2.1D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.183476 4 C s 198 8.424174 8 C s
344 7.737973 16 H s 324 -7.064281 14 H s
132 6.931367 5 C py 159 -6.037017 6 C s
133 5.360106 5 C pz 334 -5.085043 15 H s
160 5.048120 6 C px 43 -4.032014 2 C s
Vector 68 Occ=0.000000D+00 E= 1.654038D-01
MO Center= -1.8D-01, 4.1D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.807366 2 C s 198 -15.650381 8 C s
102 12.511368 4 C px 161 -9.296515 6 C py
159 -8.763385 6 C s 160 8.660968 6 C px
131 7.457078 5 C px 46 -7.027778 2 C pz
133 5.979861 5 C pz 130 -5.589250 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682142D-01
MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.617023 4 C s 159 -18.332367 6 C s
43 -15.866419 2 C s 131 7.528940 5 C px
161 -5.925403 6 C py 102 5.696998 4 C px
198 -5.560551 8 C s 104 4.877114 4 C pz
133 4.298613 5 C pz 46 3.733579 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741794D-01
MO Center= 2.0D-01, 8.4D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.610887 2 C s 130 -23.940912 5 C s
159 -20.891569 6 C s 198 14.992943 8 C s
131 8.979842 5 C px 102 8.417443 4 C px
334 6.890471 15 H s 132 -6.265220 5 C py
324 5.459297 14 H s 103 5.369119 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813446D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.956487 4 C s 43 -19.140201 2 C s
159 -14.398196 6 C s 132 -9.596827 5 C py
104 8.077172 4 C pz 103 7.147447 4 C py
131 6.159088 5 C px 162 5.982258 6 C pz
334 4.944777 15 H s 46 4.439588 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985035D-01
MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.297378 4 C s 159 -24.681773 6 C s
131 13.784472 5 C px 130 -11.219185 5 C s
102 9.500725 4 C px 198 6.445586 8 C s
178 6.061514 7 H s 133 3.853854 5 C pz
334 -3.722033 15 H s 132 -3.043280 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028306D-01
MO Center= 1.2D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.193704 4 C s 159 -32.922546 6 C s
198 20.096257 8 C s 130 -18.117051 5 C s
131 15.274778 5 C px 162 12.200801 6 C pz
43 -9.303409 2 C s 102 8.877460 4 C px
285 6.900403 11 N s 178 -6.607392 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130316D-01
MO Center= 1.0D+00, 1.4D-04, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.870821 4 C s 43 -28.153604 2 C s
198 -27.449819 8 C s 130 12.374666 5 C s
132 -10.366958 5 C py 161 -10.274127 6 C py
285 9.101956 11 N s 162 8.762733 6 C pz
104 8.510351 4 C pz 131 8.160297 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186566D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.546334 8 C s 101 14.124789 4 C s
285 -9.013272 11 N s 162 7.477198 6 C pz
160 7.420850 6 C px 43 -7.342812 2 C s
178 -7.284613 7 H s 155 6.284014 6 C s
200 5.038741 8 C py 159 -4.596890 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265015D-01
MO Center= 3.3D-01, 8.6D-02, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.861249 2 C s 161 -6.443666 6 C py
159 -6.262923 6 C s 198 -6.013473 8 C s
101 5.740739 4 C s 162 -4.265150 6 C pz
131 4.243786 5 C px 102 4.101317 4 C px
14 -4.028231 1 O s 130 -3.960933 5 C s
Vector 77 Occ=0.000000D+00 E= 2.335944D-01
MO Center= -2.9D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.867849 8 C s 130 -10.777470 5 C s
159 -9.060676 6 C s 161 7.602737 6 C py
43 5.580292 2 C s 133 -4.695063 5 C pz
194 -3.703009 8 C s 160 3.452925 6 C px
200 3.242599 8 C py 126 2.588816 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421098D-01
MO Center= -1.6D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.776977 4 C s 43 13.788503 2 C s
198 10.186002 8 C s 104 -8.371427 4 C pz
130 -8.078488 5 C s 132 7.045025 5 C py
133 6.176177 5 C pz 334 -4.560907 15 H s
343 3.813842 16 H s 344 3.764431 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453583D-01
MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.438558 2 C s 101 -11.577044 4 C s
159 5.367897 6 C s 39 5.194653 2 C s
285 5.124416 11 N s 198 -4.780308 8 C s
14 -4.640668 1 O s 194 -4.571070 8 C s
46 -3.119796 2 C pz 227 2.890710 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549142D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.479829 8 C s 43 -12.069937 2 C s
161 8.307245 6 C py 285 -5.490483 11 N s
101 4.734259 4 C s 103 4.702587 4 C py
133 -4.496817 5 C pz 131 -4.030807 5 C px
104 3.815839 4 C pz 160 3.680990 6 C px
Vector 81 Occ=0.000000D+00 E= 2.623199D-01
MO Center= 9.4D-02, 1.0D+00, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.981967 2 C s 101 -14.474336 4 C s
130 -10.426690 5 C s 131 9.903903 5 C px
104 -9.348260 4 C pz 46 -7.684993 2 C pz
344 -6.561144 16 H s 102 6.321604 4 C px
14 -5.929842 1 O s 44 5.840022 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654226D-01
MO Center= 2.8D-01, 4.0D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.172242 6 C s 130 14.091302 5 C s
101 -12.643780 4 C s 198 -10.869698 8 C s
285 -9.262958 11 N s 103 7.630833 4 C py
126 -5.421501 5 C s 132 -5.390293 5 C py
178 -5.014555 7 H s 43 4.987512 2 C s
Vector 83 Occ=0.000000D+00 E= 2.728410D-01
MO Center= 9.2D-01, -7.5D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.751410 6 C s 285 -10.031414 11 N s
101 -9.231529 4 C s 178 -6.132251 7 H s
131 -6.058284 5 C px 130 5.872705 5 C s
160 5.875846 6 C px 198 4.664882 8 C s
133 -4.138170 5 C pz 161 3.856550 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826806D-01
MO Center= 2.9D-01, -6.8D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.727151 4 C s 159 -25.626090 6 C s
43 -19.327759 2 C s 198 16.418202 8 C s
130 -11.456899 5 C s 162 9.144098 6 C pz
104 8.842397 4 C pz 161 8.775658 6 C py
285 6.940476 11 N s 131 6.345172 5 C px
Vector 85 Occ=0.000000D+00 E= 2.906431D-01
MO Center= 3.4D-01, -2.5D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.589119 8 C s 159 -23.549215 6 C s
130 -18.898662 5 C s 101 18.425975 4 C s
285 14.010366 11 N s 162 12.239567 6 C pz
160 -10.271688 6 C px 43 -8.317279 2 C s
161 7.969815 6 C py 178 -7.659946 7 H s
Vector 86 Occ=0.000000D+00 E= 2.947270D-01
MO Center= -3.4D-01, 8.7D-02, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.389566 4 C s 159 -34.628383 6 C s
198 22.673941 8 C s 130 -18.381009 5 C s
43 -12.376896 2 C s 285 6.906043 11 N s
131 6.838288 5 C px 200 6.321885 8 C py
102 5.636970 4 C px 104 4.610183 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011830D-01
MO Center= -2.4D-01, -4.3D-01, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.116346 4 C s 43 -13.182729 2 C s
160 -8.001224 6 C px 103 7.516485 4 C py
285 7.220790 11 N s 198 -6.151346 8 C s
324 6.046709 14 H s 132 -5.829018 5 C py
159 -5.772742 6 C s 162 5.326683 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077457D-01
MO Center= 4.1D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.821246 11 N s 198 -4.859952 8 C s
200 -4.298760 8 C py 131 -4.238883 5 C px
353 -3.867032 17 H s 103 -3.209205 4 C py
363 -3.136970 18 H s 101 -3.111876 4 C s
159 2.976383 6 C s 43 2.730696 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112362D-01
MO Center= -2.5D-01, -6.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.074407 4 C s 159 -12.043158 6 C s
198 11.159293 8 C s 160 6.672833 6 C px
285 -6.314943 11 N s 43 -6.248883 2 C s
161 6.076685 6 C py 103 -5.820929 4 C py
130 -5.281208 5 C s 303 5.010841 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158814D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.926342 4 C s 159 -8.960968 6 C s
43 -8.590980 2 C s 160 7.048450 6 C px
198 4.709800 8 C s 130 -4.470747 5 C s
14 3.791169 1 O s 324 -3.747110 14 H s
39 -3.614585 2 C s 194 -3.564907 8 C s
Vector 91 Occ=0.000000D+00 E= 3.228946D-01
MO Center= -2.7D-01, -3.3D-01, -8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.006396 4 C s 162 8.427982 6 C pz
198 -7.611886 8 C s 159 -6.826582 6 C s
43 -6.421556 2 C s 161 -4.482387 6 C py
324 -4.495454 14 H s 178 -4.202178 7 H s
256 3.981987 10 O s 103 -3.862121 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285482D-01
MO Center= -3.3D-01, 2.4D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.513407 4 C s 43 -24.303150 2 C s
159 -15.030845 6 C s 162 9.508006 6 C pz
160 -8.325511 6 C px 198 7.415899 8 C s
303 7.007862 12 H s 131 6.099211 5 C px
104 5.317820 4 C pz 14 -4.515801 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319320D-01
MO Center= -7.8D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.098563 4 C s 43 -10.251921 2 C s
162 -6.602574 6 C pz 178 5.625074 7 H s
130 5.283145 5 C s 256 -5.049848 10 O s
159 -4.711559 6 C s 103 -4.600387 4 C py
39 -4.531565 2 C s 160 4.030526 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410748D-01
MO Center= -8.0D-01, -6.0D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.623796 8 C s 43 -8.821096 2 C s
161 8.607024 6 C py 103 8.503247 4 C py
314 -6.761476 13 H s 102 -6.643855 4 C px
160 -4.263843 6 C px 201 4.250125 8 C pz
130 -4.180775 5 C s 131 -4.091744 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422566D-01
MO Center= -7.5D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.535747 4 C s 159 -18.230336 6 C s
198 16.755579 8 C s 130 -9.227638 5 C s
160 8.101876 6 C px 285 -7.132779 11 N s
161 4.874210 6 C py 102 4.647897 4 C px
256 -4.058994 10 O s 162 3.448306 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565282D-01
MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.304386 11 N s 43 7.782031 2 C s
178 6.141761 7 H s 162 -5.780765 6 C pz
101 5.564214 4 C s 46 -5.445960 2 C pz
102 5.206917 4 C px 131 5.220435 5 C px
160 -4.998326 6 C px 159 -4.553752 6 C s
Vector 97 Occ=0.000000D+00 E= 3.656168D-01
MO Center= -8.9D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.990312 2 C s 101 -12.917232 4 C s
285 12.949748 11 N s 130 -6.017924 5 C s
160 -5.339258 6 C px 104 -5.157677 4 C pz
103 4.293132 4 C py 303 3.684688 12 H s
353 -3.455386 17 H s 72 -3.239655 3 O s
Vector 98 Occ=0.000000D+00 E= 3.774164D-01
MO Center= -6.6D-02, 8.2D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.435872 5 C s 198 -26.337917 8 C s
159 23.547441 6 C s 43 -18.074325 2 C s
101 16.466528 4 C s 161 -9.362704 6 C py
285 -8.260996 11 N s 178 -6.699016 7 H s
46 6.390189 2 C pz 177 -6.420550 7 H s
Vector 99 Occ=0.000000D+00 E= 3.839759D-01
MO Center= -3.7D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.506696 2 C s 130 -13.731427 5 C s
159 -12.123855 6 C s 198 7.265769 8 C s
72 -7.085729 3 O s 102 5.582921 4 C px
46 -4.979380 2 C pz 131 5.000950 5 C px
285 -4.851204 11 N s 324 4.449575 14 H s
Vector 100 Occ=0.000000D+00 E= 3.933175D-01
MO Center= 6.4D-01, -6.2D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.423172 4 C s 159 -25.941420 6 C s
256 14.684237 10 O s 198 -13.678920 8 C s
131 12.739915 5 C px 102 10.628640 4 C px
285 10.242656 11 N s 162 9.258799 6 C pz
132 -8.241057 5 C py 130 -7.815764 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031235D-01
MO Center= -5.2D-01, -6.7D-01, -5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.156051 4 C s 159 -17.079320 6 C s
285 10.558583 11 N s 130 -10.209091 5 C s
162 8.773965 6 C pz 256 8.140373 10 O s
43 -7.272684 2 C s 132 -6.890289 5 C py
131 6.436508 5 C px 103 5.747412 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140640D-01
MO Center= -1.2D-03, -2.9D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.282510 4 C s 159 -21.537082 6 C s
198 -15.565891 8 C s 285 14.482261 11 N s
131 11.556081 5 C px 102 10.209202 4 C px
14 -9.156871 1 O s 43 9.165108 2 C s
161 -8.901798 6 C py 130 -7.041806 5 C s
Vector 103 Occ=0.000000D+00 E= 4.215679D-01
MO Center= -4.5D-01, -1.7D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.119054 2 C s 101 -22.737592 4 C s
14 -14.704641 1 O s 303 8.743774 12 H s
159 7.790297 6 C s 39 7.545002 2 C s
227 -5.071615 9 O s 285 -4.504274 11 N s
45 -4.394460 2 C py 46 -3.937196 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350148D-01
MO Center= -2.1D-01, 2.6D-01, 6.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.994834 4 C s 159 -11.534104 6 C s
14 -5.947818 1 O s 102 4.992703 4 C px
130 -4.829502 5 C s 126 -4.663359 5 C s
132 -4.589694 5 C py 285 4.560168 11 N s
131 4.518580 5 C px 256 -3.047246 10 O s
Vector 105 Occ=0.000000D+00 E= 4.499178D-01
MO Center= 1.8D-01, -4.8D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.892627 4 C s 285 8.316491 11 N s
256 -5.860862 10 O s 162 5.036606 6 C pz
198 4.966563 8 C s 39 4.857381 2 C s
160 -4.716403 6 C px 159 -4.668442 6 C s
303 -4.478737 12 H s 43 -4.422947 2 C s
Vector 106 Occ=0.000000D+00 E= 4.651410D-01
MO Center= -5.2D-01, 4.3D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.836914 2 C s 14 -8.083114 1 O s
198 -8.012184 8 C s 285 -6.648027 11 N s
39 6.061489 2 C s 103 5.790239 4 C py
227 5.545497 9 O s 132 -5.307620 5 C py
101 -4.980840 4 C s 160 4.746726 6 C px
Vector 107 Occ=0.000000D+00 E= 4.703720D-01
MO Center= -1.6D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.859309 8 C s 159 -23.029867 6 C s
130 -20.616205 5 C s 101 12.425190 4 C s
97 10.450198 4 C s 200 8.251028 8 C py
161 7.570561 6 C py 227 -6.635255 9 O s
194 5.624448 8 C s 43 5.382065 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762880D-01
MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.137331 8 C s 256 -5.908661 10 O s
194 5.539918 8 C s 126 4.752139 5 C s
155 4.724830 6 C s 200 3.839681 8 C py
161 3.706885 6 C py 227 -3.629744 9 O s
285 -3.425830 11 N s 353 3.421588 17 H s
Vector 109 Occ=0.000000D+00 E= 4.957252D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.610170 3 O s 39 -5.586066 2 C s
43 -5.445692 2 C s 155 4.465377 6 C s
133 -4.394736 5 C pz 103 4.355020 4 C py
101 -4.271204 4 C s 41 -3.437488 2 C py
194 -3.423375 8 C s 344 -3.305300 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044291D-01
MO Center= -1.7D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.934285 2 C s 155 9.127416 6 C s
194 -7.065277 8 C s 133 -5.796758 5 C pz
39 5.523558 2 C s 14 -5.104764 1 O s
344 -4.331291 16 H s 72 -4.011121 3 O s
131 3.712207 5 C px 159 -3.517511 6 C s
center of mass
--------------
x = -0.04411020 y = -0.02312681 z = 0.03817150
moments of inertia (a.u.)
------------------
1480.193336423291 514.851437688257 420.397305384919
514.851437688257 1521.706485174830 -315.841268053280
420.397305384919 -315.841268053280 2186.955911636700
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.098447 -0.227195 -0.227195 2.552837
1 0 1 0 0.112899 -0.560511 -0.560511 1.233920
1 0 0 1 -1.015655 -0.144665 -0.144665 -0.726325
2 2 0 0 -40.065766 -326.434212 -326.434212 612.802658
2 1 1 0 3.651818 132.255330 132.255330 -260.858842
2 1 0 1 5.542961 108.830067 108.830067 -212.117172
2 0 2 0 -54.020432 -306.250606 -306.250606 558.480779
2 0 1 1 -6.559179 -78.491549 -78.491549 150.423919
2 0 0 2 -46.787598 -134.753962 -134.753962 222.720327
Line search:
step= 1.00 grad=-9.3D-07 hess= 4.1D-07 energy= -551.617631 mode=accept
new step= 1.00 predicted energy= -551.617631
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.71969502 0.13481459 1.45879865
2 C 6.0000 -1.51836769 1.24940406 0.74756562
3 O 8.0000 -1.63984149 2.33374274 1.24205141
4 C 6.0000 -1.07911107 1.05716125 -0.69505551
5 C 6.0000 0.44935601 1.00632144 -0.79422152
6 C 6.0000 1.12920413 -0.10168545 0.02573491
7 H 1.0000 0.87620622 0.02676197 1.07982048
8 C 6.0000 0.57190148 -1.46300948 -0.39751297
9 O 8.0000 -0.52787018 -1.84388188 -0.07806177
10 O 8.0000 1.36557868 -2.17908650 -1.17266505
11 N 7.0000 2.57200242 -0.07695967 -0.21824172
12 H 1.0000 -1.48331561 -0.65660272 0.93902413
13 H 1.0000 -1.43194426 1.92110284 -1.25193286
14 H 1.0000 -1.52437189 0.16007420 -1.12058418
15 H 1.0000 0.85223968 1.95856042 -0.44458251
16 H 1.0000 0.73924347 0.88974119 -1.84080477
17 H 1.0000 2.19928027 -1.67186731 -1.24536796
18 H 1.0000 3.09541652 -0.33374044 0.60890222
19 H 1.0000 2.88085884 0.84378756 -0.50118627
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.1764615102
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5528369585 1.2339204610 -0.7263252023
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21325E-06
Largest S eigenvalue : 6.21325E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1079.4
Time prior to 1st pass: 1079.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176310851 -1.12D+03 1.71D-06 2.51D-07 1085.3
d= 0,ls=0.0,diis 2 -551.6176310670 1.82D-08 2.68D-06 5.70D-07 1091.3
Total DFT energy = -551.617631066953
One electron energy = -1889.478532971875
Coulomb energy = 836.350460033462
Exchange-Corr. energy = -71.666019638787
Nuclear repulsion energy = 573.176461510247
Numeric. integr. density = 78.000036044104
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056985D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264100D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397595 10 O s 219 0.250545 9 O s
252 0.245396 10 O s 190 0.228627 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226669D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390064 1 O s 64 0.263744 3 O s
10 0.234482 1 O s 35 0.233424 2 C s
68 0.155024 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174980D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.404067 9 O s 248 -0.307400 10 O s
223 0.298203 9 O s 252 -0.200601 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138968D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394776 3 O s 6 -0.330566 1 O s
68 0.270876 3 O s 10 -0.214616 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053099D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419123 11 N s 281 0.227426 11 N s
151 0.223534 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240700D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304964 5 C s 93 0.265905 4 C s
277 -0.173904 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335094D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288478 6 C s 93 0.263379 4 C s
190 -0.162109 8 C s 277 0.162208 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588021D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298260 5 C s 190 -0.203894 8 C s
93 -0.167305 4 C s 35 -0.163542 2 C s
Vector 19 Occ=2.000000D+00 E=-7.217417D-01
MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259293 10 O px 190 -0.191384 8 C s
245 0.174473 10 O px 253 0.164903 10 O px
155 0.155282 6 C s
Vector 20 Occ=2.000000D+00 E=-6.956901D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285092 1 O py 35 0.250337 2 C s
4 0.191791 1 O py 12 0.175748 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435724D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155413 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231257D-01
MO Center= 1.4D+00, 4.8D-02, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167867 11 N pz 362 0.162743 18 H s
Vector 23 Occ=2.000000D+00 E=-6.027680D-01
MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181541 11 N px 152 0.167674 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915971D-01
MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177287 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772106D-01
MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201584 9 O px 101 0.154974 4 C s
224 0.150483 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535184D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177291 10 O pz 191 0.173035 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423577D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.247774 4 C s 9 -0.185743 1 O pz
66 0.158974 3 O py 159 -0.154687 6 C s
43 -0.152549 2 C s
Vector 28 Occ=2.000000D+00 E=-5.318876D-01
MO Center= -5.5D-01, 7.2D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.226693 4 C s 159 -0.177182 6 C s
36 -0.161807 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221804D-01
MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171687 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939139D-01
MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.175977 5 C s 159 0.161240 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793222D-01
MO Center= -1.6D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.249178 6 C s 130 0.236892 5 C s
198 -0.215151 8 C s 250 0.177308 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632427D-01
MO Center= 3.2D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172753 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484817D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221360 5 C px 94 0.210394 4 C px
127 -0.182520 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302871D-01
MO Center= -7.6D-01, 6.9D-01, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203710 1 O pz 13 0.164314 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.177488D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358472 4 C s 159 -0.335909 6 C s
222 -0.249560 9 O pz 251 0.229021 10 O pz
226 -0.224833 9 O pz 255 0.215088 10 O pz
130 -0.205035 5 C s 218 -0.167024 9 O pz
155 -0.154456 6 C s 247 0.153003 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998313D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.203652 11 N pz 284 0.197719 11 N pz
221 0.195482 9 O py 225 0.188654 9 O py
283 0.157813 11 N py 281 -0.153409 11 N s
Vector 37 Occ=2.000000D+00 E=-3.883164D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286634 3 O px 7 0.261174 1 O px
11 0.256012 1 O px 69 -0.251248 3 O px
61 -0.191590 3 O px 3 0.175667 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624663D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222350 9 O py 225 0.219933 9 O py
281 0.184961 11 N s 155 0.169304 6 C s
280 -0.163954 11 N pz 284 -0.161841 11 N pz
279 -0.159891 11 N py 283 -0.160570 11 N py
217 0.151889 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476855D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444821 4 C s 67 -0.343319 3 O pz
71 -0.316473 3 O pz 159 -0.281914 6 C s
63 -0.233369 3 O pz 43 -0.198458 2 C s
Vector 40 Occ=0.000000D+00 E=-2.270358D-02
MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.854856 2 C s 159 1.747656 6 C s
160 1.383614 6 C px 364 -1.187667 18 H s
130 1.127046 5 C s 374 -1.047182 19 H s
198 0.868210 8 C s 344 -0.775169 16 H s
334 -0.704506 15 H s 101 -0.673199 4 C s
Vector 41 Occ=0.000000D+00 E=-3.276082D-03
MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.448557 4 C s 344 -2.287176 16 H s
198 2.218858 8 C s 314 -1.671819 13 H s
159 -1.393779 6 C s 364 1.220657 18 H s
178 1.128403 7 H s 133 -0.852595 5 C pz
161 0.845192 6 C py 103 0.600666 4 C py
Vector 42 Occ=0.000000D+00 E= 5.764877D-03
MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.495514 8 C s 334 2.351220 15 H s
161 1.795444 6 C py 130 -1.754709 5 C s
354 -1.442637 17 H s 131 -1.413628 5 C px
133 -1.414892 5 C pz 159 -1.386722 6 C s
43 -1.361880 2 C s 344 -1.316192 16 H s
Vector 43 Occ=0.000000D+00 E= 8.061003D-03
MO Center= 6.7D-01, 1.6D-01, -1.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.022101 8 C s 178 2.943071 7 H s
374 -1.909992 19 H s 43 -1.886957 2 C s
162 -1.641657 6 C pz 130 1.260418 5 C s
200 -1.210748 8 C py 324 1.100537 14 H s
314 0.978929 13 H s 159 0.947871 6 C s
Vector 44 Occ=0.000000D+00 E= 1.936024D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.131936 4 C s 354 2.080415 17 H s
314 -1.864742 13 H s 198 -1.218348 8 C s
159 -1.207516 6 C s 199 -1.000293 8 C px
103 0.801586 4 C py 324 -0.781734 14 H s
43 0.757624 2 C s 131 0.737681 5 C px
Vector 45 Occ=0.000000D+00 E= 3.239038D-02
MO Center= -4.6D-01, 7.4D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.219548 6 C s 101 -6.750794 4 C s
130 5.633038 5 C s 198 -5.649092 8 C s
324 3.873603 14 H s 314 -3.036962 13 H s
103 2.985008 4 C py 344 -2.954255 16 H s
374 2.322382 19 H s 131 -2.228584 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326813D-02
MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.497346 4 C s 159 -4.962509 6 C s
178 4.065686 7 H s 160 3.521561 6 C px
344 3.031829 16 H s 314 -2.617534 13 H s
364 -2.143883 18 H s 133 2.103658 5 C pz
43 -1.932744 2 C s 130 -1.793966 5 C s
Vector 47 Occ=0.000000D+00 E= 3.626583D-02
MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.783664 4 C s 198 -5.423499 8 C s
43 -3.833932 2 C s 314 3.433727 13 H s
334 3.286577 15 H s 324 -2.734505 14 H s
344 -2.627438 16 H s 130 2.562818 5 C s
103 -2.523078 4 C py 354 2.355320 17 H s
Vector 48 Occ=0.000000D+00 E= 4.711339D-02
MO Center= -1.1D-01, -6.9D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.558654 2 C s 198 6.182065 8 C s
130 -5.456448 5 C s 101 -5.045805 4 C s
334 4.671413 15 H s 324 4.531761 14 H s
103 3.167842 4 C py 304 -3.094969 12 H s
344 -3.043230 16 H s 161 2.860707 6 C py
Vector 49 Occ=0.000000D+00 E= 4.950708D-02
MO Center= -6.6D-01, 5.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.904118 4 C s 178 -4.212285 7 H s
131 3.231721 5 C px 344 -3.193990 16 H s
162 3.145323 6 C pz 132 -3.039638 5 C py
334 2.851028 15 H s 102 1.948460 4 C px
133 -1.683279 5 C pz 200 -1.584463 8 C py
Vector 50 Occ=0.000000D+00 E= 5.495893D-02
MO Center= -2.5D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.475976 2 C s 198 -3.686041 8 C s
285 3.389267 11 N s 334 3.156434 15 H s
160 -2.914570 6 C px 178 -2.689195 7 H s
200 -2.399666 8 C py 131 2.337439 5 C px
132 -2.215136 5 C py 324 2.225552 14 H s
Vector 51 Occ=0.000000D+00 E= 6.714635D-02
MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.454030 8 C s 43 -5.669874 2 C s
178 -4.477740 7 H s 159 -3.827584 6 C s
101 3.671743 4 C s 314 -3.529298 13 H s
161 3.462842 6 C py 130 -3.417842 5 C s
334 3.187670 15 H s 364 3.140121 18 H s
Vector 52 Occ=0.000000D+00 E= 7.889136D-02
MO Center= 6.8D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.530866 11 N s 101 -5.319574 4 C s
131 -3.959794 5 C px 160 -3.487596 6 C px
178 3.050214 7 H s 198 -2.864034 8 C s
324 -2.826942 14 H s 374 2.100399 19 H s
200 -2.011729 8 C py 130 -1.934091 5 C s
Vector 53 Occ=0.000000D+00 E= 8.277630D-02
MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.100105 4 C s 43 -11.106945 2 C s
130 4.117072 5 C s 46 3.543047 2 C pz
104 3.318483 4 C pz 162 3.270464 6 C pz
200 -3.196433 8 C py 160 -3.172441 6 C px
45 3.129586 2 C py 285 2.676133 11 N s
Vector 54 Occ=0.000000D+00 E= 9.080886D-02
MO Center= 6.6D-02, -1.4D-01, -5.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.618042 4 C s 159 -8.346956 6 C s
43 -7.738617 2 C s 160 -7.483253 6 C px
285 6.323198 11 N s 324 3.928984 14 H s
178 3.843609 7 H s 130 -2.946336 5 C s
198 -2.939016 8 C s 314 -2.759890 13 H s
Vector 55 Occ=0.000000D+00 E= 9.476728D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.974302 8 C s 43 9.199980 2 C s
130 -8.196050 5 C s 161 7.913752 6 C py
101 -6.777869 4 C s 104 -5.390361 4 C pz
200 3.717138 8 C py 159 -3.494639 6 C s
199 3.132968 8 C px 324 -2.831825 14 H s
Vector 56 Occ=0.000000D+00 E= 9.943540D-02
MO Center= -4.9D-02, 2.7D-01, 2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.536098 6 C s 101 6.388442 4 C s
43 4.293676 2 C s 130 -3.857307 5 C s
161 -3.692186 6 C py 102 3.119929 4 C px
131 3.127604 5 C px 200 2.763254 8 C py
72 -2.693547 3 O s 44 1.764114 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041351D-01
MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.565316 4 C s 159 -9.542272 6 C s
131 8.142179 5 C px 162 5.519643 6 C pz
102 4.589943 4 C px 43 -3.757874 2 C s
201 -3.647173 8 C pz 161 -3.606553 6 C py
46 3.136994 2 C pz 178 -2.552847 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096719D-01
MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.209225 6 C s 130 15.486128 5 C s
198 -14.288088 8 C s 101 -11.489840 4 C s
160 7.932136 6 C px 285 -7.253063 11 N s
162 -5.490134 6 C pz 199 -5.066863 8 C px
102 -4.691509 4 C px 200 -4.232660 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184788D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.064050 8 C s 43 10.763589 2 C s
161 4.510164 6 C py 314 -4.226901 13 H s
101 -4.005213 4 C s 132 3.924319 5 C py
133 -3.668635 5 C pz 334 -3.672048 15 H s
344 -3.633501 16 H s 200 3.250725 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235423D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.105038 4 C s 159 -15.933389 6 C s
131 8.681155 5 C px 178 7.560146 7 H s
130 -6.991532 5 C s 43 -4.880297 2 C s
162 -3.516621 6 C pz 102 3.418258 4 C px
304 2.564044 12 H s 133 2.479887 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304379D-01
MO Center= 5.6D-01, 3.5D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.373507 8 C s 43 17.185372 2 C s
104 -8.574691 4 C pz 161 -8.123322 6 C py
159 7.609999 6 C s 131 7.056962 5 C px
101 -5.929431 4 C s 178 -5.712797 7 H s
130 5.283222 5 C s 133 5.009813 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354886D-01
MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.006091 8 C s 130 -7.957400 5 C s
178 6.581134 7 H s 132 5.565795 5 C py
101 -5.537437 4 C s 159 -5.367466 6 C s
161 5.276688 6 C py 334 -4.774484 15 H s
43 4.374919 2 C s 102 4.211767 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398671D-01
MO Center= 6.4D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.501807 8 C s 159 24.964792 6 C s
130 19.063557 5 C s 101 -17.463882 4 C s
161 -10.876170 6 C py 162 -9.372861 6 C pz
131 -8.328154 5 C px 285 -7.196256 11 N s
133 6.830642 5 C pz 199 -6.821382 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438682D-01
MO Center= 4.0D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.493934 8 C s 101 21.256924 4 C s
159 -18.362868 6 C s 43 -16.426493 2 C s
130 -11.471410 5 C s 161 7.969124 6 C py
46 6.621417 2 C pz 200 6.601634 8 C py
104 5.476652 4 C pz 344 5.306276 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476521D-01
MO Center= -4.4D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.425565 14 H s 103 8.116695 4 C py
101 -7.816918 4 C s 130 -5.674871 5 C s
314 -4.605037 13 H s 43 4.210711 2 C s
199 4.082402 8 C px 344 3.920899 16 H s
162 -3.404062 6 C pz 133 3.190141 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.511745D-01
MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.235973 4 C s 178 -7.966188 7 H s
43 -7.781046 2 C s 162 7.656537 6 C pz
132 -6.586147 5 C py 103 6.272408 4 C py
160 6.121470 6 C px 285 -5.575277 11 N s
133 -5.095255 5 C pz 314 -4.881770 13 H s
Vector 67 Occ=0.000000D+00 E= 1.617113D-01
MO Center= 3.2D-03, 2.1D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.183243 4 C s 198 8.427568 8 C s
344 7.737955 16 H s 324 -7.064708 14 H s
132 6.932387 5 C py 159 -6.035454 6 C s
133 5.359308 5 C pz 334 -5.085216 15 H s
160 5.047379 6 C px 43 -4.037563 2 C s
Vector 68 Occ=0.000000D+00 E= 1.654055D-01
MO Center= -1.7D-01, 4.1D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.807624 2 C s 198 -15.647324 8 C s
102 12.508844 4 C px 161 -9.294790 6 C py
159 -8.759083 6 C s 160 8.661987 6 C px
131 7.454005 5 C px 46 -7.027882 2 C pz
133 5.979262 5 C pz 130 -5.588001 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682162D-01
MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.619448 4 C s 159 -18.335131 6 C s
43 -15.861063 2 C s 131 7.530604 5 C px
161 -5.927617 6 C py 102 5.699694 4 C px
198 -5.563826 8 C s 104 4.876267 4 C pz
133 4.299900 5 C pz 46 3.732099 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741817D-01
MO Center= 2.0D-01, 8.4D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.610739 2 C s 130 -23.943858 5 C s
159 -20.896912 6 C s 198 14.994896 8 C s
131 8.982053 5 C px 102 8.419060 4 C px
334 6.891102 15 H s 132 -6.267028 5 C py
324 5.460148 14 H s 103 5.370937 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813467D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.961676 4 C s 43 -19.149560 2 C s
159 -14.395549 6 C s 132 -9.596044 5 C py
104 8.078913 4 C pz 103 7.145619 4 C py
131 6.158438 5 C px 162 5.982448 6 C pz
334 4.942996 15 H s 46 4.441232 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.985054D-01
MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.298224 4 C s 159 -24.684502 6 C s
131 13.785930 5 C px 130 -11.221896 5 C s
102 9.501941 4 C px 198 6.447141 8 C s
178 6.061265 7 H s 133 3.854025 5 C pz
334 -3.722180 15 H s 132 -3.043144 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028328D-01
MO Center= 1.2D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.195555 4 C s 159 -32.919331 6 C s
198 20.091497 8 C s 130 -18.112794 5 C s
131 15.273959 5 C px 162 12.202348 6 C pz
43 -9.308749 2 C s 102 8.876348 4 C px
285 6.901275 11 N s 178 -6.608838 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130342D-01
MO Center= 1.0D+00, 1.0D-04, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.863801 4 C s 43 -28.150164 2 C s
198 -27.454068 8 C s 130 12.376858 5 C s
132 -10.366098 5 C py 161 -10.275592 6 C py
285 9.101779 11 N s 162 8.760297 6 C pz
104 8.509970 4 C pz 131 8.158102 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186598D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.545247 8 C s 101 14.123951 4 C s
285 -9.014313 11 N s 162 7.478474 6 C pz
160 7.420381 6 C px 43 -7.344631 2 C s
178 -7.285247 7 H s 155 6.285143 6 C s
200 5.038146 8 C py 159 -4.595046 6 C s
Vector 76 Occ=0.000000D+00 E= 2.265069D-01
MO Center= 3.3D-01, 8.6D-02, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.861281 2 C s 161 -6.444221 6 C py
159 -6.262506 6 C s 198 -6.008917 8 C s
101 5.742809 4 C s 131 4.245620 5 C px
162 -4.263207 6 C pz 102 4.101435 4 C px
14 -4.027923 1 O s 304 -3.980433 12 H s
Vector 77 Occ=0.000000D+00 E= 2.336023D-01
MO Center= -2.9D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.864981 8 C s 130 -10.775550 5 C s
159 -9.060528 6 C s 161 7.600972 6 C py
43 5.579270 2 C s 133 -4.695325 5 C pz
194 -3.702716 8 C s 160 3.453398 6 C px
200 3.242108 8 C py 126 2.588524 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421161D-01
MO Center= -1.6D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.778288 4 C s 43 13.783140 2 C s
198 10.184558 8 C s 104 -8.369698 4 C pz
130 -8.076072 5 C s 132 7.046039 5 C py
133 6.175718 5 C pz 334 -4.560909 15 H s
343 3.813877 16 H s 344 3.765191 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453617D-01
MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.436180 2 C s 101 -11.571085 4 C s
159 5.366493 6 C s 39 5.195311 2 C s
285 5.124312 11 N s 198 -4.783470 8 C s
14 -4.640925 1 O s 194 -4.570679 8 C s
46 -3.119163 2 C pz 227 2.890659 9 O s
Vector 80 Occ=0.000000D+00 E= 2.549183D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.479650 8 C s 43 -12.070357 2 C s
161 8.307105 6 C py 285 -5.490361 11 N s
101 4.733816 4 C s 103 4.702464 4 C py
133 -4.497215 5 C pz 131 -4.031596 5 C px
104 3.816184 4 C pz 160 3.681070 6 C px
Vector 81 Occ=0.000000D+00 E= 2.623254D-01
MO Center= 9.4D-02, 1.0D+00, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.982262 2 C s 101 -14.479133 4 C s
130 -10.427101 5 C s 131 9.902405 5 C px
104 -9.349075 4 C pz 46 -7.685061 2 C pz
344 -6.560553 16 H s 102 6.320930 4 C px
14 -5.929595 1 O s 44 5.839789 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654272D-01
MO Center= 2.8D-01, 4.0D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.171641 6 C s 130 14.090207 5 C s
101 -12.644977 4 C s 198 -10.869878 8 C s
285 -9.263330 11 N s 103 7.631210 4 C py
126 -5.421060 5 C s 132 -5.391016 5 C py
43 4.991771 2 C s 178 -5.014391 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728438D-01
MO Center= 9.2D-01, -7.4D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.748653 6 C s 285 -10.029982 11 N s
101 -9.227008 4 C s 178 -6.132687 7 H s
131 -6.057997 5 C px 130 5.872028 5 C s
160 5.874546 6 C px 198 4.665763 8 C s
133 -4.138463 5 C pz 161 3.857123 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826825D-01
MO Center= 2.9D-01, -6.8D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.729985 4 C s 159 -25.628559 6 C s
43 -19.326923 2 C s 198 16.417047 8 C s
130 -11.458004 5 C s 162 9.143157 6 C pz
104 8.842100 4 C pz 161 8.775209 6 C py
285 6.940673 11 N s 131 6.346791 5 C px
Vector 85 Occ=0.000000D+00 E= 2.906456D-01
MO Center= 3.4D-01, -2.5D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.579237 8 C s 159 -23.536642 6 C s
130 -18.891923 5 C s 101 18.410356 4 C s
285 14.008713 11 N s 162 12.239360 6 C pz
160 -10.273722 6 C px 43 -8.311401 2 C s
161 7.967883 6 C py 178 -7.661575 7 H s
Vector 86 Occ=0.000000D+00 E= 2.947282D-01
MO Center= -3.4D-01, 8.7D-02, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.392671 4 C s 159 -34.637544 6 C s
198 22.689940 8 C s 130 -18.390676 5 C s
43 -12.375511 2 C s 285 6.910962 11 N s
131 6.837993 5 C px 200 6.325531 8 C py
102 5.637158 4 C px 104 4.610161 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011863D-01
MO Center= -2.4D-01, -4.3D-01, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.118033 4 C s 43 -13.183095 2 C s
160 -8.000392 6 C px 103 7.517126 4 C py
285 7.221332 11 N s 198 -6.152116 8 C s
324 6.046633 14 H s 132 -5.829115 5 C py
159 -5.773742 6 C s 162 5.325529 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077461D-01
MO Center= 4.1D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.818680 11 N s 198 -4.859852 8 C s
200 -4.298358 8 C py 131 -4.241093 5 C px
353 -3.866736 17 H s 103 -3.209265 4 C py
363 -3.136782 18 H s 101 -3.118931 4 C s
159 2.980857 6 C s 43 2.732224 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112396D-01
MO Center= -2.5D-01, -6.8D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.068485 4 C s 159 -12.037308 6 C s
198 11.155005 8 C s 160 6.670310 6 C px
285 -6.316553 11 N s 43 -6.247592 2 C s
161 6.076050 6 C py 103 -5.819885 4 C py
130 -5.277343 5 C s 303 5.010459 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158834D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.919417 4 C s 159 -8.959693 6 C s
43 -8.588344 2 C s 160 7.051474 6 C px
198 4.713603 8 C s 130 -4.472044 5 C s
14 3.790273 1 O s 324 -3.746210 14 H s
39 -3.613564 2 C s 194 -3.564755 8 C s
Vector 91 Occ=0.000000D+00 E= 3.228943D-01
MO Center= -2.7D-01, -3.3D-01, -8.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.011908 4 C s 162 8.422326 6 C pz
198 -7.614987 8 C s 159 -6.829960 6 C s
43 -6.419925 2 C s 161 -4.485369 6 C py
324 -4.496029 14 H s 178 -4.198114 7 H s
256 3.979435 10 O s 103 -3.863707 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285487D-01
MO Center= -3.3D-01, 2.4D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.513952 4 C s 43 -24.305021 2 C s
159 -15.032819 6 C s 162 9.512830 6 C pz
160 -8.325436 6 C px 198 7.417975 8 C s
303 7.007906 12 H s 131 6.098142 5 C px
104 5.317878 4 C pz 14 -4.515458 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319313D-01
MO Center= -7.7D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.109073 4 C s 43 -10.258981 2 C s
162 -6.602558 6 C pz 178 5.626871 7 H s
130 5.279863 5 C s 256 -5.050157 10 O s
159 -4.718836 6 C s 103 -4.598867 4 C py
39 -4.529076 2 C s 160 4.028193 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410784D-01
MO Center= -8.0D-01, -6.0D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.647789 8 C s 43 -8.825618 2 C s
161 8.613902 6 C py 103 8.506874 4 C py
314 -6.764159 13 H s 102 -6.637410 4 C px
160 -4.251742 6 C px 201 4.250944 8 C pz
130 -4.193829 5 C s 131 -4.087721 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422616D-01
MO Center= -7.5D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.533078 4 C s 159 -18.227314 6 C s
198 16.736707 8 C s 130 -9.223781 5 C s
160 8.108756 6 C px 285 -7.135771 11 N s
161 4.862654 6 C py 102 4.657062 4 C px
256 -4.058253 10 O s 162 3.448719 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565267D-01
MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.307057 11 N s 43 7.784977 2 C s
178 6.140982 7 H s 162 -5.779456 6 C pz
101 5.563394 4 C s 46 -5.446713 2 C pz
102 5.207699 4 C px 131 5.221510 5 C px
160 -4.999432 6 C px 159 -4.557493 6 C s
Vector 97 Occ=0.000000D+00 E= 3.656212D-01
MO Center= -8.9D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.990540 2 C s 101 -12.922728 4 C s
285 12.948817 11 N s 130 -6.019006 5 C s
160 -5.338582 6 C px 104 -5.157995 4 C pz
103 4.292351 4 C py 303 3.684494 12 H s
353 -3.455591 17 H s 72 -3.239272 3 O s
Vector 98 Occ=0.000000D+00 E= 3.774158D-01
MO Center= -6.5D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.429682 5 C s 198 -26.333669 8 C s
159 23.543368 6 C s 43 -18.062332 2 C s
101 16.462377 4 C s 161 -9.362534 6 C py
285 -8.263741 11 N s 178 -6.699453 7 H s
177 -6.420213 7 H s 46 6.387204 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.839736D-01
MO Center= -3.7D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.516930 2 C s 130 -13.746955 5 C s
159 -12.132480 6 C s 198 7.281314 8 C s
72 -7.085376 3 O s 102 5.583590 4 C px
46 -4.983118 2 C pz 131 4.999765 5 C px
285 -4.850185 11 N s 324 4.450187 14 H s
Vector 100 Occ=0.000000D+00 E= 3.933207D-01
MO Center= 6.4D-01, -6.2D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.426248 4 C s 159 -25.944308 6 C s
256 14.685720 10 O s 198 -13.678874 8 C s
131 12.741306 5 C px 102 10.629894 4 C px
285 10.242018 11 N s 162 9.260987 6 C pz
132 -8.242102 5 C py 130 -7.817452 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031251D-01
MO Center= -5.2D-01, -6.7D-01, -5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.153804 4 C s 159 -17.074285 6 C s
285 10.557883 11 N s 130 -10.204528 5 C s
162 8.772843 6 C pz 256 8.138435 10 O s
43 -7.274890 2 C s 132 -6.889931 5 C py
131 6.434960 5 C px 103 5.747415 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140685D-01
MO Center= -9.6D-04, -2.9D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.287783 4 C s 159 -21.540094 6 C s
198 -15.565482 8 C s 285 14.483867 11 N s
131 11.556929 5 C px 102 10.209483 4 C px
14 -9.155108 1 O s 43 9.160677 2 C s
161 -8.901420 6 C py 130 -7.042247 5 C s
Vector 103 Occ=0.000000D+00 E= 4.215747D-01
MO Center= -4.5D-01, -1.7D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.120496 2 C s 101 -22.728050 4 C s
14 -14.706892 1 O s 303 8.744642 12 H s
159 7.782885 6 C s 39 7.545464 2 C s
227 -5.070222 9 O s 285 -4.500235 11 N s
45 -4.394760 2 C py 46 -3.938004 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350213D-01
MO Center= -2.1D-01, 2.6D-01, 6.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.990423 4 C s 159 -11.529213 6 C s
14 -5.946163 1 O s 102 4.990481 4 C px
130 -4.826604 5 C s 126 -4.663136 5 C s
132 -4.589064 5 C py 285 4.560145 11 N s
131 4.516320 5 C px 256 -3.047999 10 O s
Vector 105 Occ=0.000000D+00 E= 4.499237D-01
MO Center= 1.8D-01, -4.8D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.892765 4 C s 285 8.315630 11 N s
256 -5.860642 10 O s 162 5.036711 6 C pz
198 4.966441 8 C s 39 4.857296 2 C s
160 -4.715872 6 C px 159 -4.667966 6 C s
303 -4.479021 12 H s 43 -4.423164 2 C s
Vector 106 Occ=0.000000D+00 E= 4.651465D-01
MO Center= -5.2D-01, 4.2D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.834162 2 C s 14 -8.083227 1 O s
198 -8.016024 8 C s 285 -6.647235 11 N s
39 6.061375 2 C s 103 5.789640 4 C py
227 5.546224 9 O s 132 -5.308199 5 C py
101 -4.981389 4 C s 160 4.746365 6 C px
Vector 107 Occ=0.000000D+00 E= 4.703774D-01
MO Center= -1.6D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.855943 8 C s 159 -23.029533 6 C s
130 -20.615904 5 C s 101 12.424632 4 C s
97 10.449856 4 C s 200 8.250027 8 C py
161 7.569830 6 C py 227 -6.634136 9 O s
194 5.623278 8 C s 43 5.382818 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762926D-01
MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.143320 8 C s 256 -5.908814 10 O s
194 5.540888 8 C s 126 4.752315 5 C s
155 4.724366 6 C s 200 3.841072 8 C py
161 3.708427 6 C py 227 -3.630636 9 O s
285 -3.426835 11 N s 353 3.421782 17 H s
Vector 109 Occ=0.000000D+00 E= 4.957248D-01
MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.612018 3 O s 39 -5.589281 2 C s
43 -5.451179 2 C s 155 4.460561 6 C s
133 -4.393524 5 C pz 103 4.355529 4 C py
101 -4.274659 4 C s 41 -3.437189 2 C py
194 -3.421340 8 C s 344 -3.304064 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044326D-01
MO Center= -1.6D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.932497 2 C s 155 9.129284 6 C s
194 -7.066203 8 C s 133 -5.798319 5 C pz
39 5.521098 2 C s 14 -5.105021 1 O s
344 -4.332376 16 H s 72 -4.007851 3 O s
131 3.712493 5 C px 159 -3.517751 6 C s
center of mass
--------------
x = -0.04411020 y = -0.02312681 z = 0.03817150
moments of inertia (a.u.)
------------------
1480.193336423291 514.851437688257 420.397305384919
514.851437688257 1521.706485174830 -315.841268053280
420.397305384919 -315.841268053280 2186.955911636700
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.098446 -0.227195 -0.227195 2.552837
1 0 1 0 0.112378 -0.560771 -0.560771 1.233920
1 0 0 1 -1.015720 -0.144697 -0.144697 -0.726325
2 2 0 0 -40.066122 -326.434390 -326.434390 612.802658
2 1 1 0 3.653427 132.256134 132.256134 -260.858842
2 1 0 1 5.543352 108.830262 108.830262 -212.117172
2 0 2 0 -54.023991 -306.252385 -306.252385 558.480779
2 0 1 1 -6.560512 -78.492215 -78.492215 150.423919
2 0 0 2 -46.788009 -134.754168 -134.754168 222.720327
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.249752 0.254763 2.756730 -0.000066 -0.000060 -0.000011
2 C -2.869299 2.361031 1.412694 -0.000054 0.000134 -0.000022
3 O -3.098851 4.410134 2.347137 0.000075 -0.000032 0.000002
4 C -2.039224 1.997745 -1.313464 0.000024 -0.000010 0.000064
5 C 0.849160 1.901672 -1.500861 -0.000071 0.000065 0.000026
6 C 2.133886 -0.192158 0.048632 0.000031 0.000126 0.000056
7 H 1.655790 0.050573 2.040565 -0.000011 -0.000065 0.000011
8 C 1.080737 -2.764687 -0.751191 0.000110 -0.000081 -0.000098
9 O -0.997530 -3.484432 -0.147515 -0.000080 0.000023 -0.000034
10 O 2.580570 -4.117876 -2.216016 -0.000028 -0.000048 0.000109
11 N 4.860380 -0.145433 -0.412417 0.000003 0.000014 -0.000030
12 H -2.803060 -1.240799 1.774498 0.000051 -0.000022 0.000024
13 H -2.705982 3.630358 -2.365810 -0.000009 -0.000028 -0.000037
14 H -2.880645 0.302496 -2.117597 0.000011 -0.000031 0.000003
15 H 1.610499 3.701143 -0.840139 0.000074 -0.000038 -0.000022
16 H 1.396968 1.681367 -3.478617 -0.000045 -0.000002 -0.000009
17 H 4.156037 -3.159371 -2.353404 -0.000000 0.000037 -0.000028
18 H 5.849489 -0.630678 1.150658 -0.000007 0.000009 0.000011
19 H 5.444034 1.594527 -0.947105 -0.000009 0.000008 -0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.38 |
----------------------------------------
| WALL | 0.01 | 11.43 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -551.61763107 -6.3D-07 0.00008 0.00002 0.00147 0.00705 1117.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33742 0.00008
2 Stretch 1 12 0.97590 0.00002
3 Stretch 2 3 1.19794 -0.00004
4 Stretch 2 4 1.52022 -0.00001
5 Stretch 4 5 1.53252 -0.00003
6 Stretch 4 13 1.08674 0.00000
7 Stretch 4 14 1.08816 0.00002
8 Stretch 5 6 1.53695 -0.00002
9 Stretch 5 15 1.09148 -0.00001
10 Stretch 5 16 1.09223 -0.00000
11 Stretch 6 7 1.09161 0.00001
12 Stretch 6 8 1.53066 0.00008
13 Stretch 6 11 1.46349 -0.00001
14 Stretch 8 9 1.20690 0.00006
15 Stretch 8 10 1.32044 -0.00006
16 Stretch 10 17 0.97858 0.00002
17 Stretch 11 18 1.01196 0.00001
18 Stretch 11 19 1.01155 0.00001
19 Bend 1 2 3 121.30392 0.00001
20 Bend 1 2 4 116.27999 -0.00002
21 Bend 2 1 12 110.86354 0.00002
22 Bend 2 4 5 110.71859 0.00001
23 Bend 2 4 13 106.97359 0.00001
24 Bend 2 4 14 110.92300 0.00000
25 Bend 3 2 4 122.37615 0.00001
26 Bend 4 5 6 115.50313 -0.00002
27 Bend 4 5 15 108.57046 0.00003
28 Bend 4 5 16 109.28401 -0.00001
29 Bend 5 4 13 108.48323 -0.00001
30 Bend 5 4 14 110.82103 -0.00000
31 Bend 5 6 7 109.13605 0.00001
32 Bend 5 6 8 109.42599 -0.00000
33 Bend 5 6 11 109.57038 -0.00001
34 Bend 6 5 15 107.14411 -0.00001
35 Bend 6 5 16 108.47278 0.00001
36 Bend 6 8 9 122.63264 -0.00002
37 Bend 6 8 10 115.20049 0.00002
38 Bend 6 11 18 111.67647 -0.00001
39 Bend 6 11 19 111.28600 -0.00001
40 Bend 7 6 8 106.69487 -0.00001
41 Bend 7 6 11 112.79783 0.00000
42 Bend 8 6 11 109.13976 0.00000
43 Bend 8 10 17 105.93880 -0.00001
44 Bend 9 8 10 122.13809 -0.00000
45 Bend 13 4 14 108.79317 -0.00000
46 Bend 15 5 16 107.58386 -0.00001
47 Bend 18 11 19 107.55812 0.00001
48 Torsion 1 2 4 5 -90.01788 -0.00001
49 Torsion 1 2 4 13 151.95867 -0.00000
50 Torsion 1 2 4 14 33.44960 -0.00001
51 Torsion 2 4 5 6 58.61738 0.00000
52 Torsion 2 4 5 15 -61.70119 0.00001
53 Torsion 2 4 5 16 -178.77811 0.00000
54 Torsion 3 2 1 12 -173.60007 0.00003
55 Torsion 3 2 4 5 87.70970 -0.00002
56 Torsion 3 2 4 13 -30.31375 -0.00001
57 Torsion 3 2 4 14 -148.82283 -0.00002
58 Torsion 4 2 1 12 4.15378 0.00002
59 Torsion 4 5 6 7 -59.03793 0.00001
60 Torsion 4 5 6 8 57.37278 0.00000
61 Torsion 4 5 6 11 176.99997 0.00000
62 Torsion 5 6 8 9 -74.39027 0.00002
63 Torsion 5 6 8 10 103.69560 0.00002
64 Torsion 5 6 11 18 145.78428 -0.00000
65 Torsion 5 6 11 19 25.56881 0.00000
66 Torsion 6 5 4 13 175.71612 0.00001
67 Torsion 6 5 4 14 -64.90885 -0.00000
68 Torsion 6 8 10 17 4.33278 -0.00002
69 Torsion 7 6 5 15 62.05443 0.00003
70 Torsion 7 6 5 16 177.92743 0.00002
71 Torsion 7 6 8 9 43.55758 0.00002
72 Torsion 7 6 8 10 -138.35655 0.00002
73 Torsion 7 6 11 18 23.99364 -0.00001
74 Torsion 7 6 11 19 -96.22184 -0.00000
75 Torsion 8 6 5 15 178.46514 0.00002
76 Torsion 8 6 5 16 -65.66186 0.00001
77 Torsion 8 6 11 18 -94.41307 -0.00001
78 Torsion 8 6 11 19 145.37145 -0.00000
79 Torsion 9 8 6 11 165.71798 0.00002
80 Torsion 9 8 10 17 -177.57089 -0.00002
81 Torsion 10 8 6 11 -16.19615 0.00002
82 Torsion 11 6 5 15 -61.90768 0.00002
83 Torsion 11 6 5 16 53.96533 0.00001
84 Torsion 13 4 5 15 55.39755 0.00001
85 Torsion 13 4 5 16 -61.67937 0.00001
86 Torsion 14 4 5 15 174.77258 0.00001
87 Torsion 14 4 5 16 57.69566 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21147E-06
Largest S eigenvalue : 6.21147E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1104.2
Time prior to 1st pass: 1104.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176292189 -1.12D+03 1.35D-05 1.39D-05 1110.1
d= 0,ls=0.0,diis 2 -551.6176311592 -1.94D-06 7.59D-06 4.17D-06 1116.0
d= 0,ls=0.0,diis 3 -551.6176307776 3.82D-07 4.36D-06 9.61D-06 1121.9
Total DFT energy = -551.617630777622
One electron energy = -1889.472174020127
Coulomb energy = 836.346550512072
Exchange-Corr. energy = -71.666401622663
Nuclear repulsion energy = 573.174394353096
Numeric. integr. density = 78.000035987613
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056988D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264128D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397500 10 O s 219 0.250664 9 O s
252 0.245339 10 O s 190 0.228649 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226690D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390465 1 O s 64 0.263224 3 O s
10 0.234733 1 O s 35 0.233340 2 C s
68 0.154677 3 O s
Vector 13 Occ=2.000000D+00 E=-1.175027D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403999 9 O s 248 -0.307519 10 O s
223 0.298170 9 O s 252 -0.200694 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138914D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395063 3 O s 6 -0.330116 1 O s
68 0.271075 3 O s 10 -0.214348 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053125D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419115 11 N s 281 0.227455 11 N s
151 0.223548 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240799D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304947 5 C s 93 0.265897 4 C s
277 -0.173904 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335350D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288446 6 C s 93 0.263400 4 C s
190 -0.162110 8 C s 277 0.162213 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588158D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298236 5 C s 190 -0.203980 8 C s
93 -0.167275 4 C s 35 -0.163528 2 C s
Vector 19 Occ=2.000000D+00 E=-7.217766D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259146 10 O px 190 -0.191258 8 C s
245 0.174374 10 O px 253 0.164802 10 O px
155 0.155317 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957412D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285122 1 O py 35 0.250242 2 C s
4 0.191813 1 O py 12 0.175756 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435753D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155444 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231569D-01
MO Center= 1.4D+00, 4.7D-02, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167749 11 N pz 362 0.162794 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028132D-01
MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181528 11 N px 152 0.167691 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915990D-01
MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177464 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772477D-01
MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201633 9 O px 101 0.154726 4 C s
224 0.150504 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535280D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177142 10 O pz 191 0.173221 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423593D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.248492 4 C s 9 -0.185855 1 O pz
66 0.158289 3 O py 159 -0.155416 6 C s
43 -0.152599 2 C s
Vector 28 Occ=2.000000D+00 E=-5.318853D-01
MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225546 4 C s 159 -0.176230 6 C s
36 -0.162156 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221498D-01
MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171833 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939507D-01
MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.175908 5 C s 159 0.161153 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793161D-01
MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.249354 6 C s 130 0.237060 5 C s
198 -0.215525 8 C s 250 0.177432 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632571D-01
MO Center= 2.9D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172443 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484906D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221350 5 C px 94 0.210404 4 C px
127 -0.182563 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303122D-01
MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203744 1 O pz 13 0.164334 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.177779D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358484 4 C s 159 -0.336043 6 C s
222 -0.249359 9 O pz 251 0.228886 10 O pz
226 -0.224656 9 O pz 255 0.214966 10 O pz
130 -0.205352 5 C s 218 -0.166887 9 O pz
155 -0.154487 6 C s 247 0.152912 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998176D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.203787 11 N pz 284 0.197846 11 N pz
221 0.195533 9 O py 225 0.188701 9 O py
283 0.157485 11 N py 281 -0.153439 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882805D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286738 3 O px 7 0.260962 1 O px
11 0.255816 1 O px 69 -0.251355 3 O px
61 -0.191657 3 O px 3 0.175526 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624782D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222156 9 O py 225 0.219735 9 O py
281 0.185152 11 N s 155 0.169279 6 C s
280 -0.164247 11 N pz 284 -0.162115 11 N pz
279 -0.159826 11 N py 283 -0.160526 11 N py
217 0.151754 9 O py
Vector 39 Occ=2.000000D+00 E=-3.475897D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.445148 4 C s 67 -0.343420 3 O pz
71 -0.316588 3 O pz 159 -0.282057 6 C s
63 -0.233434 3 O pz 43 -0.198374 2 C s
Vector 40 Occ=0.000000D+00 E=-2.270973D-02
MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.854024 2 C s 159 1.746494 6 C s
160 1.382842 6 C px 364 -1.187691 18 H s
130 1.127220 5 C s 374 -1.047154 19 H s
198 0.868035 8 C s 344 -0.775071 16 H s
334 -0.704048 15 H s 101 -0.672774 4 C s
Vector 41 Occ=0.000000D+00 E=-3.275768D-03
MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.447494 4 C s 344 -2.287843 16 H s
198 2.220823 8 C s 314 -1.671055 13 H s
159 -1.393600 6 C s 364 1.221175 18 H s
178 1.127687 7 H s 133 -0.853619 5 C pz
161 0.846022 6 C py 103 0.600566 4 C py
Vector 42 Occ=0.000000D+00 E= 5.749789D-03
MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.489507 8 C s 334 2.348909 15 H s
161 1.792498 6 C py 130 -1.752499 5 C s
354 -1.441859 17 H s 131 -1.413178 5 C px
133 -1.412929 5 C pz 159 -1.385610 6 C s
43 -1.362541 2 C s 344 -1.314146 16 H s
Vector 43 Occ=0.000000D+00 E= 8.058951D-03
MO Center= 6.7D-01, 1.6D-01, -1.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.024254 8 C s 178 2.943187 7 H s
374 -1.910121 19 H s 43 -1.884630 2 C s
162 -1.642219 6 C pz 130 1.261896 5 C s
200 -1.211415 8 C py 324 1.101064 14 H s
314 0.977186 13 H s 159 0.949268 6 C s
Vector 44 Occ=0.000000D+00 E= 1.934869D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.136347 4 C s 354 2.082198 17 H s
314 -1.863294 13 H s 159 -1.211132 6 C s
198 -1.214062 8 C s 199 -0.999284 8 C px
103 0.800967 4 C py 324 -0.781822 14 H s
43 0.758647 2 C s 131 0.740632 5 C px
Vector 45 Occ=0.000000D+00 E= 3.238889D-02
MO Center= -4.6D-01, 7.6D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.194212 6 C s 101 -6.723775 4 C s
130 5.622494 5 C s 198 -5.644516 8 C s
324 3.874954 14 H s 314 -3.053054 13 H s
103 2.991086 4 C py 344 -2.940119 16 H s
374 2.321031 19 H s 131 -2.221492 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326378D-02
MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.539494 4 C s 159 -4.999171 6 C s
178 4.070620 7 H s 160 3.530411 6 C px
344 3.042137 16 H s 314 -2.597992 13 H s
364 -2.138647 18 H s 133 2.110025 5 C pz
43 -1.924872 2 C s 130 -1.817399 5 C s
Vector 47 Occ=0.000000D+00 E= 3.627313D-02
MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.763496 4 C s 198 -5.426028 8 C s
43 -3.833345 2 C s 314 3.434702 13 H s
334 3.290660 15 H s 324 -2.727076 14 H s
344 -2.638841 16 H s 130 2.568815 5 C s
103 -2.520310 4 C py 354 2.356529 17 H s
Vector 48 Occ=0.000000D+00 E= 4.710528D-02
MO Center= -1.1D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.559738 2 C s 198 6.196212 8 C s
130 -5.458530 5 C s 101 -5.040959 4 C s
334 4.666108 15 H s 324 4.527734 14 H s
103 3.164998 4 C py 304 -3.097014 12 H s
344 -3.048166 16 H s 161 2.866865 6 C py
Vector 49 Occ=0.000000D+00 E= 4.951674D-02
MO Center= -6.6D-01, 5.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.917367 4 C s 178 -4.218225 7 H s
131 3.239114 5 C px 344 -3.187792 16 H s
162 3.150225 6 C pz 132 -3.038995 5 C py
334 2.848719 15 H s 102 1.951868 4 C px
133 -1.680642 5 C pz 200 -1.587273 8 C py
Vector 50 Occ=0.000000D+00 E= 5.495254D-02
MO Center= -2.5D-01, 5.4D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.471116 2 C s 198 -3.669565 8 C s
285 3.387802 11 N s 334 3.160869 15 H s
160 -2.910566 6 C px 178 -2.684938 7 H s
200 -2.395087 8 C py 131 2.336003 5 C px
324 2.235279 14 H s 132 -2.217536 5 C py
Vector 51 Occ=0.000000D+00 E= 6.714413D-02
MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.464521 8 C s 43 -5.657275 2 C s
178 -4.477967 7 H s 159 -3.826680 6 C s
101 3.662967 4 C s 314 -3.534071 13 H s
161 3.466503 6 C py 130 -3.426171 5 C s
334 3.191761 15 H s 364 3.139454 18 H s
Vector 52 Occ=0.000000D+00 E= 7.889285D-02
MO Center= 6.7D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.528845 11 N s 101 -5.323148 4 C s
131 -3.961258 5 C px 160 -3.485062 6 C px
178 3.044651 7 H s 198 -2.861031 8 C s
324 -2.823946 14 H s 374 2.095794 19 H s
200 -2.009828 8 C py 130 -1.935944 5 C s
Vector 53 Occ=0.000000D+00 E= 8.278794D-02
MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.100768 4 C s 43 -11.120605 2 C s
130 4.110605 5 C s 46 3.549706 2 C pz
104 3.321314 4 C pz 162 3.263890 6 C pz
200 -3.197939 8 C py 160 -3.179975 6 C px
45 3.131489 2 C py 285 2.684775 11 N s
Vector 54 Occ=0.000000D+00 E= 9.082233D-02
MO Center= 6.8D-02, -1.5D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.597301 4 C s 159 -8.350347 6 C s
43 -7.712943 2 C s 160 -7.482066 6 C px
285 6.322784 11 N s 324 3.927791 14 H s
178 3.846223 7 H s 130 -2.968159 5 C s
198 -2.922870 8 C s 314 -2.759578 13 H s
Vector 55 Occ=0.000000D+00 E= 9.476588D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.976727 8 C s 43 9.201480 2 C s
130 -8.193135 5 C s 161 7.916438 6 C py
101 -6.793184 4 C s 104 -5.390265 4 C pz
200 3.716530 8 C py 159 -3.487295 6 C s
199 3.133624 8 C px 324 -2.832162 14 H s
Vector 56 Occ=0.000000D+00 E= 9.943887D-02
MO Center= -4.9D-02, 2.7D-01, 2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.570402 6 C s 101 6.420010 4 C s
43 4.281058 2 C s 130 -3.883313 5 C s
161 -3.685244 6 C py 102 3.125724 4 C px
131 3.139697 5 C px 200 2.771075 8 C py
72 -2.689240 3 O s 44 1.760288 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041269D-01
MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.585712 4 C s 159 -9.554579 6 C s
131 8.144809 5 C px 162 5.524583 6 C pz
102 4.588843 4 C px 43 -3.783002 2 C s
201 -3.651998 8 C pz 161 -3.600569 6 C py
46 3.138814 2 C pz 178 -2.549730 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096779D-01
MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.175343 6 C s 130 15.480719 5 C s
198 -14.282740 8 C s 101 -11.451785 4 C s
160 7.926968 6 C px 285 -7.246790 11 N s
162 -5.493513 6 C pz 199 -5.065265 8 C px
102 -4.683418 4 C px 200 -4.228600 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184724D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.071841 8 C s 43 10.770086 2 C s
161 4.512441 6 C py 314 -4.222440 13 H s
101 -4.018923 4 C s 132 3.922310 5 C py
133 -3.674397 5 C pz 334 -3.667352 15 H s
344 -3.632122 16 H s 200 3.249898 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235465D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.088751 4 C s 159 -15.926491 6 C s
131 8.669730 5 C px 178 7.568789 7 H s
130 -7.004003 5 C s 43 -4.877003 2 C s
162 -3.524139 6 C pz 102 3.414754 4 C px
304 2.563096 12 H s 133 2.465623 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304271D-01
MO Center= 5.6D-01, 3.7D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.395202 8 C s 43 17.166995 2 C s
104 -8.568252 4 C pz 161 -8.135307 6 C py
159 7.598224 6 C s 131 7.079074 5 C px
101 -5.890245 4 C s 178 -5.724733 7 H s
130 5.299307 5 C s 133 5.006941 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354799D-01
MO Center= -6.4D-01, 9.1D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.939212 8 C s 130 -7.909798 5 C s
178 6.556420 7 H s 101 -5.568383 4 C s
132 5.557578 5 C py 159 -5.306603 6 C s
161 5.243958 6 C py 334 -4.770507 15 H s
43 4.429858 2 C s 102 4.201621 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398621D-01
MO Center= 6.3D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.543087 8 C s 159 24.973013 6 C s
130 19.091993 5 C s 101 -17.450634 4 C s
161 -10.898048 6 C py 162 -9.359590 6 C pz
131 -8.318067 5 C px 285 -7.183748 11 N s
133 6.827080 5 C pz 199 -6.820017 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438629D-01
MO Center= 4.1D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.451874 8 C s 101 21.271626 4 C s
159 -18.330003 6 C s 43 -16.433030 2 C s
130 -11.447775 5 C s 161 7.949693 6 C py
46 6.624842 2 C pz 200 6.592836 8 C py
104 5.467297 4 C pz 344 5.305718 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476628D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.433767 14 H s 103 8.129589 4 C py
101 -7.789625 4 C s 130 -5.685285 5 C s
314 -4.605114 13 H s 43 4.168970 2 C s
199 4.071704 8 C px 344 3.923428 16 H s
162 -3.407889 6 C pz 133 3.193813 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.511542D-01
MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.222511 4 C s 178 -7.976032 7 H s
43 -7.747778 2 C s 162 7.660426 6 C pz
132 -6.591632 5 C py 103 6.269017 4 C py
160 6.119426 6 C px 285 -5.570728 11 N s
133 -5.102095 5 C pz 314 -4.880986 13 H s
Vector 67 Occ=0.000000D+00 E= 1.617218D-01
MO Center= 2.7D-03, 2.2D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.186295 4 C s 198 8.445806 8 C s
344 7.744325 16 H s 324 -7.049691 14 H s
132 6.933828 5 C py 159 -6.027844 6 C s
133 5.359057 5 C pz 334 -5.086967 15 H s
160 5.029382 6 C px 43 -4.081282 2 C s
Vector 68 Occ=0.000000D+00 E= 1.654048D-01
MO Center= -1.8D-01, 4.1D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.782525 2 C s 198 -15.636432 8 C s
102 12.524092 4 C px 161 -9.309804 6 C py
159 -8.822781 6 C s 160 8.673211 6 C px
131 7.476773 5 C px 46 -7.023613 2 C pz
133 5.998818 5 C pz 130 -5.607979 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682101D-01
MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.595843 4 C s 159 -18.283111 6 C s
43 -15.924750 2 C s 131 7.506004 5 C px
161 -5.907087 6 C py 102 5.664979 4 C px
198 -5.547292 8 C s 104 4.895298 4 C pz
133 4.281940 5 C pz 46 3.749106 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741767D-01
MO Center= 2.0D-01, 8.4D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.608810 2 C s 130 -23.958404 5 C s
159 -20.916079 6 C s 198 15.024272 8 C s
131 8.992418 5 C px 102 8.419235 4 C px
334 6.883674 15 H s 132 -6.258714 5 C py
324 5.453413 14 H s 103 5.367108 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813719D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.964679 4 C s 43 -19.103117 2 C s
159 -14.420937 6 C s 132 -9.591311 5 C py
104 8.063262 4 C pz 103 7.145827 4 C py
131 6.182603 5 C px 162 5.981508 6 C pz
334 4.936263 15 H s 161 4.465550 6 C py
Vector 72 Occ=0.000000D+00 E= 1.984886D-01
MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.086132 4 C s 159 -24.538697 6 C s
131 13.709822 5 C px 130 -11.172192 5 C s
102 9.462526 4 C px 198 6.390822 8 C s
178 6.097968 7 H s 133 3.858105 5 C pz
334 -3.737335 15 H s 132 -3.002325 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028381D-01
MO Center= 1.2D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.397910 4 C s 159 -33.010856 6 C s
198 20.049096 8 C s 130 -18.134317 5 C s
131 15.345990 5 C px 162 12.225305 6 C pz
43 -9.384984 2 C s 102 8.920648 4 C px
285 6.927995 11 N s 178 -6.604741 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130294D-01
MO Center= 1.0D+00, 2.2D-03, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.857341 4 C s 43 -28.153455 2 C s
198 -27.468169 8 C s 130 12.374335 5 C s
132 -10.361733 5 C py 161 -10.264741 6 C py
285 9.080712 11 N s 162 8.735475 6 C pz
104 8.513226 4 C pz 131 8.161794 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186710D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.552188 8 C s 101 14.069076 4 C s
285 -9.022601 11 N s 160 7.423563 6 C px
162 7.448065 6 C pz 43 -7.313607 2 C s
178 -7.264923 7 H s 155 6.283985 6 C s
200 5.043289 8 C py 159 -4.572068 6 C s
Vector 76 Occ=0.000000D+00 E= 2.264783D-01
MO Center= 3.3D-01, 8.8D-02, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.785357 2 C s 161 -6.431638 6 C py
159 -6.346325 6 C s 198 -6.015661 8 C s
101 5.885146 4 C s 131 4.285406 5 C px
162 -4.239272 6 C pz 102 4.124530 4 C px
14 -4.029284 1 O s 130 -3.980885 5 C s
Vector 77 Occ=0.000000D+00 E= 2.336154D-01
MO Center= -2.9D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.928985 8 C s 130 -10.787269 5 C s
159 -9.051756 6 C s 161 7.630720 6 C py
43 5.569304 2 C s 133 -4.693046 5 C pz
194 -3.708466 8 C s 160 3.456757 6 C px
200 3.254621 8 C py 126 2.596109 5 C s
Vector 78 Occ=0.000000D+00 E= 2.421003D-01
MO Center= -1.6D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.732399 4 C s 43 13.756846 2 C s
198 10.155673 8 C s 104 -8.360952 4 C pz
130 -8.070638 5 C s 132 7.037410 5 C py
133 6.192459 5 C pz 334 -4.556432 15 H s
343 3.817922 16 H s 344 3.775890 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453538D-01
MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.468946 2 C s 101 -11.613432 4 C s
159 5.375219 6 C s 39 5.194324 2 C s
285 5.130911 11 N s 198 -4.791399 8 C s
14 -4.641575 1 O s 194 -4.573834 8 C s
46 -3.127276 2 C pz 227 2.888952 9 O s
Vector 80 Occ=0.000000D+00 E= 2.548756D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.485565 8 C s 43 -12.011209 2 C s
161 8.304868 6 C py 285 -5.476959 11 N s
101 4.717538 4 C s 103 4.707145 4 C py
133 -4.489368 5 C pz 131 -4.010744 5 C px
104 3.791164 4 C pz 160 3.676693 6 C px
Vector 81 Occ=0.000000D+00 E= 2.622774D-01
MO Center= 9.4D-02, 1.0D+00, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.984753 2 C s 101 -14.478026 4 C s
130 -10.425762 5 C s 131 9.922057 5 C px
104 -9.349909 4 C pz 46 -7.686851 2 C pz
344 -6.562818 16 H s 102 6.329953 4 C px
14 -5.933171 1 O s 44 5.841518 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654213D-01
MO Center= 2.8D-01, 4.0D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.207798 6 C s 130 14.118726 5 C s
101 -12.687547 4 C s 198 -10.871196 8 C s
285 -9.288348 11 N s 103 7.626502 4 C py
126 -5.425038 5 C s 132 -5.390118 5 C py
178 -5.025459 7 H s 43 4.987890 2 C s
Vector 83 Occ=0.000000D+00 E= 2.728493D-01
MO Center= 9.2D-01, -7.4D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.731932 6 C s 285 -10.016678 11 N s
101 -9.186278 4 C s 178 -6.129060 7 H s
131 -6.069177 5 C px 130 5.879523 5 C s
160 5.871446 6 C px 198 4.664682 8 C s
133 -4.147978 5 C pz 161 3.873858 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826691D-01
MO Center= 2.9D-01, -6.8D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.684733 4 C s 159 -25.587428 6 C s
43 -19.323135 2 C s 198 16.420642 8 C s
130 -11.464095 5 C s 162 9.154438 6 C pz
104 8.842643 4 C pz 161 8.786395 6 C py
285 6.962102 11 N s 131 6.326431 5 C px
Vector 85 Occ=0.000000D+00 E= 2.906205D-01
MO Center= 3.4D-01, -2.5D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.552883 8 C s 159 -23.491376 6 C s
130 -18.871820 5 C s 101 18.388499 4 C s
285 13.994864 11 N s 162 12.232355 6 C pz
160 -10.270126 6 C px 43 -8.322574 2 C s
161 7.958137 6 C py 178 -7.658315 7 H s
Vector 86 Occ=0.000000D+00 E= 2.947068D-01
MO Center= -3.4D-01, 8.8D-02, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.394058 4 C s 159 -34.621685 6 C s
198 22.674023 8 C s 130 -18.403960 5 C s
43 -12.375933 2 C s 285 6.918607 11 N s
131 6.840280 5 C px 200 6.322262 8 C py
102 5.632781 4 C px 104 4.614690 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011883D-01
MO Center= -2.4D-01, -4.3D-01, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.044708 4 C s 43 -13.187875 2 C s
160 -8.028351 6 C px 103 7.519865 4 C py
285 7.203812 11 N s 198 -6.222171 8 C s
324 6.052992 14 H s 132 -5.825290 5 C py
159 -5.679910 6 C s 162 5.329221 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077439D-01
MO Center= 4.0D-01, -1.0D+00, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.798891 11 N s 198 -4.851305 8 C s
200 -4.292604 8 C py 131 -4.237484 5 C px
353 -3.867895 17 H s 103 -3.211570 4 C py
363 -3.121212 18 H s 101 -3.078473 4 C s
159 2.960644 6 C s 43 2.707332 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112373D-01
MO Center= -2.5D-01, -6.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.057954 4 C s 159 -12.036855 6 C s
198 11.180313 8 C s 160 6.652634 6 C px
285 -6.334409 11 N s 43 -6.248994 2 C s
161 6.084896 6 C py 103 -5.802908 4 C py
130 -5.293314 5 C s 303 5.024167 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158832D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.956059 4 C s 159 -8.981524 6 C s
43 -8.605100 2 C s 160 7.022469 6 C px
198 4.697211 8 C s 130 -4.489376 5 C s
14 3.797030 1 O s 324 -3.745559 14 H s
39 -3.627703 2 C s 304 3.583873 12 H s
Vector 91 Occ=0.000000D+00 E= 3.229105D-01
MO Center= -2.7D-01, -3.2D-01, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.062491 4 C s 162 8.410795 6 C pz
198 -7.613221 8 C s 159 -6.841818 6 C s
43 -6.440481 2 C s 161 -4.481650 6 C py
324 -4.496211 14 H s 178 -4.189877 7 H s
256 3.970697 10 O s 103 -3.885711 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285504D-01
MO Center= -3.3D-01, 2.4D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.529057 4 C s 43 -24.289098 2 C s
159 -14.983183 6 C s 162 9.495026 6 C pz
160 -8.301735 6 C px 198 7.344097 8 C s
303 6.999285 12 H s 131 6.102910 5 C px
104 5.319620 4 C pz 14 -4.511054 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319184D-01
MO Center= -7.1D-02, 1.0D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.979692 4 C s 43 -10.197383 2 C s
162 -6.658671 6 C pz 178 5.655001 7 H s
130 5.280494 5 C s 256 -5.061248 10 O s
159 -4.658512 6 C s 103 -4.603220 4 C py
39 -4.532427 2 C s 160 4.036444 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410688D-01
MO Center= -8.0D-01, -5.9D-01, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.597526 8 C s 43 -8.857006 2 C s
161 8.597516 6 C py 103 8.483680 4 C py
314 -6.751486 13 H s 102 -6.648161 4 C px
160 -4.292163 6 C px 201 4.242328 8 C pz
130 -4.151920 5 C s 131 -4.085987 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422547D-01
MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.572092 4 C s 159 -18.240515 6 C s
198 16.786696 8 C s 130 -9.241751 5 C s
160 8.100661 6 C px 285 -7.135935 11 N s
161 4.887138 6 C py 102 4.628217 4 C px
256 -4.061319 10 O s 162 3.460626 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565419D-01
MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.304632 11 N s 43 7.799420 2 C s
178 6.141652 7 H s 162 -5.769665 6 C pz
101 5.617648 4 C s 46 -5.447483 2 C pz
102 5.223527 4 C px 131 5.237531 5 C px
160 -4.984004 6 C px 159 -4.619537 6 C s
Vector 97 Occ=0.000000D+00 E= 3.656080D-01
MO Center= -8.9D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.008343 2 C s 101 -12.941740 4 C s
285 12.968066 11 N s 130 -6.060093 5 C s
160 -5.345817 6 C px 104 -5.169680 4 C pz
103 4.288807 4 C py 303 3.696469 12 H s
353 -3.460746 17 H s 72 -3.236032 3 O s
Vector 98 Occ=0.000000D+00 E= 3.774085D-01
MO Center= -6.4D-02, 8.3D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.372060 5 C s 198 -26.282429 8 C s
159 23.533865 6 C s 43 -17.956513 2 C s
101 16.378212 4 C s 161 -9.356980 6 C py
285 -8.270734 11 N s 178 -6.690895 7 H s
177 -6.415221 7 H s 46 6.365844 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.839830D-01
MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.619755 2 C s 130 -13.828642 5 C s
159 -12.130259 6 C s 198 7.388326 8 C s
72 -7.088735 3 O s 102 5.569033 4 C px
46 -5.011842 2 C pz 131 4.969458 5 C px
285 -4.835075 11 N s 324 4.445967 14 H s
Vector 100 Occ=0.000000D+00 E= 3.932878D-01
MO Center= 6.4D-01, -6.2D-01, -8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.419213 4 C s 159 -25.933583 6 C s
256 14.698474 10 O s 198 -13.689074 8 C s
131 12.757157 5 C px 102 10.637401 4 C px
285 10.216951 11 N s 162 9.285030 6 C pz
132 -8.252107 5 C py 130 -7.834626 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031231D-01
MO Center= -5.2D-01, -6.7D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.084463 4 C s 159 -17.044149 6 C s
285 10.525495 11 N s 130 -10.217246 5 C s
162 8.763203 6 C pz 256 8.115129 10 O s
43 -7.251702 2 C s 132 -6.876585 5 C py
131 6.423745 5 C px 103 5.753059 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140674D-01
MO Center= -6.1D-03, -2.9D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.305199 4 C s 159 -21.539077 6 C s
198 -15.597388 8 C s 285 14.471358 11 N s
131 11.570316 5 C px 102 10.225656 4 C px
14 -9.198380 1 O s 43 9.199321 2 C s
161 -8.913281 6 C py 130 -7.046091 5 C s
Vector 103 Occ=0.000000D+00 E= 4.215706D-01
MO Center= -4.5D-01, -1.7D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.097348 2 C s 101 -22.792505 4 C s
14 -14.673011 1 O s 303 8.742700 12 H s
159 7.784749 6 C s 39 7.532237 2 C s
227 -5.088277 9 O s 285 -4.504226 11 N s
45 -4.381689 2 C py 46 -3.932452 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350260D-01
MO Center= -2.0D-01, 2.6D-01, 6.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.957986 4 C s 159 -11.491290 6 C s
14 -5.947257 1 O s 102 4.974367 4 C px
130 -4.807717 5 C s 126 -4.675457 5 C s
132 -4.588653 5 C py 285 4.541578 11 N s
131 4.499839 5 C px 256 -3.055456 10 O s
Vector 105 Occ=0.000000D+00 E= 4.499028D-01
MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.914904 4 C s 285 8.325640 11 N s
256 -5.871482 10 O s 198 5.072030 8 C s
162 5.032865 6 C pz 39 4.838508 2 C s
159 -4.723850 6 C s 160 -4.719717 6 C px
303 -4.468671 12 H s 43 -4.420221 2 C s
Vector 106 Occ=0.000000D+00 E= 4.651449D-01
MO Center= -5.2D-01, 4.5D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.845923 2 C s 14 -8.087716 1 O s
198 -8.033651 8 C s 285 -6.627807 11 N s
39 6.077632 2 C s 103 5.796872 4 C py
227 5.560661 9 O s 132 -5.323877 5 C py
101 -5.012296 4 C s 160 4.731347 6 C px
Vector 107 Occ=0.000000D+00 E= 4.704029D-01
MO Center= -1.7D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.924377 8 C s 159 -23.016541 6 C s
130 -20.646008 5 C s 101 12.361980 4 C s
97 10.437861 4 C s 200 8.267541 8 C py
161 7.593602 6 C py 227 -6.657104 9 O s
194 5.641626 8 C s 43 5.411771 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762904D-01
MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.014983 8 C s 256 -5.904578 10 O s
194 5.521073 8 C s 126 4.751794 5 C s
155 4.730186 6 C s 200 3.808868 8 C py
161 3.671211 6 C py 227 -3.605041 9 O s
353 3.415008 17 H s 285 -3.379946 11 N s
Vector 109 Occ=0.000000D+00 E= 4.957250D-01
MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.610833 3 O s 39 -5.591010 2 C s
43 -5.469576 2 C s 155 4.461090 6 C s
133 -4.389088 5 C pz 103 4.346343 4 C py
101 -4.253601 4 C s 41 -3.436850 2 C py
194 -3.440559 8 C s 344 -3.301742 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044092D-01
MO Center= -1.6D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.923516 2 C s 155 9.114026 6 C s
194 -7.057092 8 C s 133 -5.801144 5 C pz
39 5.521901 2 C s 14 -5.097970 1 O s
344 -4.332295 16 H s 72 -4.004543 3 O s
131 3.710299 5 C px 159 -3.519205 6 C s
center of mass
--------------
x = -0.04439518 y = -0.02301996 z = 0.03818799
moments of inertia (a.u.)
------------------
1480.113849272365 515.109891042349 420.454866995107
515.109891042349 1521.882854723755 -315.668130174395
420.454866995107 -315.668130174395 2187.200389830698
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.099928 -0.216670 -0.216670 2.533268
1 0 1 0 0.112307 -0.564479 -0.564479 1.241266
1 0 0 1 -1.015728 -0.145243 -0.145243 -0.725242
2 2 0 0 -40.069552 -326.498411 -326.498411 612.927270
2 1 1 0 3.654379 132.322791 132.322791 -260.991203
2 1 0 1 5.543856 108.846965 108.846965 -212.150074
2 0 2 0 -54.017860 -306.247805 -306.247805 558.477750
2 0 1 1 -6.554346 -78.447388 -78.447388 150.340429
2 0 0 2 -46.785994 -134.736084 -134.736084 222.686173
Line search:
step= 1.00 grad=-5.2D-07 hess= 8.0D-07 energy= -551.617631 mode=accept
new step= 1.00 predicted energy= -551.617631
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.71938057 0.13505179 1.45892727
2 C 6.0000 -1.51877523 1.24946497 0.74730834
3 O 8.0000 -1.64155091 2.33392754 1.24125773
4 C 6.0000 -1.07906753 1.05712862 -0.69520269
5 C 6.0000 0.44945038 1.00623309 -0.79404578
6 C 6.0000 1.12942562 -0.10169192 0.02588896
7 H 1.0000 0.87624364 0.02691851 1.07993802
8 C 6.0000 0.57190549 -1.46293909 -0.39719732
9 O 8.0000 -0.52753756 -1.84396950 -0.07704370
10 O 8.0000 1.36515223 -2.17882236 -1.17303309
11 N 7.0000 2.57205027 -0.07701333 -0.21832947
12 H 1.0000 -1.48260669 -0.65647003 0.93943757
13 H 1.0000 -1.43175088 1.92106314 -1.25216000
14 H 1.0000 -1.52413786 0.15989733 -1.12062161
15 H 1.0000 0.85196505 1.95856660 -0.44414448
16 H 1.0000 0.73967306 0.89004065 -1.84057796
17 H 1.0000 2.19873361 -1.67154842 -1.24638869
18 H 1.0000 3.09579547 -0.33505025 0.60820414
19 H 1.0000 2.88118295 0.84385149 -0.50053691
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.1743943531
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5332684527 1.2412655609 -0.7252418925
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21147E-06
Largest S eigenvalue : 6.21147E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1122.1
Time prior to 1st pass: 1122.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176315920 -1.12D+03 5.06D-07 1.91D-08 1128.0
d= 0,ls=0.0,diis 2 -551.6176315959 -3.88D-09 4.69D-07 1.72D-08 1133.9
Total DFT energy = -551.617631595916
One electron energy = -1889.473706004964
Coulomb energy = 836.347844904387
Exchange-Corr. energy = -71.666164848436
Nuclear repulsion energy = 573.174394353096
Numeric. integr. density = 78.000035984010
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056989D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264129D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397493 10 O s 219 0.250673 9 O s
252 0.245334 10 O s 190 0.228651 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226693D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390494 1 O s 64 0.263186 3 O s
10 0.234752 1 O s 35 0.233336 2 C s
68 0.154651 3 O s
Vector 13 Occ=2.000000D+00 E=-1.175029D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403995 9 O s 248 -0.307527 10 O s
223 0.298169 9 O s 252 -0.200699 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138911D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395083 3 O s 6 -0.330084 1 O s
68 0.271086 3 O s 10 -0.214328 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053125D+00
MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419114 11 N s 281 0.227454 11 N s
151 0.223550 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240820D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304946 5 C s 93 0.265899 4 C s
277 -0.173904 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335368D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288446 6 C s 93 0.263399 4 C s
190 -0.162109 8 C s 277 0.162214 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588173D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298238 5 C s 190 -0.203980 8 C s
93 -0.167270 4 C s 35 -0.163529 2 C s
Vector 19 Occ=2.000000D+00 E=-7.217771D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.259140 10 O px 190 -0.191256 8 C s
245 0.174370 10 O px 253 0.164797 10 O px
155 0.155313 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957454D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285124 1 O py 35 0.250234 2 C s
4 0.191815 1 O py 12 0.175758 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435763D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155442 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231580D-01
MO Center= 1.4D+00, 4.7D-02, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167747 11 N pz 362 0.162792 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028146D-01
MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181527 11 N px 152 0.167688 6 C px
Vector 24 Occ=2.000000D+00 E=-5.915996D-01
MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177464 2 C s
Vector 25 Occ=2.000000D+00 E=-5.772497D-01
MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201634 9 O px 101 0.154723 4 C s
224 0.150504 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535286D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177133 10 O pz 191 0.173225 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423592D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.248563 4 C s 9 -0.185869 1 O pz
66 0.158238 3 O py 159 -0.155478 6 C s
43 -0.152623 2 C s
Vector 28 Occ=2.000000D+00 E=-5.318843D-01
MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225461 4 C s 159 -0.176161 6 C s
36 -0.162176 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221490D-01
MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171842 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939524D-01
MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.175923 5 C s 159 0.161175 6 C s
Vector 31 Occ=2.000000D+00 E=-4.793172D-01
MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.249345 6 C s 130 0.237049 5 C s
198 -0.215528 8 C s 250 0.177440 10 O py
Vector 32 Occ=2.000000D+00 E=-4.632571D-01
MO Center= 2.9D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172430 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484925D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221349 5 C px 94 0.210403 4 C px
127 -0.182561 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303145D-01
MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203744 1 O pz 13 0.164334 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.177795D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358482 4 C s 159 -0.336039 6 C s
222 -0.249360 9 O pz 251 0.228880 10 O pz
226 -0.224657 9 O pz 255 0.214962 10 O pz
130 -0.205346 5 C s 218 -0.166888 9 O pz
155 -0.154490 6 C s 247 0.152908 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998184D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.203783 11 N pz 284 0.197845 11 N pz
221 0.195545 9 O py 225 0.188712 9 O py
283 0.157476 11 N py 281 -0.153429 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882790D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286744 3 O px 7 0.260947 1 O px
11 0.255802 1 O px 69 -0.251362 3 O px
61 -0.191661 3 O px 3 0.175517 1 O px
Vector 38 Occ=2.000000D+00 E=-3.624794D-01
MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.222148 9 O py 225 0.219727 9 O py
281 0.185153 11 N s 155 0.169283 6 C s
280 -0.164256 11 N pz 284 -0.162126 11 N pz
279 -0.159827 11 N py 283 -0.160526 11 N py
217 0.151749 9 O py
Vector 39 Occ=2.000000D+00 E=-3.475836D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.445169 4 C s 67 -0.343426 3 O pz
71 -0.316596 3 O pz 159 -0.282068 6 C s
63 -0.233437 3 O pz 43 -0.198376 2 C s
Vector 40 Occ=0.000000D+00 E=-2.270971D-02
MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.854050 2 C s 159 1.746524 6 C s
160 1.382853 6 C px 364 -1.187699 18 H s
130 1.127228 5 C s 374 -1.047141 19 H s
198 0.868026 8 C s 344 -0.775061 16 H s
334 -0.704046 15 H s 101 -0.672816 4 C s
Vector 41 Occ=0.000000D+00 E=-3.275862D-03
MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.447573 4 C s 344 -2.287845 16 H s
198 2.220853 8 C s 314 -1.671048 13 H s
159 -1.393638 6 C s 364 1.221154 18 H s
178 1.127680 7 H s 133 -0.853622 5 C pz
161 0.846015 6 C py 103 0.600549 4 C py
Vector 42 Occ=0.000000D+00 E= 5.749581D-03
MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.489457 8 C s 334 2.348884 15 H s
161 1.792479 6 C py 130 -1.752486 5 C s
354 -1.441774 17 H s 131 -1.413160 5 C px
133 -1.412904 5 C pz 159 -1.385626 6 C s
43 -1.362501 2 C s 344 -1.314098 16 H s
Vector 43 Occ=0.000000D+00 E= 8.058662D-03
MO Center= 6.7D-01, 1.6D-01, -1.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.024260 8 C s 178 2.943189 7 H s
374 -1.910113 19 H s 43 -1.884582 2 C s
162 -1.642234 6 C pz 130 1.261939 5 C s
200 -1.211411 8 C py 324 1.101090 14 H s
314 0.977110 13 H s 159 0.949323 6 C s
Vector 44 Occ=0.000000D+00 E= 1.934748D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.136258 4 C s 354 2.082241 17 H s
314 -1.863214 13 H s 159 -1.211095 6 C s
198 -1.214033 8 C s 199 -0.999268 8 C px
103 0.800946 4 C py 324 -0.781775 14 H s
43 0.758851 2 C s 131 0.740743 5 C px
Vector 45 Occ=0.000000D+00 E= 3.238853D-02
MO Center= -4.6D-01, 7.6D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.194005 6 C s 101 -6.723416 4 C s
130 5.622426 5 C s 198 -5.644443 8 C s
324 3.874877 14 H s 314 -3.053160 13 H s
103 2.991105 4 C py 344 -2.940053 16 H s
374 2.321007 19 H s 131 -2.221446 5 C px
Vector 46 Occ=0.000000D+00 E= 3.326347D-02
MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.540061 4 C s 159 -4.999495 6 C s
178 4.070600 7 H s 160 3.530387 6 C px
344 3.042172 16 H s 314 -2.597804 13 H s
364 -2.138644 18 H s 133 2.110036 5 C pz
43 -1.924989 2 C s 130 -1.817467 5 C s
Vector 47 Occ=0.000000D+00 E= 3.627294D-02
MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.763107 4 C s 198 -5.426232 8 C s
43 -3.833352 2 C s 314 3.434854 13 H s
334 3.290509 15 H s 324 -2.727145 14 H s
344 -2.638784 16 H s 130 2.568997 5 C s
103 -2.520397 4 C py 354 2.356562 17 H s
Vector 48 Occ=0.000000D+00 E= 4.710507D-02
MO Center= -1.1D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.559579 2 C s 198 6.196050 8 C s
130 -5.458488 5 C s 101 -5.041154 4 C s
334 4.665922 15 H s 324 4.527625 14 H s
103 3.164822 4 C py 304 -3.097154 12 H s
344 -3.047934 16 H s 161 2.866776 6 C py
Vector 49 Occ=0.000000D+00 E= 4.951631D-02
MO Center= -6.6D-01, 5.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.916960 4 C s 178 -4.218400 7 H s
131 3.239247 5 C px 344 -3.188197 16 H s
162 3.150422 6 C pz 132 -3.039304 5 C py
334 2.849338 15 H s 102 1.952046 4 C px
133 -1.680955 5 C pz 200 -1.587151 8 C py
Vector 50 Occ=0.000000D+00 E= 5.495288D-02
MO Center= -2.5D-01, 5.4D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.470888 2 C s 198 -3.669670 8 C s
285 3.387830 11 N s 334 3.160732 15 H s
160 -2.910591 6 C px 178 -2.684906 7 H s
200 -2.395092 8 C py 131 2.335875 5 C px
324 2.235256 14 H s 132 -2.217434 5 C py
Vector 51 Occ=0.000000D+00 E= 6.714390D-02
MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.464819 8 C s 43 -5.657009 2 C s
178 -4.478001 7 H s 159 -3.826756 6 C s
101 3.662862 4 C s 314 -3.534028 13 H s
161 3.466643 6 C py 130 -3.426333 5 C s
334 3.191784 15 H s 364 3.139433 18 H s
Vector 52 Occ=0.000000D+00 E= 7.889270D-02
MO Center= 6.7D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.528713 11 N s 101 -5.323552 4 C s
131 -3.961271 5 C px 160 -3.484927 6 C px
178 3.044641 7 H s 198 -2.860943 8 C s
324 -2.823903 14 H s 374 2.095744 19 H s
200 -2.009741 8 C py 130 -1.935993 5 C s
Vector 53 Occ=0.000000D+00 E= 8.278806D-02
MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.100643 4 C s 43 -11.120831 2 C s
130 4.110707 5 C s 46 3.549789 2 C pz
104 3.321331 4 C pz 162 3.263845 6 C pz
200 -3.197990 8 C py 160 -3.180007 6 C px
45 3.131511 2 C py 285 2.684824 11 N s
Vector 54 Occ=0.000000D+00 E= 9.082222D-02
MO Center= 6.8D-02, -1.5D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.597480 4 C s 159 -8.350503 6 C s
43 -7.713079 2 C s 160 -7.482171 6 C px
285 6.322941 11 N s 324 3.927778 14 H s
178 3.846270 7 H s 130 -2.968227 5 C s
198 -2.922984 8 C s 314 -2.759585 13 H s
Vector 55 Occ=0.000000D+00 E= 9.476570D-02
MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.976529 8 C s 43 9.201896 2 C s
130 -8.193178 5 C s 161 7.916278 6 C py
101 -6.793264 4 C s 104 -5.390358 4 C pz
200 3.716563 8 C py 159 -3.487318 6 C s
199 3.133567 8 C px 324 -2.832029 14 H s
Vector 56 Occ=0.000000D+00 E= 9.943873D-02
MO Center= -4.9D-02, 2.7D-01, 2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.571163 6 C s 101 6.421818 4 C s
43 4.280153 2 C s 130 -3.883279 5 C s
161 -3.685596 6 C py 102 3.126031 4 C px
131 3.140297 5 C px 200 2.771107 8 C py
72 -2.689181 3 O s 44 1.760096 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041269D-01
MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.584820 4 C s 159 -9.553819 6 C s
131 8.144597 5 C px 162 5.524555 6 C pz
102 4.588629 4 C px 43 -3.782875 2 C s
201 -3.652076 8 C pz 161 -3.600417 6 C py
46 3.138748 2 C pz 178 -2.549747 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096778D-01
MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.175111 6 C s 130 15.480651 5 C s
198 -14.282860 8 C s 101 -11.451535 4 C s
160 7.926967 6 C px 285 -7.246789 11 N s
162 -5.493579 6 C pz 199 -5.065233 8 C px
102 -4.683361 4 C px 200 -4.228584 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184719D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.071565 8 C s 43 10.770209 2 C s
161 4.512363 6 C py 314 -4.222355 13 H s
101 -4.019079 4 C s 132 3.922269 5 C py
133 -3.674416 5 C pz 334 -3.667312 15 H s
344 -3.632059 16 H s 200 3.249793 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235461D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.088141 4 C s 159 -15.926074 6 C s
131 8.669536 5 C px 178 7.568783 7 H s
130 -7.003899 5 C s 43 -4.876650 2 C s
162 -3.524231 6 C pz 102 3.414572 4 C px
304 2.563062 12 H s 133 2.465524 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304267D-01
MO Center= 5.6D-01, 3.7D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.395989 8 C s 43 17.166814 2 C s
104 -8.568212 4 C pz 161 -8.135566 6 C py
159 7.598966 6 C s 131 7.078895 5 C px
101 -5.890722 4 C s 178 -5.724814 7 H s
130 5.299879 5 C s 133 5.006959 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354798D-01
MO Center= -6.4D-01, 9.1D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.938433 8 C s 130 -7.909316 5 C s
178 6.556373 7 H s 101 -5.569050 4 C s
132 5.557448 5 C py 159 -5.305852 6 C s
161 5.243619 6 C py 334 -4.770381 15 H s
43 4.430386 2 C s 102 4.201512 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398621D-01
MO Center= 6.3D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.544113 8 C s 159 24.974158 6 C s
130 19.092703 5 C s 101 -17.451797 4 C s
161 -10.898320 6 C py 162 -9.359617 6 C pz
131 -8.318359 5 C px 285 -7.183687 11 N s
133 6.826749 5 C pz 199 -6.819776 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438626D-01
MO Center= 4.1D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.450526 8 C s 101 21.270413 4 C s
159 -18.328826 6 C s 43 -16.432534 2 C s
130 -11.447028 5 C s 161 7.949041 6 C py
46 6.624800 2 C pz 200 6.592528 8 C py
104 5.466876 4 C pz 344 5.306053 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476624D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.434272 14 H s 103 8.130030 4 C py
101 -7.790008 4 C s 130 -5.685168 5 C s
314 -4.605412 13 H s 43 4.168766 2 C s
199 4.071827 8 C px 344 3.922907 16 H s
162 -3.407445 6 C pz 133 3.193187 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.511539D-01
MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.222842 4 C s 178 -7.976227 7 H s
43 -7.748197 2 C s 162 7.660582 6 C pz
132 -6.591592 5 C py 103 6.268465 4 C py
160 6.119622 6 C px 285 -5.570855 11 N s
133 -5.102201 5 C pz 314 -4.880663 13 H s
Vector 67 Occ=0.000000D+00 E= 1.617216D-01
MO Center= 2.8D-03, 2.2D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.186494 4 C s 198 8.444672 8 C s
344 7.744407 16 H s 324 -7.049603 14 H s
132 6.933597 5 C py 159 -6.028626 6 C s
133 5.359481 5 C pz 334 -5.087116 15 H s
160 5.029646 6 C px 43 -4.079239 2 C s
Vector 68 Occ=0.000000D+00 E= 1.654041D-01
MO Center= -1.8D-01, 4.1D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.782928 2 C s 198 -15.637521 8 C s
102 12.524563 4 C px 161 -9.310044 6 C py
159 -8.822881 6 C s 160 8.672907 6 C px
131 7.477289 5 C px 46 -7.023656 2 C pz
133 5.998639 5 C pz 130 -5.607951 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682096D-01
MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.595145 4 C s 159 -18.282744 6 C s
43 -15.924892 2 C s 131 7.505861 5 C px
161 -5.906999 6 C py 102 5.664765 4 C px
198 -5.547090 8 C s 104 4.895154 4 C pz
133 4.282052 5 C pz 46 3.749143 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741763D-01
MO Center= 2.0D-01, 8.4D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.608873 2 C s 130 -23.957920 5 C s
159 -20.915205 6 C s 198 15.023896 8 C s
131 8.992059 5 C px 102 8.418973 4 C px
334 6.883441 15 H s 132 -6.258257 5 C py
324 5.453191 14 H s 103 5.366658 4 C py
Vector 71 Occ=0.000000D+00 E= 1.813718D-01
MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.966203 4 C s 43 -19.101800 2 C s
159 -14.423449 6 C s 132 -9.591758 5 C py
104 8.063062 4 C pz 103 7.146165 4 C py
131 6.183629 5 C px 162 5.981864 6 C pz
334 4.936587 15 H s 161 4.465934 6 C py
Vector 72 Occ=0.000000D+00 E= 1.984883D-01
MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.082961 4 C s 159 -24.536350 6 C s
131 13.708718 5 C px 130 -11.171035 5 C s
102 9.461839 4 C px 198 6.389955 8 C s
178 6.098324 7 H s 133 3.858073 5 C pz
334 -3.737490 15 H s 132 -3.001844 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028379D-01
MO Center= 1.2D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.397903 4 C s 159 -33.011877 6 C s
198 20.049794 8 C s 130 -18.135301 5 C s
131 15.346524 5 C px 162 12.224866 6 C pz
43 -9.383714 2 C s 102 8.921165 4 C px
285 6.927886 11 N s 178 -6.604252 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130290D-01
MO Center= 1.0D+00, 2.3D-03, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.859089 4 C s 43 -28.154686 2 C s
198 -27.466608 8 C s 130 12.373980 5 C s
132 -10.361757 5 C py 161 -10.264231 6 C py
285 9.080411 11 N s 162 8.736141 6 C pz
104 8.513374 4 C pz 131 8.162274 5 C px
Vector 75 Occ=0.000000D+00 E= 2.186705D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.553304 8 C s 101 14.068639 4 C s
285 -9.022659 11 N s 160 7.423859 6 C px
162 7.447530 6 C pz 43 -7.312486 2 C s
178 -7.264599 7 H s 155 6.283797 6 C s
200 5.043629 8 C py 159 -4.572617 6 C s
Vector 76 Occ=0.000000D+00 E= 2.264773D-01
MO Center= 3.3D-01, 8.8D-02, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.784700 2 C s 161 -6.431468 6 C py
159 -6.346871 6 C s 198 -6.016702 8 C s
101 5.885641 4 C s 131 4.285185 5 C px
162 -4.239473 6 C pz 102 4.124616 4 C px
14 -4.029324 1 O s 130 -3.981133 5 C s
Vector 77 Occ=0.000000D+00 E= 2.336141D-01
MO Center= -2.9D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.929750 8 C s 130 -10.787573 5 C s
159 -9.051441 6 C s 161 7.631222 6 C py
43 5.569497 2 C s 133 -4.692908 5 C pz
194 -3.708651 8 C s 160 3.456714 6 C px
200 3.254753 8 C py 126 2.596176 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420990D-01
MO Center= -1.6D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.733080 4 C s 43 13.758235 2 C s
198 10.154852 8 C s 104 -8.361333 4 C pz
130 -8.070534 5 C s 132 7.037340 5 C py
133 6.192640 5 C pz 334 -4.556488 15 H s
343 3.817940 16 H s 344 3.775808 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453530D-01
MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.468956 2 C s 101 -11.614033 4 C s
159 5.375665 6 C s 39 5.194265 2 C s
285 5.130823 11 N s 198 -4.791412 8 C s
14 -4.641533 1 O s 194 -4.573823 8 C s
46 -3.127300 2 C pz 227 2.888988 9 O s
Vector 80 Occ=0.000000D+00 E= 2.548742D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.485607 8 C s 43 -12.010251 2 C s
161 8.304894 6 C py 285 -5.476880 11 N s
101 4.717095 4 C s 103 4.707311 4 C py
133 -4.489357 5 C pz 131 -4.010465 5 C px
104 3.790826 4 C pz 160 3.676603 6 C px
Vector 81 Occ=0.000000D+00 E= 2.622763D-01
MO Center= 9.4D-02, 1.0D+00, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.984615 2 C s 101 -14.476939 4 C s
130 -10.426097 5 C s 131 9.922380 5 C px
104 -9.349713 4 C pz 46 -7.686843 2 C pz
344 -6.562882 16 H s 102 6.330169 4 C px
14 -5.933183 1 O s 44 5.841567 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654205D-01
MO Center= 2.8D-01, 4.0D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.208240 6 C s 130 14.118890 5 C s
101 -12.688023 4 C s 198 -10.871327 8 C s
285 -9.288416 11 N s 103 7.626537 4 C py
126 -5.425080 5 C s 132 -5.390171 5 C py
178 -5.025673 7 H s 43 4.988296 2 C s
Vector 83 Occ=0.000000D+00 E= 2.728490D-01
MO Center= 9.2D-01, -7.4D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.731553 6 C s 285 -10.016558 11 N s
101 -9.185935 4 C s 178 -6.129052 7 H s
131 -6.069034 5 C px 130 5.879255 5 C s
160 5.871403 6 C px 198 4.664945 8 C s
133 -4.148008 5 C pz 161 3.873988 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826690D-01
MO Center= 2.9D-01, -6.8D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.684120 4 C s 159 -25.586741 6 C s
43 -19.322959 2 C s 198 16.420085 8 C s
130 -11.463618 5 C s 162 9.154197 6 C pz
104 8.842531 4 C pz 161 8.786113 6 C py
285 6.961979 11 N s 131 6.326275 5 C px
Vector 85 Occ=0.000000D+00 E= 2.906200D-01
MO Center= 3.4D-01, -2.5D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.555099 8 C s 159 -23.494638 6 C s
130 -18.873423 5 C s 101 18.392708 4 C s
285 13.995415 11 N s 162 12.232665 6 C pz
160 -10.269892 6 C px 43 -8.324292 2 C s
161 7.958652 6 C py 178 -7.658093 7 H s
Vector 86 Occ=0.000000D+00 E= 2.947064D-01
MO Center= -3.4D-01, 8.8D-02, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.393139 4 C s 159 -34.619572 6 C s
198 22.670721 8 C s 130 -18.401902 5 C s
43 -12.376117 2 C s 285 6.917581 11 N s
131 6.840212 5 C px 200 6.321497 8 C py
102 5.632677 4 C px 104 4.614654 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011874D-01
MO Center= -2.4D-01, -4.3D-01, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.043976 4 C s 43 -13.187889 2 C s
160 -8.028918 6 C px 103 7.519806 4 C py
285 7.203862 11 N s 198 -6.222591 8 C s
324 6.053023 14 H s 132 -5.825231 5 C py
159 -5.679258 6 C s 162 5.329559 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077437D-01
MO Center= 4.0D-01, -1.0D+00, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.799144 11 N s 198 -4.851500 8 C s
200 -4.292668 8 C py 131 -4.237172 5 C px
353 -3.867867 17 H s 103 -3.211593 4 C py
363 -3.121188 18 H s 101 -3.077550 4 C s
159 2.960140 6 C s 43 2.707112 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112368D-01
MO Center= -2.5D-01, -6.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.060140 4 C s 159 -12.038305 6 C s
198 11.180975 8 C s 160 6.652754 6 C px
285 -6.333965 11 N s 43 -6.250061 2 C s
161 6.084951 6 C py 103 -5.802947 4 C py
130 -5.293908 5 C s 303 5.024250 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158829D-01
MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.957656 4 C s 159 -8.981796 6 C s
43 -8.605833 2 C s 160 7.021817 6 C px
198 4.696356 8 C s 130 -4.489042 5 C s
14 3.797237 1 O s 324 -3.745804 14 H s
39 -3.627902 2 C s 304 3.583975 12 H s
Vector 91 Occ=0.000000D+00 E= 3.229106D-01
MO Center= -2.7D-01, -3.2D-01, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.060253 4 C s 162 8.411129 6 C pz
198 -7.613434 8 C s 159 -6.840369 6 C s
43 -6.439686 2 C s 161 -4.481494 6 C py
324 -4.495991 14 H s 178 -4.190298 7 H s
256 3.970926 10 O s 103 -3.885447 4 C py
Vector 92 Occ=0.000000D+00 E= 3.285501D-01
MO Center= -3.3D-01, 2.4D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.529776 4 C s 43 -24.289243 2 C s
159 -14.982965 6 C s 162 9.494123 6 C pz
160 -8.301767 6 C px 198 7.343444 8 C s
303 6.999086 12 H s 131 6.103166 5 C px
104 5.319763 4 C pz 14 -4.510981 1 O s
Vector 93 Occ=0.000000D+00 E= 3.319185D-01
MO Center= -7.2D-02, 1.0D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.976395 4 C s 43 -10.195097 2 C s
162 -6.659210 6 C pz 178 5.654855 7 H s
130 5.281234 5 C s 256 -5.061456 10 O s
159 -4.656455 6 C s 103 -4.603448 4 C py
39 -4.532898 2 C s 160 4.037251 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410679D-01
MO Center= -8.0D-01, -5.9D-01, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.596511 8 C s 43 -8.856924 2 C s
161 8.597197 6 C py 103 8.483444 4 C py
314 -6.751350 13 H s 102 -6.648312 4 C px
160 -4.292742 6 C px 201 4.242366 8 C pz
130 -4.151447 5 C s 131 -4.086072 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422539D-01
MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.573140 4 C s 159 -18.240848 6 C s
198 16.787397 8 C s 130 -9.241657 5 C s
160 8.100278 6 C px 285 -7.135946 11 N s
161 4.887577 6 C py 102 4.627874 4 C px
256 -4.061276 10 O s 162 3.460811 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565421D-01
MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.304066 11 N s 43 7.799259 2 C s
178 6.141789 7 H s 162 -5.769903 6 C pz
101 5.617853 4 C s 46 -5.447421 2 C pz
102 5.223504 4 C px 131 5.237396 5 C px
160 -4.983681 6 C px 159 -4.619049 6 C s
Vector 97 Occ=0.000000D+00 E= 3.656071D-01
MO Center= -8.9D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.008825 2 C s 101 -12.941022 4 C s
285 12.968283 11 N s 130 -6.060372 5 C s
160 -5.345878 6 C px 104 -5.169745 4 C pz
103 4.288900 4 C py 303 3.696571 12 H s
353 -3.460725 17 H s 72 -3.236204 3 O s
Vector 98 Occ=0.000000D+00 E= 3.774083D-01
MO Center= -6.4D-02, 8.3D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.372634 5 C s 198 -26.282914 8 C s
159 23.534323 6 C s 43 -17.957613 2 C s
101 16.378456 4 C s 161 -9.356992 6 C py
285 -8.270427 11 N s 178 -6.690904 7 H s
177 -6.415271 7 H s 46 6.366131 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.839830D-01
MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.618583 2 C s 130 -13.826999 5 C s
159 -12.129218 6 C s 198 7.386984 8 C s
72 -7.088708 3 O s 102 5.568837 4 C px
46 -5.011436 2 C pz 131 4.969408 5 C px
285 -4.835333 11 N s 324 4.445827 14 H s
Vector 100 Occ=0.000000D+00 E= 3.932874D-01
MO Center= 6.4D-01, -6.2D-01, -8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.418976 4 C s 159 -25.933522 6 C s
256 14.698258 10 O s 198 -13.688967 8 C s
131 12.757129 5 C px 102 10.637356 4 C px
285 10.217084 11 N s 162 9.284839 6 C pz
132 -8.251959 5 C py 130 -7.834663 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031226D-01
MO Center= -5.2D-01, -6.7D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.084631 4 C s 159 -17.044739 6 C s
285 10.525440 11 N s 130 -10.217826 5 C s
162 8.763414 6 C pz 256 8.115391 10 O s
43 -7.251646 2 C s 132 -6.876642 5 C py
131 6.423873 5 C px 103 5.753084 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140666D-01
MO Center= -6.2D-03, -2.9D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.304019 4 C s 159 -21.538553 6 C s
198 -15.597332 8 C s 285 14.471156 11 N s
131 11.570161 5 C px 102 10.225624 4 C px
14 -9.198903 1 O s 43 9.200436 2 C s
161 -8.913312 6 C py 130 -7.046182 5 C s
Vector 103 Occ=0.000000D+00 E= 4.215694D-01
MO Center= -4.5D-01, -1.7D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.096818 2 C s 101 -22.794712 4 C s
14 -14.672366 1 O s 303 8.742477 12 H s
159 7.786379 6 C s 39 7.532104 2 C s
227 -5.088585 9 O s 285 -4.505208 11 N s
45 -4.381559 2 C py 46 -3.932244 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350248D-01
MO Center= -2.0D-01, 2.6D-01, 6.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.958448 4 C s 159 -11.491926 6 C s
14 -5.947708 1 O s 102 4.974732 4 C px
130 -4.808111 5 C s 126 -4.675536 5 C s
132 -4.588713 5 C py 285 4.541543 11 N s
131 4.500161 5 C px 256 -3.055356 10 O s
Vector 105 Occ=0.000000D+00 E= 4.499015D-01
MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.914700 4 C s 285 8.325583 11 N s
256 -5.871534 10 O s 198 5.072554 8 C s
162 5.032867 6 C pz 39 4.838588 2 C s
159 -4.724137 6 C s 160 -4.719698 6 C px
303 -4.468560 12 H s 43 -4.419794 2 C s
Vector 106 Occ=0.000000D+00 E= 4.651437D-01
MO Center= -5.2D-01, 4.5D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.846340 2 C s 14 -8.087717 1 O s
198 -8.033200 8 C s 285 -6.627952 11 N s
39 6.077543 2 C s 103 5.796965 4 C py
227 5.560579 9 O s 132 -5.323797 5 C py
101 -5.012397 4 C s 160 4.731390 6 C px
Vector 107 Occ=0.000000D+00 E= 4.704017D-01
MO Center= -1.7D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.925228 8 C s 159 -23.016564 6 C s
130 -20.646149 5 C s 101 12.361815 4 C s
97 10.437849 4 C s 200 8.267789 8 C py
161 7.593833 6 C py 227 -6.657383 9 O s
194 5.641866 8 C s 43 5.411784 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762899D-01
MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.013344 8 C s 256 -5.904560 10 O s
194 5.520892 8 C s 126 4.751734 5 C s
155 4.730219 6 C s 200 3.808475 8 C py
161 3.670797 6 C py 227 -3.604787 9 O s
353 3.414963 17 H s 285 -3.379510 11 N s
Vector 109 Occ=0.000000D+00 E= 4.957245D-01
MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.610647 3 O s 39 -5.590666 2 C s
43 -5.468874 2 C s 155 4.461667 6 C s
133 -4.389210 5 C pz 103 4.346321 4 C py
101 -4.253342 4 C s 41 -3.436895 2 C py
194 -3.440748 8 C s 344 -3.301889 16 H s
Vector 110 Occ=0.000000D+00 E= 5.044084D-01
MO Center= -1.6D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.923764 2 C s 155 9.113698 6 C s
194 -7.056948 8 C s 133 -5.801019 5 C pz
39 5.522184 2 C s 14 -5.097925 1 O s
344 -4.332205 16 H s 72 -4.004885 3 O s
131 3.710224 5 C px 159 -3.519050 6 C s
center of mass
--------------
x = -0.04439518 y = -0.02301996 z = 0.03818799
moments of inertia (a.u.)
------------------
1480.113849272365 515.109891042349 420.454866995107
515.109891042349 1521.882854723755 -315.668130174395
420.454866995107 -315.668130174395 2187.200389830698
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.099947 -0.216661 -0.216661 2.533268
1 0 1 0 0.112388 -0.564439 -0.564439 1.241266
1 0 0 1 -1.015720 -0.145239 -0.145239 -0.725242
2 2 0 0 -40.069470 -326.498370 -326.498370 612.927270
2 1 1 0 3.654119 132.322661 132.322661 -260.991203
2 1 0 1 5.543816 108.846945 108.846945 -212.150074
2 0 2 0 -54.017293 -306.247521 -306.247521 558.477750
2 0 1 1 -6.554085 -78.447257 -78.447257 150.340429
2 0 0 2 -46.785886 -134.736030 -134.736030 222.686173
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.249158 0.255211 2.756973 -0.000055 0.000047 -0.000046
2 C -2.870069 2.361146 1.412208 -0.000016 -0.000110 -0.000021
3 O -3.102081 4.410484 2.345637 0.000050 0.000050 0.000033
4 C -2.039142 1.997683 -1.313743 -0.000024 0.000047 0.000032
5 C 0.849338 1.901505 -1.500529 -0.000082 -0.000028 0.000030
6 C 2.134305 -0.192170 0.048923 0.000107 0.000115 0.000034
7 H 1.655860 0.050869 2.040787 -0.000038 -0.000055 0.000004
8 C 1.080745 -2.764554 -0.750594 -0.000003 -0.000090 -0.000073
9 O -0.996901 -3.484597 -0.145591 0.000015 0.000055 -0.000047
10 O 2.579764 -4.117377 -2.216711 -0.000004 -0.000034 0.000116
11 N 4.860470 -0.145534 -0.412583 -0.000040 0.000028 0.000002
12 H -2.801720 -1.240548 1.775280 0.000040 -0.000003 0.000018
13 H -2.705617 3.630283 -2.366239 -0.000003 -0.000018 -0.000024
14 H -2.880203 0.302162 -2.117668 0.000035 -0.000023 0.000024
15 H 1.609980 3.701154 -0.839311 0.000055 -0.000019 -0.000016
16 H 1.397779 1.681933 -3.478188 -0.000034 0.000011 -0.000005
17 H 4.155004 -3.158768 -2.355333 -0.000003 0.000030 -0.000039
18 H 5.850205 -0.633153 1.149339 0.000005 -0.000001 -0.000003
19 H 5.444646 1.594648 -0.945878 -0.000005 -0.000002 -0.000020
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.35 |
----------------------------------------
| WALL | 0.01 | 11.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -551.61763160 -5.3D-07 0.00005 0.00002 0.00085 0.00323 1160.3
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33737 -0.00005
2 Stretch 1 12 0.97593 0.00000
3 Stretch 2 3 1.19796 0.00005
4 Stretch 2 4 1.52025 -0.00003
5 Stretch 4 5 1.53256 -0.00003
6 Stretch 4 13 1.08672 0.00000
7 Stretch 4 14 1.08816 -0.00001
8 Stretch 5 6 1.53693 -0.00003
9 Stretch 5 15 1.09151 -0.00000
10 Stretch 5 16 1.09223 -0.00001
11 Stretch 6 7 1.09163 0.00001
12 Stretch 6 8 1.53063 0.00005
13 Stretch 6 11 1.46336 -0.00004
14 Stretch 8 9 1.20684 -0.00004
15 Stretch 8 10 1.32047 -0.00005
16 Stretch 10 17 0.97855 0.00001
17 Stretch 11 18 1.01195 0.00000
18 Stretch 11 19 1.01153 -0.00000
19 Bend 1 2 3 121.30305 -0.00000
20 Bend 1 2 4 116.28605 0.00001
21 Bend 2 1 12 110.86704 0.00000
22 Bend 2 4 5 110.72419 0.00000
23 Bend 2 4 13 106.96906 0.00001
24 Bend 2 4 14 110.91468 0.00000
25 Bend 3 2 4 122.37171 -0.00001
26 Bend 4 5 6 115.51773 0.00001
27 Bend 4 5 15 108.55094 0.00001
28 Bend 4 5 16 109.28981 -0.00001
29 Bend 5 4 13 108.48338 -0.00001
30 Bend 5 4 14 110.81409 -0.00001
31 Bend 5 6 7 109.12201 -0.00000
32 Bend 5 6 8 109.41956 -0.00000
33 Bend 5 6 11 109.57042 -0.00000
34 Bend 6 5 15 107.14447 -0.00002
35 Bend 6 5 16 108.47694 0.00001
36 Bend 6 8 9 122.63524 -0.00002
37 Bend 6 8 10 115.19758 0.00002
38 Bend 6 11 18 111.69189 0.00000
39 Bend 6 11 19 111.29634 0.00000
40 Bend 7 6 8 106.69012 -0.00001
41 Bend 7 6 11 112.81768 0.00001
42 Bend 8 6 11 109.14437 0.00000
43 Bend 8 10 17 105.94617 0.00000
44 Bend 9 8 10 122.13853 0.00000
45 Bend 13 4 14 108.80773 0.00000
46 Bend 15 5 16 107.57684 -0.00000
47 Bend 18 11 19 107.56780 0.00000
48 Torsion 1 2 4 5 -89.96840 -0.00001
49 Torsion 1 2 4 13 152.00758 -0.00000
50 Torsion 1 2 4 14 33.48827 -0.00001
51 Torsion 2 4 5 6 58.62205 -0.00000
52 Torsion 2 4 5 15 -61.69210 0.00000
53 Torsion 2 4 5 16 -178.75283 0.00000
54 Torsion 3 2 1 12 -173.64187 0.00002
55 Torsion 3 2 4 5 87.78054 -0.00001
56 Torsion 3 2 4 13 -30.24349 -0.00001
57 Torsion 3 2 4 14 -148.76279 -0.00002
58 Torsion 4 2 1 12 4.13300 0.00002
59 Torsion 4 5 6 7 -59.04123 0.00001
60 Torsion 4 5 6 8 57.35222 0.00000
61 Torsion 4 5 6 11 176.98115 0.00000
62 Torsion 5 6 8 9 -74.42577 0.00001
63 Torsion 5 6 8 10 103.66408 0.00002
64 Torsion 5 6 11 18 145.87093 0.00000
65 Torsion 5 6 11 19 25.62549 -0.00000
66 Torsion 6 5 4 13 175.71859 0.00000
67 Torsion 6 5 4 14 -64.89258 -0.00000
68 Torsion 6 8 10 17 4.32342 -0.00002
69 Torsion 7 6 5 15 62.03579 0.00002
70 Torsion 7 6 5 16 177.90287 0.00002
71 Torsion 7 6 8 9 43.49942 0.00001
72 Torsion 7 6 8 10 -138.41073 0.00001
73 Torsion 7 6 11 18 24.08475 -0.00000
74 Torsion 7 6 11 19 -96.16069 -0.00001
75 Torsion 8 6 5 15 178.42924 0.00001
76 Torsion 8 6 5 16 -65.70368 0.00001
77 Torsion 8 6 11 18 -94.33145 0.00000
78 Torsion 8 6 11 19 145.42311 -0.00000
79 Torsion 9 8 6 11 165.68352 0.00002
80 Torsion 9 8 10 17 -177.57626 -0.00002
81 Torsion 10 8 6 11 -16.22664 0.00002
82 Torsion 11 6 5 15 -61.94183 0.00001
83 Torsion 11 6 5 16 53.92525 0.00000
84 Torsion 13 4 5 15 55.40443 0.00001
85 Torsion 13 4 5 16 -61.65630 0.00001
86 Torsion 14 4 5 15 174.79326 0.00000
87 Torsion 14 4 5 16 57.73254 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20596E-06
Largest S eigenvalue : 6.20596E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1146.8
Time prior to 1st pass: 1146.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176131862 -1.12D+03 3.81D-05 1.04D-04 1152.7
d= 0,ls=0.0,diis 2 -551.6176312892 -1.81D-05 6.27D-06 3.82D-06 1158.6
d= 0,ls=0.0,diis 3 -551.6176322337 -9.44D-07 2.97D-06 7.63D-07 1164.6
Total DFT energy = -551.617632233747
One electron energy = -1889.444576239418
Coulomb energy = 836.332426267063
Exchange-Corr. energy = -71.666063768098
Nuclear repulsion energy = 573.160581506705
Numeric. integr. density = 78.000035858873
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056992D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264172D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397192 10 O s 219 0.251074 9 O s
252 0.245138 10 O s 190 0.228715 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226597D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390070 1 O s 64 0.263694 3 O s
10 0.234508 1 O s 35 0.233395 2 C s
68 0.155026 3 O s
Vector 13 Occ=2.000000D+00 E=-1.175131D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403762 9 O s 248 -0.307878 10 O s
223 0.298047 9 O s 252 -0.200965 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138889D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394790 3 O s 6 -0.330539 1 O s
68 0.270980 3 O s 10 -0.214620 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053178D+00
MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419109 11 N s 281 0.227522 11 N s
151 0.223566 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240821D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304948 5 C s 93 0.265798 4 C s
277 -0.173928 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335763D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288374 6 C s 93 0.263463 4 C s
190 -0.162186 8 C s 277 0.162179 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588325D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298224 5 C s 190 -0.204149 8 C s
93 -0.167388 4 C s 35 -0.163429 2 C s
Vector 19 Occ=2.000000D+00 E=-7.218148D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.258868 10 O px 190 -0.191185 8 C s
245 0.174185 10 O px 253 0.164598 10 O px
155 0.155356 6 C s
Vector 20 Occ=2.000000D+00 E=-6.956638D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284993 1 O py 35 0.250465 2 C s
4 0.191725 1 O py 12 0.175682 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435461D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155492 8 C s
Vector 22 Occ=2.000000D+00 E=-6.232109D-01
MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167462 11 N pz 362 0.162939 18 H s
Vector 23 Occ=2.000000D+00 E=-6.029078D-01
MO Center= 9.0D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181337 11 N px 152 0.167685 6 C px
Vector 24 Occ=2.000000D+00 E=-5.916079D-01
MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177867 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773115D-01
MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201861 9 O px 101 0.154494 4 C s
224 0.150662 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535443D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176898 10 O pz 191 0.173541 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423713D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.247470 4 C s 9 -0.185541 1 O pz
66 0.158641 3 O py 159 -0.154997 6 C s
43 -0.151550 2 C s
Vector 28 Occ=2.000000D+00 E=-5.319374D-01
MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.226202 4 C s 159 -0.176297 6 C s
36 -0.162391 2 C px
Vector 29 Occ=2.000000D+00 E=-5.220982D-01
MO Center= -2.9D-01, 5.5D-01, 5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171681 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939897D-01
MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.174897 5 C s 159 0.159812 6 C s
Vector 31 Occ=2.000000D+00 E=-4.792826D-01
MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.250232 6 C s 130 0.238231 5 C s
198 -0.216821 8 C s 250 0.177330 10 O py
Vector 32 Occ=2.000000D+00 E=-4.633509D-01
MO Center= 2.7D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172356 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484671D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221285 5 C px 94 0.210373 4 C px
127 -0.182664 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302938D-01
MO Center= -7.6D-01, 6.8D-01, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203973 1 O pz 13 0.164517 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.178473D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358803 4 C s 159 -0.336647 6 C s
222 -0.248887 9 O pz 251 0.228528 10 O pz
226 -0.224240 9 O pz 255 0.214640 10 O pz
130 -0.206571 5 C s 218 -0.166572 9 O pz
155 -0.154595 6 C s 247 0.152672 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998042D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.204030 11 N pz 284 0.198073 11 N pz
221 0.195777 9 O py 225 0.188914 9 O py
283 0.156686 11 N py 281 -0.153508 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882679D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286582 3 O px 7 0.261057 1 O px
11 0.255944 1 O px 69 -0.251212 3 O px
61 -0.191558 3 O px 3 0.175588 1 O px
Vector 38 Occ=2.000000D+00 E=-3.625315D-01
MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.221554 9 O py 225 0.219122 9 O py
281 0.185476 11 N s 155 0.169287 6 C s
280 -0.165016 11 N pz 284 -0.162858 11 N pz
279 -0.159702 11 N py 283 -0.160445 11 N py
217 0.151338 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476115D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.445611 4 C s 67 -0.343400 3 O pz
71 -0.316538 3 O pz 159 -0.282075 6 C s
63 -0.233423 3 O pz 43 -0.197967 2 C s
Vector 40 Occ=0.000000D+00 E=-2.273043D-02
MO Center= 3.3D+00, 4.3D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.850561 2 C s 159 1.743666 6 C s
160 1.380836 6 C px 364 -1.187394 18 H s
130 1.129684 5 C s 374 -1.047402 19 H s
198 0.865895 8 C s 344 -0.774483 16 H s
334 -0.704033 15 H s 101 -0.670828 4 C s
Vector 41 Occ=0.000000D+00 E=-3.278323D-03
MO Center= 8.8D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.439276 4 C s 344 -2.288132 16 H s
198 2.223051 8 C s 314 -1.670773 13 H s
159 -1.388444 6 C s 364 1.222836 18 H s
178 1.124922 7 H s 133 -0.854952 5 C pz
161 0.847134 6 C py 103 0.601643 4 C py
Vector 42 Occ=0.000000D+00 E= 5.700172D-03
MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.468856 8 C s 334 2.344493 15 H s
161 1.784692 6 C py 130 -1.744480 5 C s
354 -1.438669 17 H s 131 -1.409949 5 C px
133 -1.407891 5 C pz 159 -1.382502 6 C s
43 -1.367645 2 C s 344 -1.312255 16 H s
Vector 43 Occ=0.000000D+00 E= 8.058318D-03
MO Center= 6.8D-01, 1.6D-01, -2.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.038579 8 C s 178 2.939550 7 H s
374 -1.912988 19 H s 43 -1.871669 2 C s
162 -1.642072 6 C pz 130 1.269762 5 C s
200 -1.214244 8 C py 324 1.104014 14 H s
314 0.972970 13 H s 159 0.955226 6 C s
Vector 44 Occ=0.000000D+00 E= 1.930909D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.138805 4 C s 354 2.087593 17 H s
314 -1.861322 13 H s 159 -1.213472 6 C s
198 -1.205401 8 C s 199 -0.996820 8 C px
103 0.801117 4 C py 324 -0.779016 14 H s
43 0.765757 2 C s 131 0.748046 5 C px
Vector 45 Occ=0.000000D+00 E= 3.239974D-02
MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.125358 6 C s 101 -6.652081 4 C s
198 -5.637731 8 C s 130 5.597647 5 C s
324 3.879320 14 H s 314 -3.094979 13 H s
103 3.006344 4 C py 344 -2.903030 16 H s
374 2.315992 19 H s 131 -2.201969 5 C px
Vector 46 Occ=0.000000D+00 E= 3.324752D-02
MO Center= 1.1D+00, 2.3D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.647406 4 C s 159 -5.094968 6 C s
178 4.082100 7 H s 160 3.554629 6 C px
344 3.069243 16 H s 314 -2.550170 13 H s
133 2.125265 5 C pz 364 -2.123177 18 H s
43 -1.898353 2 C s 130 -1.885155 5 C s
Vector 47 Occ=0.000000D+00 E= 3.628264D-02
MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.721473 4 C s 198 -5.430173 8 C s
43 -3.827564 2 C s 314 3.432690 13 H s
334 3.302841 15 H s 324 -2.706250 14 H s
344 -2.664338 16 H s 130 2.575504 5 C s
103 -2.510549 4 C py 354 2.361067 17 H s
Vector 48 Occ=0.000000D+00 E= 4.708859D-02
MO Center= -9.8D-02, -6.8D-02, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.567897 2 C s 198 6.239323 8 C s
130 -5.462789 5 C s 101 -5.007054 4 C s
334 4.665593 15 H s 324 4.518319 14 H s
103 3.164140 4 C py 304 -3.094310 12 H s
344 -3.076058 16 H s 161 2.886620 6 C py
Vector 49 Occ=0.000000D+00 E= 4.952890D-02
MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.981148 4 C s 178 -4.219215 7 H s
131 3.249627 5 C px 162 3.149837 6 C pz
344 -3.156245 16 H s 132 -3.018149 5 C py
334 2.809623 15 H s 102 1.951863 4 C px
133 -1.658103 5 C pz 200 -1.599607 8 C py
Vector 50 Occ=0.000000D+00 E= 5.492505D-02
MO Center= -2.6D-01, 5.5D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.464031 2 C s 198 -3.622244 8 C s
285 3.383784 11 N s 334 3.182804 15 H s
160 -2.900923 6 C px 178 -2.681636 7 H s
200 -2.383867 8 C py 131 2.340892 5 C px
324 2.271442 14 H s 132 -2.233390 5 C py
Vector 51 Occ=0.000000D+00 E= 6.713896D-02
MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.475133 8 C s 43 -5.635976 2 C s
178 -4.476734 7 H s 159 -3.813188 6 C s
101 3.641973 4 C s 314 -3.547046 13 H s
161 3.471324 6 C py 130 -3.438313 5 C s
334 3.196325 15 H s 364 3.139359 18 H s
Vector 52 Occ=0.000000D+00 E= 7.889992D-02
MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.525560 11 N s 101 -5.338301 4 C s
131 -3.964432 5 C px 160 -3.479855 6 C px
178 3.033034 7 H s 198 -2.851751 8 C s
324 -2.814873 14 H s 374 2.085853 19 H s
200 -2.004567 8 C py 130 -1.944234 5 C s
Vector 53 Occ=0.000000D+00 E= 8.281317D-02
MO Center= -1.1D+00, 3.0D-01, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.095652 4 C s 43 -11.132912 2 C s
130 4.086791 5 C s 46 3.560073 2 C pz
104 3.324721 4 C pz 162 3.244500 6 C pz
160 -3.193719 6 C px 200 -3.203509 8 C py
45 3.138477 2 C py 285 2.705937 11 N s
Vector 54 Occ=0.000000D+00 E= 9.086688D-02
MO Center= 7.2D-02, -1.5D-01, -5.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.543970 4 C s 159 -8.360167 6 C s
43 -7.636538 2 C s 160 -7.476179 6 C px
285 6.314270 11 N s 324 3.918315 14 H s
178 3.853599 7 H s 130 -3.033872 5 C s
198 -2.861816 8 C s 314 -2.754508 13 H s
Vector 55 Occ=0.000000D+00 E= 9.476472D-02
MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.983253 8 C s 43 9.212285 2 C s
130 -8.176159 5 C s 161 7.923113 6 C py
101 -6.849210 4 C s 104 -5.391212 4 C pz
200 3.713947 8 C py 159 -3.452503 6 C s
199 3.133373 8 C px 324 -2.840043 14 H s
Vector 56 Occ=0.000000D+00 E= 9.944093D-02
MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.622892 6 C s 101 6.433124 4 C s
43 4.284832 2 C s 130 -3.947159 5 C s
161 -3.661924 6 C py 131 3.151347 5 C px
102 3.131635 4 C px 200 2.789700 8 C py
72 -2.678556 3 O s 44 1.757558 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041022D-01
MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.652641 4 C s 159 -9.578491 6 C s
131 8.147097 5 C px 162 5.528495 6 C pz
102 4.583659 4 C px 43 -3.861801 2 C s
201 -3.659881 8 C pz 161 -3.588016 6 C py
46 3.151347 2 C pz 178 -2.538701 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096969D-01
MO Center= 5.8D-01, 2.3D-01, -8.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.095753 6 C s 130 15.469492 5 C s
198 -14.250075 8 C s 101 -11.388304 4 C s
160 7.914415 6 C px 285 -7.231193 11 N s
162 -5.504752 6 C pz 199 -5.064122 8 C px
102 -4.671744 4 C px 200 -4.215044 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184553D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.106149 8 C s 43 10.787065 2 C s
161 4.518632 6 C py 314 -4.215424 13 H s
101 -4.038548 4 C s 132 3.916566 5 C py
133 -3.686632 5 C pz 334 -3.658068 15 H s
344 -3.629773 16 H s 200 3.251910 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235493D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.029298 4 C s 159 -15.894670 6 C s
131 8.641385 5 C px 178 7.580202 7 H s
130 -7.041419 5 C s 43 -4.847450 2 C s
162 -3.541686 6 C pz 102 3.407011 4 C px
304 2.562490 12 H s 133 2.431595 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304112D-01
MO Center= 5.6D-01, 4.1D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.466733 8 C s 43 17.129747 2 C s
104 -8.552551 4 C pz 161 -8.173621 6 C py
159 7.576194 6 C s 131 7.133311 5 C px
101 -5.804799 4 C s 178 -5.758206 7 H s
130 5.353378 5 C s 133 4.999542 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354518D-01
MO Center= -6.5D-01, 9.1D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.797431 8 C s 130 -7.814264 5 C s
178 6.489305 7 H s 101 -5.632498 4 C s
132 5.545207 5 C py 159 -5.183958 6 C s
161 5.175205 6 C py 334 -4.772830 15 H s
43 4.580486 2 C s 102 4.185524 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398491D-01
MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.640693 8 C s 159 24.970414 6 C s
130 19.167542 5 C s 101 -17.401744 4 C s
161 -10.955622 6 C py 162 -9.329377 6 C pz
131 -8.288032 5 C px 285 -7.157185 11 N s
133 6.830039 5 C pz 199 -6.823836 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438475D-01
MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.358316 8 C s 101 21.319457 4 C s
159 -18.236422 6 C s 43 -16.444582 2 C s
130 -11.396465 5 C s 161 7.906554 6 C py
46 6.632069 2 C pz 200 6.575354 8 C py
104 5.444246 4 C pz 344 5.294929 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476920D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.438437 14 H s 103 8.144925 4 C py
101 -7.699550 4 C s 130 -5.719930 5 C s
314 -4.590584 13 H s 43 4.053834 2 C s
199 4.043069 8 C px 344 3.945974 16 H s
162 -3.428996 6 C pz 133 3.221492 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.510897D-01
MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.143923 4 C s 178 -8.002783 7 H s
162 7.673775 6 C pz 43 -7.620769 2 C s
132 -6.614133 5 C py 103 6.277682 4 C py
160 6.092795 6 C px 285 -5.544060 11 N s
133 -5.129230 5 C pz 314 -4.890506 13 H s
Vector 67 Occ=0.000000D+00 E= 1.617531D-01
MO Center= -1.3D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.220780 4 C s 198 8.547046 8 C s
344 7.753409 16 H s 324 -7.005258 14 H s
132 6.938217 5 C py 159 -5.983182 6 C s
133 5.332703 5 C pz 334 -5.082023 15 H s
160 4.963267 6 C px 43 -4.315943 2 C s
Vector 68 Occ=0.000000D+00 E= 1.654027D-01
MO Center= -1.7D-01, 4.0D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.714321 2 C s 198 -15.552204 8 C s
102 12.522977 4 C px 161 -9.327743 6 C py
159 -8.932145 6 C s 160 8.718733 6 C px
131 7.486533 5 C px 46 -7.014556 2 C pz
133 6.045038 5 C pz 130 -5.644085 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682005D-01
MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.574036 4 C s 159 -18.176770 6 C s
43 -16.023028 2 C s 131 7.466887 5 C px
161 -5.885192 6 C py 102 5.618148 4 C px
198 -5.557311 8 C s 104 4.932068 4 C pz
133 4.256818 5 C pz 46 3.774354 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741689D-01
MO Center= 2.1D-01, 8.4D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.594035 2 C s 130 -24.019769 5 C s
159 -21.021659 6 C s 198 15.101243 8 C s
131 9.046505 5 C px 102 8.440542 4 C px
334 6.871729 15 H s 132 -6.256903 5 C py
324 5.437844 14 H s 103 5.370278 4 C py
Vector 71 Occ=0.000000D+00 E= 1.814461D-01
MO Center= 9.5D-01, 1.6D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.013327 4 C s 43 -19.085937 2 C s
159 -14.423776 6 C s 132 -9.572590 5 C py
104 8.041990 4 C pz 103 7.134488 4 C py
131 6.227909 5 C px 162 5.978062 6 C pz
334 4.905997 15 H s 161 4.477117 6 C py
Vector 72 Occ=0.000000D+00 E= 1.984515D-01
MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.540689 4 C s 159 -24.154601 6 C s
131 13.519636 5 C px 130 -11.052313 5 C s
102 9.364199 4 C px 198 6.234731 8 C s
178 6.184232 7 H s 133 3.862474 5 C pz
334 -3.767137 15 H s 132 -2.903892 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028468D-01
MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.856574 4 C s 159 -33.202674 6 C s
198 19.944611 8 C s 130 -18.203045 5 C s
131 15.509095 5 C px 162 12.264666 6 C pz
43 -9.554489 2 C s 102 9.024939 4 C px
285 6.983298 11 N s 178 -6.585497 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130275D-01
MO Center= 1.0D+00, 8.6D-03, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.864950 4 C s 43 -28.168229 2 C s
198 -27.457319 8 C s 130 12.353190 5 C s
132 -10.339005 5 C py 161 -10.235782 6 C py
285 9.012018 11 N s 162 8.693714 6 C pz
104 8.524674 4 C pz 131 8.171810 5 C px
Vector 75 Occ=0.000000D+00 E= 2.187110D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.632604 8 C s 101 13.833659 4 C s
285 -9.075756 11 N s 160 7.444656 6 C px
162 7.362686 6 C pz 43 -7.181138 2 C s
178 -7.214552 7 H s 155 6.286924 6 C s
200 5.069924 8 C py 159 -4.475561 6 C s
Vector 76 Occ=0.000000D+00 E= 2.264268D-01
MO Center= 3.3D-01, 8.9D-02, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.549809 2 C s 159 -6.549279 6 C s
161 -6.410935 6 C py 101 6.285875 4 C s
198 -6.034424 8 C s 131 4.402456 5 C px
102 4.181658 4 C px 162 -4.164639 6 C pz
14 -4.025307 1 O s 130 -4.008000 5 C s
Vector 77 Occ=0.000000D+00 E= 2.337342D-01
MO Center= -2.8D-01, -6.6D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.085781 8 C s 130 -10.800511 5 C s
159 -9.020558 6 C s 161 7.700362 6 C py
43 5.525124 2 C s 133 -4.697167 5 C pz
194 -3.718151 8 C s 160 3.468701 6 C px
200 3.285444 8 C py 126 2.614410 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420714D-01
MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.656319 4 C s 43 13.696410 2 C s
198 10.075241 8 C s 104 -8.334039 4 C pz
130 -8.044390 5 C s 132 7.026616 5 C py
133 6.225683 5 C pz 334 -4.547765 15 H s
343 3.826449 16 H s 344 3.805293 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453514D-01
MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.480996 2 C s 101 -11.654284 4 C s
159 5.400161 6 C s 39 5.196074 2 C s
285 5.143308 11 N s 198 -4.869425 8 C s
14 -4.639563 1 O s 194 -4.573804 8 C s
46 -3.133198 2 C pz 227 2.885626 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547667D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.491159 8 C s 43 -11.888060 2 C s
161 8.299282 6 C py 285 -5.432276 11 N s
101 4.697852 4 C s 103 4.713244 4 C py
133 -4.468011 5 C pz 131 -3.958411 5 C px
104 3.736944 4 C pz 160 3.659345 6 C px
Vector 81 Occ=0.000000D+00 E= 2.621646D-01
MO Center= 9.4D-02, 1.0D+00, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.991377 2 C s 101 -14.519405 4 C s
130 -10.399440 5 C s 131 9.954535 5 C px
104 -9.356637 4 C pz 46 -7.691417 2 C pz
344 -6.564991 16 H s 102 6.341090 4 C px
14 -5.946568 1 O s 44 5.847002 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654102D-01
MO Center= 2.8D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.337504 6 C s 130 14.230536 5 C s
101 -12.826397 4 C s 198 -10.888917 8 C s
285 -9.373770 11 N s 103 7.616157 4 C py
126 -5.433460 5 C s 132 -5.393314 5 C py
178 -5.052937 7 H s 43 4.950886 2 C s
Vector 83 Occ=0.000000D+00 E= 2.728700D-01
MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.649603 6 C s 285 -9.949746 11 N s
101 -9.021854 4 C s 178 -6.121249 7 H s
131 -6.086565 5 C px 130 5.890185 5 C s
160 5.835159 6 C px 198 4.663215 8 C s
133 -4.179452 5 C pz 161 3.923367 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826454D-01
MO Center= 3.0D-01, -6.8D-01, 1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.485079 4 C s 159 -25.414045 6 C s
43 -19.246733 2 C s 198 16.378970 8 C s
130 -11.470265 5 C s 162 9.159536 6 C pz
104 8.827851 4 C pz 161 8.800480 6 C py
285 6.992062 11 N s 131 6.267987 5 C px
Vector 85 Occ=0.000000D+00 E= 2.905782D-01
MO Center= 3.3D-01, -2.5D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.442410 8 C s 159 -23.321507 6 C s
130 -18.797630 5 C s 101 18.291470 4 C s
285 13.945194 11 N s 162 12.215008 6 C pz
160 -10.272219 6 C px 43 -8.346387 2 C s
161 7.929315 6 C py 178 -7.657602 7 H s
Vector 86 Occ=0.000000D+00 E= 2.946578D-01
MO Center= -3.5D-01, 9.1D-02, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.448417 4 C s 159 -34.653374 6 C s
198 22.753032 8 C s 130 -18.535703 5 C s
43 -12.377174 2 C s 285 6.984345 11 N s
131 6.850581 5 C px 200 6.337374 8 C py
102 5.627850 4 C px 104 4.635017 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011868D-01
MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.834745 4 C s 43 -13.193814 2 C s
160 -8.134749 6 C px 103 7.534341 4 C py
285 7.200626 11 N s 198 -6.447594 8 C s
324 6.073042 14 H s 132 -5.814491 5 C py
159 -5.409315 6 C s 162 5.336415 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077248D-01
MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.715697 11 N s 198 -4.800879 8 C s
200 -4.268893 8 C py 131 -4.246899 5 C px
353 -3.867656 17 H s 103 -3.234167 4 C py
363 -3.071642 18 H s 101 -3.026930 4 C s
159 2.931053 6 C s 43 2.660344 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112274D-01
MO Center= -2.4D-01, -7.1D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.020170 4 C s 159 -11.998109 6 C s
198 11.200871 8 C s 160 6.561802 6 C px
285 -6.391169 11 N s 43 -6.274277 2 C s
161 6.103641 6 C py 103 -5.726916 4 C py
130 -5.306335 5 C s 303 5.061157 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158937D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.002623 4 C s 159 -9.009571 6 C s
43 -8.643234 2 C s 160 6.983638 6 C px
198 4.666657 8 C s 130 -4.529928 5 C s
14 3.809351 1 O s 324 -3.735020 14 H s
39 -3.661597 2 C s 304 3.597749 12 H s
Vector 91 Occ=0.000000D+00 E= 3.229313D-01
MO Center= -3.0D-01, -2.8D-01, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.177466 4 C s 162 8.310698 6 C pz
198 -7.645325 8 C s 159 -6.874232 6 C s
43 -6.447600 2 C s 161 -4.500805 6 C py
324 -4.499915 14 H s 178 -4.125975 7 H s
103 -3.957012 4 C py 256 3.922602 10 O s
Vector 92 Occ=0.000000D+00 E= 3.285618D-01
MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.723123 4 C s 43 -24.320347 2 C s
159 -14.892933 6 C s 162 9.477699 6 C pz
160 -8.207866 6 C px 198 7.123104 8 C s
303 6.958135 12 H s 131 6.131750 5 C px
104 5.347026 4 C pz 14 -4.481191 1 O s
Vector 93 Occ=0.000000D+00 E= 3.318264D-01
MO Center= -5.0D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.586850 4 C s 43 -9.989101 2 C s
162 -6.840831 6 C pz 178 5.742441 7 H s
130 5.259281 5 C s 256 -5.113398 10 O s
103 -4.595891 4 C py 39 -4.531461 2 C s
159 -4.487253 6 C s 160 4.095026 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410709D-01
MO Center= -8.1D-01, -5.9D-01, 5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.580174 8 C s 43 -8.995199 2 C s
161 8.586505 6 C py 103 8.427773 4 C py
314 -6.725271 13 H s 102 -6.647875 4 C px
160 -4.356685 6 C px 201 4.217180 8 C pz
130 -4.095019 5 C s 131 -4.050716 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422696D-01
MO Center= -7.4D-01, -1.7D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.620972 4 C s 159 -18.234839 6 C s
198 16.824068 8 C s 130 -9.278766 5 C s
160 8.109442 6 C px 285 -7.155925 11 N s
161 4.901234 6 C py 102 4.586935 4 C px
256 -4.055885 10 O s 162 3.493948 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565628D-01
MO Center= -8.1D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.290366 11 N s 43 7.814453 2 C s
178 6.148745 7 H s 101 5.788896 4 C s
162 -5.737475 6 C pz 46 -5.452283 2 C pz
102 5.266002 4 C px 131 5.282627 5 C px
160 -4.948176 6 C px 159 -4.812416 6 C s
Vector 97 Occ=0.000000D+00 E= 3.655837D-01
MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.073171 2 C s 101 -13.008619 4 C s
285 13.049626 11 N s 130 -6.191889 5 C s
160 -5.376696 6 C px 104 -5.208144 4 C pz
103 4.279572 4 C py 303 3.744218 12 H s
353 -3.477980 17 H s 72 -3.236082 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773700D-01
MO Center= -6.1D-02, 8.4D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.172449 5 C s 198 -26.129198 8 C s
159 23.477062 6 C s 43 -17.591406 2 C s
101 16.127783 4 C s 161 -9.344055 6 C py
285 -8.283468 11 N s 178 -6.671998 7 H s
177 -6.400517 7 H s 46 6.290061 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.839747D-01
MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.949515 2 C s 130 -14.098542 5 C s
159 -12.105973 6 C s 198 7.781742 8 C s
72 -7.094778 3 O s 102 5.506186 4 C px
46 -5.104436 2 C pz 131 4.852159 5 C px
285 -4.826103 11 N s 324 4.433702 14 H s
Vector 100 Occ=0.000000D+00 E= 3.932088D-01
MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.355917 4 C s 159 -25.894303 6 C s
256 14.724151 10 O s 198 -13.689168 8 C s
131 12.795091 5 C px 102 10.660748 4 C px
285 10.123275 11 N s 162 9.350946 6 C pz
132 -8.259768 5 C py 130 -7.912208 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031118D-01
MO Center= -5.3D-01, -6.6D-01, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.962826 4 C s 159 -17.000416 6 C s
285 10.454112 11 N s 130 -10.277070 5 C s
162 8.750920 6 C pz 256 8.066588 10 O s
43 -7.172585 2 C s 132 -6.851462 5 C py
131 6.416884 5 C px 103 5.766282 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140647D-01
MO Center= -1.8D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.400222 4 C s 159 -21.560192 6 C s
198 -15.668298 8 C s 285 14.447925 11 N s
131 11.612733 5 C px 102 10.270332 4 C px
14 -9.294208 1 O s 43 9.260789 2 C s
161 -8.939068 6 C py 130 -7.069993 5 C s
Vector 103 Occ=0.000000D+00 E= 4.216198D-01
MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.011944 2 C s 101 -22.868273 4 C s
14 -14.590635 1 O s 303 8.739100 12 H s
159 7.719226 6 C s 39 7.497219 2 C s
227 -5.123563 9 O s 285 -4.481755 11 N s
45 -4.345827 2 C py 46 -3.916979 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350361D-01
MO Center= -2.0D-01, 2.6D-01, 6.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.843449 4 C s 159 -11.366351 6 C s
14 -5.963893 1 O s 102 4.927760 4 C px
130 -4.751815 5 C s 126 -4.711940 5 C s
132 -4.586359 5 C py 285 4.476538 11 N s
131 4.449611 5 C px 256 -3.068636 10 O s
Vector 105 Occ=0.000000D+00 E= 4.498507D-01
MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.014101 4 C s 285 8.367209 11 N s
256 -5.911078 10 O s 198 5.348925 8 C s
162 5.018310 6 C pz 159 -4.890335 6 C s
39 4.773432 2 C s 160 -4.736108 6 C px
43 -4.441644 2 C s 303 -4.444894 12 H s
Vector 106 Occ=0.000000D+00 E= 4.651331D-01
MO Center= -5.2D-01, 5.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.882304 2 C s 14 -8.092047 1 O s
198 -7.990851 8 C s 285 -6.578571 11 N s
39 6.113608 2 C s 103 5.818786 4 C py
227 5.589536 9 O s 132 -5.350825 5 C py
101 -5.082306 4 C s 160 4.694342 6 C px
Vector 107 Occ=0.000000D+00 E= 4.704701D-01
MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 34.052623 8 C s 159 -22.953351 6 C s
130 -20.701784 5 C s 101 12.191555 4 C s
97 10.414439 4 C s 200 8.300550 8 C py
161 7.640932 6 C py 227 -6.717094 9 O s
194 5.670122 8 C s 43 5.446397 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762801D-01
MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.809883 8 C s 256 -5.903160 10 O s
194 5.485545 8 C s 126 4.754293 5 C s
155 4.743532 6 C s 200 3.757061 8 C py
161 3.607010 6 C py 227 -3.566766 9 O s
353 3.406355 17 H s 285 -3.287201 11 N s
Vector 109 Occ=0.000000D+00 E= 4.957192D-01
MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.633414 3 O s 39 -5.637798 2 C s
43 -5.596846 2 C s 155 4.410227 6 C s
103 4.334509 4 C py 133 -4.350122 5 C pz
101 -4.199042 4 C s 194 -3.456558 8 C s
41 -3.435493 2 C py 344 -3.272649 16 H s
Vector 110 Occ=0.000000D+00 E= 5.043038D-01
MO Center= -1.2D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.879476 2 C s 155 9.103546 6 C s
194 -7.047724 8 C s 133 -5.827681 5 C pz
39 5.505430 2 C s 14 -5.088910 1 O s
344 -4.346386 16 H s 72 -3.953146 3 O s
131 3.698732 5 C px 159 -3.507719 6 C s
center of mass
--------------
x = -0.04528738 y = -0.02273940 z = 0.03816515
moments of inertia (a.u.)
------------------
1480.002838582018 515.821742317800 420.605044368907
515.821742317800 1522.370840104556 -315.241214524448
420.605044368907 -315.241214524448 2187.853360753002
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.104584 -0.183726 -0.183726 2.472037
1 0 1 0 0.110104 -0.575195 -0.575195 1.260495
1 0 0 1 -1.015893 -0.144481 -0.144481 -0.726931
2 2 0 0 -40.084134 -326.659253 -326.659253 613.234373
2 1 1 0 3.666350 132.510486 132.510486 -261.354622
2 1 0 1 5.549016 108.890804 108.890804 -212.232593
2 0 2 0 -54.020299 -306.254895 -306.254895 558.489490
2 0 1 1 -6.544983 -78.339550 -78.339550 150.134116
2 0 0 2 -46.783022 -134.703757 -134.703757 222.624493
Line search:
step= 1.00 grad=-1.2D-06 hess= 5.4D-07 energy= -551.617632 mode=accept
new step= 1.00 predicted energy= -551.617632
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.71788590 0.13559036 1.45941047
2 C 6.0000 -1.51992255 1.24981897 0.74663693
3 O 8.0000 -1.64683035 2.33446937 1.23909380
4 C 6.0000 -1.07885647 1.05703201 -0.69557494
5 C 6.0000 0.44982114 1.00617723 -0.79358561
6 C 6.0000 1.12990437 -0.10177082 0.02625472
7 H 1.0000 0.87656310 0.02729002 1.08027154
8 C 6.0000 0.57171308 -1.46271072 -0.39641422
9 O 8.0000 -0.52689837 -1.84441695 -0.07448645
10 O 8.0000 1.36372160 -2.17794017 -1.17429275
11 N 7.0000 2.57222139 -0.07737752 -0.21850260
12 H 1.0000 -1.48001104 -0.65607710 0.94051400
13 H 1.0000 -1.43134951 1.92076993 -1.25289557
14 H 1.0000 -1.52347265 0.15936644 -1.12067398
15 H 1.0000 0.85131310 1.95875347 -0.44300294
16 H 1.0000 0.74098195 0.89092726 -1.83996223
17 H 1.0000 2.19711719 -1.67064676 -1.24887046
18 H 1.0000 3.09655050 -0.33835481 0.60670767
19 H 1.0000 2.88208994 0.84373863 -0.49894704
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.1605815067
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.4720367652 1.2604950436 -0.7269312153
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20596E-06
Largest S eigenvalue : 6.20596E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1164.7
Time prior to 1st pass: 1164.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176322756 -1.12D+03 3.35D-06 9.62D-07 1170.6
d= 0,ls=0.0,diis 2 -551.6176321739 1.02D-07 5.21D-06 2.29D-06 1176.6
Total DFT energy = -551.617632173891
One electron energy = -1889.445144019408
Coulomb energy = 836.332956032430
Exchange-Corr. energy = -71.666025693617
Nuclear repulsion energy = 573.160581506705
Numeric. integr. density = 78.000035857426
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056990D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264149D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397070 10 O s 219 0.251235 9 O s
252 0.245061 10 O s 190 0.228738 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226565D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389696 1 O s 64 0.264162 3 O s
10 0.234272 1 O s 35 0.233469 2 C s
68 0.155345 3 O s
Vector 13 Occ=2.000000D+00 E=-1.175136D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403682 9 O s 248 -0.308013 10 O s
223 0.298004 9 O s 252 -0.201051 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138919D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394542 3 O s 6 -0.330939 1 O s
68 0.270836 3 O s 10 -0.214862 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053167D+00
MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419113 11 N s 281 0.227524 11 N s
151 0.223557 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240673D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304956 5 C s 93 0.265791 4 C s
277 -0.173921 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335594D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288376 6 C s 93 0.263467 4 C s
190 -0.162184 8 C s 277 0.162167 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588157D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298227 5 C s 190 -0.204141 8 C s
93 -0.167407 4 C s 35 -0.163415 2 C s
Vector 19 Occ=2.000000D+00 E=-7.217864D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.258859 10 O px 190 -0.191248 8 C s
245 0.174178 10 O px 253 0.164594 10 O px
155 0.155350 6 C s
Vector 20 Occ=2.000000D+00 E=-6.956110D-01
MO Center= -1.3D+00, 2.7D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.284931 1 O py 35 0.250574 2 C s
4 0.191681 1 O py 12 0.175648 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435245D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155480 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231994D-01
MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167460 11 N pz 362 0.162953 18 H s
Vector 23 Occ=2.000000D+00 E=-6.029039D-01
MO Center= 9.0D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181246 11 N px 152 0.167635 6 C px
Vector 24 Occ=2.000000D+00 E=-5.916004D-01
MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177867 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773066D-01
MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201923 9 O px 101 0.154638 4 C s
224 0.150707 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535444D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176913 10 O pz 191 0.173501 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423749D-01
MO Center= -7.9D-01, 4.4D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.246504 4 C s 9 -0.185367 1 O pz
66 0.159313 3 O py 159 -0.154264 6 C s
43 -0.151159 2 C s
Vector 28 Occ=2.000000D+00 E=-5.319518D-01
MO Center= -5.6D-01, 7.3D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.227258 4 C s 159 -0.177059 6 C s
36 -0.162271 2 C px
Vector 29 Occ=2.000000D+00 E=-5.221046D-01
MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171551 10 O py
Vector 30 Occ=2.000000D+00 E=-4.939645D-01
MO Center= -3.6D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.174702 5 C s 159 0.159570 6 C s
Vector 31 Occ=2.000000D+00 E=-4.792695D-01
MO Center= -1.5D-01, -2.2D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.250328 6 C s 130 0.238381 5 C s
198 -0.216832 8 C s 250 0.177235 10 O py
Vector 32 Occ=2.000000D+00 E=-4.633547D-01
MO Center= 2.8D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172544 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484455D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221295 5 C px 94 0.210378 4 C px
127 -0.182662 5 C px
Vector 34 Occ=2.000000D+00 E=-4.302669D-01
MO Center= -7.6D-01, 6.8D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.204026 1 O pz 13 0.164566 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.178481D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358918 4 C s 159 -0.336770 6 C s
222 -0.248902 9 O pz 251 0.228578 10 O pz
226 -0.224249 9 O pz 255 0.214689 10 O pz
130 -0.206649 5 C s 218 -0.166584 9 O pz
155 -0.154625 6 C s 247 0.152705 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.998045D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.203969 11 N pz 284 0.198015 11 N pz
221 0.195857 9 O py 225 0.188982 9 O py
283 0.156623 11 N py 281 -0.153435 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882845D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286478 3 O px 7 0.261223 1 O px
11 0.256104 1 O px 69 -0.251110 3 O px
61 -0.191493 3 O px 3 0.175697 1 O px
Vector 38 Occ=2.000000D+00 E=-3.625298D-01
MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.221476 9 O py 225 0.219040 9 O py
281 0.185484 11 N s 155 0.169308 6 C s
280 -0.165075 11 N pz 284 -0.162923 11 N pz
279 -0.159733 11 N py 283 -0.160480 11 N py
217 0.151285 9 O py
Vector 39 Occ=2.000000D+00 E=-3.476881D-01
MO Center= -1.5D+00, 1.8D+00, 8.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.445504 4 C s 67 -0.343331 3 O pz
71 -0.316452 3 O pz 159 -0.281983 6 C s
63 -0.233381 3 O pz 43 -0.197973 2 C s
Vector 40 Occ=0.000000D+00 E=-2.272832D-02
MO Center= 3.3D+00, 4.3D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.850668 2 C s 159 1.743739 6 C s
160 1.380846 6 C px 364 -1.187337 18 H s
130 1.129913 5 C s 374 -1.047535 19 H s
198 0.865630 8 C s 344 -0.774465 16 H s
334 -0.704327 15 H s 101 -0.670583 4 C s
Vector 41 Occ=0.000000D+00 E=-3.276899D-03
MO Center= 8.8D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.438998 4 C s 344 -2.287840 16 H s
198 2.223040 8 C s 314 -1.671276 13 H s
159 -1.388290 6 C s 364 1.222912 18 H s
178 1.124727 7 H s 133 -0.854816 5 C pz
161 0.847158 6 C py 103 0.601953 4 C py
Vector 42 Occ=0.000000D+00 E= 5.703388D-03
MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.470280 8 C s 334 2.345191 15 H s
161 1.785053 6 C py 130 -1.744930 5 C s
354 -1.438737 17 H s 131 -1.409944 5 C px
133 -1.408540 5 C pz 159 -1.382867 6 C s
43 -1.367027 2 C s 344 -1.313167 16 H s
Vector 43 Occ=0.000000D+00 E= 8.061772D-03
MO Center= 6.8D-01, 1.6D-01, -2.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.037145 8 C s 178 2.940042 7 H s
374 -1.912977 19 H s 43 -1.872225 2 C s
162 -1.642369 6 C pz 130 1.269128 5 C s
200 -1.213956 8 C py 324 1.103620 14 H s
314 0.973682 13 H s 159 0.954829 6 C s
Vector 44 Occ=0.000000D+00 E= 1.931505D-02
MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.139224 4 C s 354 2.087253 17 H s
314 -1.861553 13 H s 159 -1.214133 6 C s
198 -1.205357 8 C s 199 -0.996769 8 C px
103 0.801196 4 C py 324 -0.778907 14 H s
43 0.765219 2 C s 131 0.747878 5 C px
Vector 45 Occ=0.000000D+00 E= 3.240228D-02
MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.122876 6 C s 101 -6.648281 4 C s
198 -5.637762 8 C s 130 5.596795 5 C s
324 3.879358 14 H s 314 -3.096741 13 H s
103 3.006958 4 C py 344 -2.901178 16 H s
374 2.315688 19 H s 131 -2.201386 5 C px
Vector 46 Occ=0.000000D+00 E= 3.324958D-02
MO Center= 1.1D+00, 2.3D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.648071 4 C s 159 -5.099309 6 C s
178 4.082872 7 H s 160 3.555395 6 C px
344 3.072069 16 H s 314 -2.550077 13 H s
133 2.126592 5 C pz 364 -2.121527 18 H s
43 -1.895204 2 C s 130 -1.889687 5 C s
Vector 47 Occ=0.000000D+00 E= 3.628258D-02
MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.724929 4 C s 198 -5.430863 8 C s
43 -3.828175 2 C s 314 3.431062 13 H s
334 3.302529 15 H s 324 -2.706412 14 H s
344 -2.662271 16 H s 130 2.574890 5 C s
103 -2.510093 4 C py 354 2.360920 17 H s
Vector 48 Occ=0.000000D+00 E= 4.709115D-02
MO Center= -9.7D-02, -6.8D-02, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.568999 2 C s 198 6.238896 8 C s
130 -5.462368 5 C s 101 -5.003622 4 C s
334 4.668041 15 H s 324 4.518972 14 H s
103 3.165231 4 C py 304 -3.092988 12 H s
344 -3.078622 16 H s 161 2.886514 6 C py
Vector 49 Occ=0.000000D+00 E= 4.952611D-02
MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.985666 4 C s 178 -4.216914 7 H s
131 3.248002 5 C px 162 3.147779 6 C pz
344 -3.154158 16 H s 132 -3.015108 5 C py
334 2.804850 15 H s 102 1.950333 4 C px
133 -1.655942 5 C pz 200 -1.600180 8 C py
Vector 50 Occ=0.000000D+00 E= 5.492461D-02
MO Center= -2.6D-01, 5.5D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.465438 2 C s 198 -3.622512 8 C s
285 3.383543 11 N s 334 3.184277 15 H s
160 -2.900968 6 C px 178 -2.682805 7 H s
200 -2.384294 8 C py 131 2.342165 5 C px
324 2.272637 14 H s 132 -2.234744 5 C py
Vector 51 Occ=0.000000D+00 E= 6.714063D-02
MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.473090 8 C s 43 -5.637622 2 C s
178 -4.476931 7 H s 159 -3.811966 6 C s
101 3.642362 4 C s 314 -3.547241 13 H s
161 3.470340 6 C py 130 -3.436662 5 C s
334 3.195790 15 H s 364 3.139571 18 H s
Vector 52 Occ=0.000000D+00 E= 7.890280D-02
MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.524856 11 N s 101 -5.341948 4 C s
131 -3.965593 5 C px 160 -3.478814 6 C px
178 3.032865 7 H s 198 -2.851225 8 C s
324 -2.814777 14 H s 374 2.085829 19 H s
200 -2.004085 8 C py 130 -1.944558 5 C s
Vector 53 Occ=0.000000D+00 E= 8.281099D-02
MO Center= -1.1D+00, 3.0D-01, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.094639 4 C s 43 -11.128671 2 C s
130 4.086139 5 C s 46 3.558872 2 C pz
104 3.323767 4 C pz 162 3.244491 6 C pz
160 -3.192739 6 C px 200 -3.203770 8 C py
45 3.138831 2 C py 285 2.705957 11 N s
Vector 54 Occ=0.000000D+00 E= 9.086922D-02
MO Center= 7.2D-02, -1.5D-01, -5.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.543505 4 C s 159 -8.359590 6 C s
43 -7.636524 2 C s 160 -7.476035 6 C px
285 6.313890 11 N s 324 3.916923 14 H s
178 3.853105 7 H s 130 -3.033636 5 C s
198 -2.859604 8 C s 314 -2.753739 13 H s
Vector 55 Occ=0.000000D+00 E= 9.476823D-02
MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.982176 8 C s 43 9.213174 2 C s
130 -8.173344 5 C s 161 7.923887 6 C py
101 -6.855037 4 C s 104 -5.391632 4 C pz
200 3.712902 8 C py 159 -3.446972 6 C s
199 3.132804 8 C px 324 -2.841329 14 H s
Vector 56 Occ=0.000000D+00 E= 9.944081D-02
MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.617803 6 C s 101 6.419838 4 C s
43 4.294300 2 C s 130 -3.947870 5 C s
161 -3.659177 6 C py 131 3.148254 5 C px
102 3.130141 4 C px 200 2.790135 8 C py
72 -2.678961 3 O s 44 1.759418 2 C px
Vector 57 Occ=0.000000D+00 E= 1.041036D-01
MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.654271 4 C s 159 -9.578770 6 C s
131 8.146695 5 C px 162 5.526859 6 C pz
102 4.583692 4 C px 43 -3.861747 2 C s
201 -3.658725 8 C pz 161 -3.588123 6 C py
46 3.152305 2 C pz 178 -2.538492 7 H s
Vector 58 Occ=0.000000D+00 E= 1.096983D-01
MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.101156 6 C s 130 15.470667 5 C s
198 -14.248724 8 C s 101 -11.397287 4 C s
160 7.914111 6 C px 285 -7.232011 11 N s
162 -5.505535 6 C pz 199 -5.064627 8 C px
102 -4.673977 4 C px 200 -4.215022 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184578D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.109012 8 C s 43 10.786962 2 C s
161 4.519396 6 C py 314 -4.216537 13 H s
101 -4.036851 4 C s 132 3.916699 5 C py
133 -3.686241 5 C pz 334 -3.658458 15 H s
344 -3.629352 16 H s 200 3.252775 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235532D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.029912 4 C s 159 -15.894929 6 C s
131 8.643115 5 C px 178 7.578631 7 H s
130 -7.041405 5 C s 43 -4.845804 2 C s
162 -3.540219 6 C pz 102 3.407551 4 C px
304 2.562972 12 H s 133 2.431780 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304160D-01
MO Center= 5.6D-01, 4.1D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.468887 8 C s 43 17.132250 2 C s
104 -8.553152 4 C pz 161 -8.174838 6 C py
159 7.577456 6 C s 131 7.133106 5 C px
101 -5.807154 4 C s 178 -5.758423 7 H s
130 5.353656 5 C s 133 4.999898 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354526D-01
MO Center= -6.5D-01, 9.1D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.799611 8 C s 130 -7.817049 5 C s
178 6.489349 7 H s 101 -5.630652 4 C s
132 5.545313 5 C py 159 -5.187620 6 C s
161 5.177138 6 C py 334 -4.773146 15 H s
43 4.579216 2 C s 102 4.186763 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398502D-01
MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.634933 8 C s 159 24.964171 6 C s
130 19.164220 5 C s 101 -17.394752 4 C s
161 -10.954245 6 C py 162 -9.330642 6 C pz
131 -8.287098 5 C px 285 -7.157570 11 N s
133 6.832116 5 C pz 199 -6.825222 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438492D-01
MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.364101 8 C s 101 21.327180 4 C s
159 -18.242694 6 C s 43 -16.446941 2 C s
130 -11.399647 5 C s 161 7.909015 6 C py
46 6.631943 2 C pz 200 6.577060 8 C py
104 5.445659 4 C pz 344 5.293476 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476924D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.437171 14 H s 103 8.144067 4 C py
101 -7.687410 4 C s 130 -5.721518 5 C s
314 -4.589305 13 H s 43 4.046719 2 C s
199 4.042577 8 C px 344 3.948372 16 H s
162 -3.428569 6 C pz 133 3.223968 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.510909D-01
MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.146799 4 C s 178 -8.003809 7 H s
162 7.674345 6 C pz 43 -7.624362 2 C s
132 -6.615486 5 C py 103 6.280210 4 C py
160 6.091946 6 C px 285 -5.543218 11 N s
133 -5.129585 5 C pz 314 -4.892181 13 H s
Vector 67 Occ=0.000000D+00 E= 1.617572D-01
MO Center= -1.6D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.226886 4 C s 198 8.551801 8 C s
344 7.753872 16 H s 324 -7.006443 14 H s
132 6.939515 5 C py 159 -5.983648 6 C s
133 5.332243 5 C pz 334 -5.082512 15 H s
160 4.962331 6 C px 43 -4.328045 2 C s
Vector 68 Occ=0.000000D+00 E= 1.654059D-01
MO Center= -1.7D-01, 4.0D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.712676 2 C s 198 -15.548553 8 C s
102 12.519625 4 C px 161 -9.325848 6 C py
159 -8.927152 6 C s 160 8.720631 6 C px
131 7.482392 5 C px 46 -7.014211 2 C pz
133 6.044811 5 C pz 130 -5.641825 5 C s
Vector 69 Occ=0.000000D+00 E= 1.682057D-01
MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.576818 4 C s 159 -18.177701 6 C s
43 -16.018880 2 C s 131 7.469171 5 C px
161 -5.888630 6 C py 102 5.621420 4 C px
198 -5.565842 8 C s 104 4.931603 4 C pz
133 4.257858 5 C pz 46 3.773048 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741728D-01
MO Center= 2.1D-01, 8.4D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.592902 2 C s 130 -24.025212 5 C s
159 -21.032494 6 C s 198 15.104619 8 C s
131 9.051069 5 C px 102 8.443747 4 C px
334 6.872767 15 H s 132 -6.260274 5 C py
324 5.439226 14 H s 103 5.373561 4 C py
Vector 71 Occ=0.000000D+00 E= 1.814523D-01
MO Center= 9.5D-01, 1.6D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.026673 4 C s 43 -19.104798 2 C s
159 -14.419918 6 C s 132 -9.572141 5 C py
104 8.045740 4 C pz 103 7.131018 4 C py
131 6.227854 5 C px 162 5.979433 6 C pz
334 4.903024 15 H s 161 4.473023 6 C py
Vector 72 Occ=0.000000D+00 E= 1.984561D-01
MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.547973 4 C s 159 -24.163449 6 C s
131 13.524246 5 C px 130 -11.059083 5 C s
102 9.367394 4 C px 198 6.239498 8 C s
178 6.182823 7 H s 133 3.862857 5 C pz
334 -3.767084 15 H s 132 -2.904633 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028524D-01
MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.851325 4 C s 159 -33.192291 6 C s
198 19.939065 8 C s 130 -18.195038 5 C s
131 15.504493 5 C px 162 12.267067 6 C pz
43 -9.561203 2 C s 102 9.020937 4 C px
285 6.983634 11 N s 178 -6.588932 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130352D-01
MO Center= 1.0D+00, 8.5D-03, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.852696 4 C s 43 -28.162177 2 C s
198 -27.460292 8 C s 130 12.356212 5 C s
132 -10.336545 5 C py 161 -10.237554 6 C py
285 9.010216 11 N s 162 8.690712 6 C pz
104 8.523340 4 C pz 131 8.168426 5 C px
Vector 75 Occ=0.000000D+00 E= 2.187174D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.633197 8 C s 101 13.829399 4 C s
285 -9.078115 11 N s 160 7.444917 6 C px
162 7.362437 6 C pz 43 -7.178775 2 C s
178 -7.213924 7 H s 155 6.288402 6 C s
200 5.069873 8 C py 159 -4.473575 6 C s
Vector 76 Occ=0.000000D+00 E= 2.264366D-01
MO Center= 3.3D-01, 8.9D-02, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.548269 2 C s 159 -6.551634 6 C s
161 -6.411086 6 C py 101 6.292307 4 C s
198 -6.028027 8 C s 131 4.405884 5 C px
102 4.182511 4 C px 162 -4.161526 6 C pz
14 -4.025026 1 O s 130 -4.008335 5 C s
Vector 77 Occ=0.000000D+00 E= 2.337491D-01
MO Center= -2.8D-01, -6.6D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.079365 8 C s 130 -10.795721 5 C s
159 -9.018417 6 C s 161 7.697331 6 C py
43 5.522019 2 C s 133 -4.697385 5 C pz
194 -3.718420 8 C s 160 3.469872 6 C px
200 3.284178 8 C py 126 2.613935 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420816D-01
MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.660576 4 C s 43 13.688868 2 C s
198 10.072483 8 C s 104 -8.331403 4 C pz
130 -8.039932 5 C s 132 7.028647 5 C py
133 6.224714 5 C pz 334 -4.548005 15 H s
343 3.826508 16 H s 344 3.806384 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453578D-01
MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.477114 2 C s 101 -11.643845 4 C s
159 5.399192 6 C s 39 5.197367 2 C s
285 5.142364 11 N s 198 -4.878020 8 C s
14 -4.640162 1 O s 194 -4.573138 8 C s
46 -3.132145 2 C pz 227 2.885863 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547734D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.489692 8 C s 43 -11.890357 2 C s
161 8.299226 6 C py 285 -5.431669 11 N s
101 4.698154 4 C s 103 4.712598 4 C py
133 -4.469148 5 C pz 131 -3.960338 5 C px
104 3.738285 4 C pz 160 3.659741 6 C px
Vector 81 Occ=0.000000D+00 E= 2.621745D-01
MO Center= 9.4D-02, 1.0D+00, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.990864 2 C s 101 -14.524881 4 C s
130 -10.402477 5 C s 131 9.952234 5 C px
104 -9.357740 4 C pz 46 -7.691318 2 C pz
344 -6.563913 16 H s 102 6.340777 4 C px
14 -5.945863 1 O s 44 5.846291 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654180D-01
MO Center= 2.8D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.337527 6 C s 130 14.227684 5 C s
101 -12.831950 4 C s 198 -10.888383 8 C s
285 -9.375604 11 N s 103 7.617437 4 C py
126 -5.432415 5 C s 132 -5.395469 5 C py
178 -5.053882 7 H s 43 4.964775 2 C s
Vector 83 Occ=0.000000D+00 E= 2.728773D-01
MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.643739 6 C s 285 -9.946470 11 N s
101 -9.014086 4 C s 178 -6.122070 7 H s
131 -6.085411 5 C px 130 5.887673 5 C s
160 5.832520 6 C px 198 4.665545 8 C s
133 -4.180310 5 C pz 161 3.924537 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826502D-01
MO Center= 3.0D-01, -6.8D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.488875 4 C s 159 -25.415812 6 C s
43 -19.242705 2 C s 198 16.371956 8 C s
130 -11.469610 5 C s 162 9.155550 6 C pz
104 8.826498 4 C pz 161 8.797770 6 C py
285 6.989686 11 N s 131 6.271441 5 C px
Vector 85 Occ=0.000000D+00 E= 2.905836D-01
MO Center= 3.3D-01, -2.5D-01, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.431584 8 C s 159 -23.307747 6 C s
130 -18.790296 5 C s 101 18.273496 4 C s
285 13.943642 11 N s 162 12.216870 6 C pz
160 -10.275499 6 C px 43 -8.339492 2 C s
161 7.928728 6 C py 178 -7.661375 7 H s
Vector 86 Occ=0.000000D+00 E= 2.946603D-01
MO Center= -3.5D-01, 9.1D-02, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.453569 4 C s 159 -34.667146 6 C s
198 22.777632 8 C s 130 -18.550230 5 C s
43 -12.375651 2 C s 285 6.991708 11 N s
131 6.849787 5 C px 200 6.343101 8 C py
102 5.628060 4 C px 104 4.635071 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011923D-01
MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.836019 4 C s 43 -13.193921 2 C s
160 -8.134949 6 C px 103 7.534634 4 C py
285 7.202711 11 N s 198 -6.449965 8 C s
324 6.072515 14 H s 132 -5.814108 5 C py
159 -5.409981 6 C s 162 5.335341 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077269D-01
MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.712267 11 N s 198 -4.805690 8 C s
131 -4.250772 5 C px 200 -4.269721 8 C py
353 -3.867485 17 H s 103 -3.233428 4 C py
363 -3.071906 18 H s 101 -3.042776 4 C s
159 2.943289 6 C s 43 2.663959 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112333D-01
MO Center= -2.4D-01, -7.1D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.007085 4 C s 159 -11.983054 6 C s
198 11.187217 8 C s 160 6.556564 6 C px
285 -6.393051 11 N s 43 -6.271827 2 C s
161 6.101518 6 C py 103 -5.725811 4 C py
130 -5.295474 5 C s 303 5.060673 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158963D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.994091 4 C s 159 -9.010074 6 C s
43 -8.640003 2 C s 160 6.990117 6 C px
198 4.675792 8 C s 130 -4.533215 5 C s
14 3.807396 1 O s 324 -3.733528 14 H s
39 -3.660124 2 C s 304 3.597026 12 H s
Vector 91 Occ=0.000000D+00 E= 3.229314D-01
MO Center= -3.0D-01, -2.8D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.182013 4 C s 162 8.297711 6 C pz
198 -7.656031 8 C s 159 -6.875589 6 C s
43 -6.441593 2 C s 161 -4.508566 6 C py
324 -4.500733 14 H s 178 -4.117256 7 H s
103 -3.960255 4 C py 256 3.917508 10 O s
Vector 92 Occ=0.000000D+00 E= 3.285633D-01
MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.729931 4 C s 43 -24.325185 2 C s
159 -14.898729 6 C s 162 9.486107 6 C pz
160 -8.206639 6 C px 198 7.125722 8 C s
303 6.957405 12 H s 131 6.130856 5 C px
104 5.347857 4 C pz 14 -4.480053 1 O s
Vector 93 Occ=0.000000D+00 E= 3.318257D-01
MO Center= -4.8D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.597874 4 C s 43 -9.996258 2 C s
162 -6.842983 6 C pz 178 5.746105 7 H s
130 5.253884 5 C s 256 -5.114808 10 O s
103 -4.592831 4 C py 39 -4.526960 2 C s
159 -4.496432 6 C s 160 4.092132 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410750D-01
MO Center= -8.1D-01, -5.9D-01, 5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.639531 8 C s 43 -9.009203 2 C s
161 8.603715 6 C py 103 8.436721 4 C py
314 -6.732027 13 H s 102 -6.631619 4 C px
160 -4.327163 6 C px 201 4.219355 8 C pz
130 -4.127224 5 C s 131 -4.040291 5 C px
Vector 95 Occ=0.000000D+00 E= 3.422793D-01
MO Center= -7.5D-01, -1.7D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.619613 4 C s 159 -18.227849 6 C s
198 16.774068 8 C s 130 -9.266818 5 C s
160 8.126595 6 C px 285 -7.163360 11 N s
161 4.871093 6 C py 102 4.610330 4 C px
256 -4.053813 10 O s 162 3.494525 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565599D-01
MO Center= -8.1D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.295731 11 N s 43 7.820382 2 C s
178 6.147215 7 H s 101 5.785183 4 C s
162 -5.735439 6 C pz 46 -5.453636 2 C pz
102 5.266975 4 C px 131 5.284383 5 C px
160 -4.950838 6 C px 159 -4.817150 6 C s
Vector 97 Occ=0.000000D+00 E= 3.655922D-01
MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.074351 2 C s 101 -13.020938 4 C s
285 13.046896 11 N s 130 -6.194481 5 C s
160 -5.374952 6 C px 104 -5.208998 4 C pz
103 4.277857 4 C py 303 3.743847 12 H s
353 -3.478090 17 H s 72 -3.235341 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773690D-01
MO Center= -6.0D-02, 8.4D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.161503 5 C s 198 -26.120337 8 C s
159 23.471195 6 C s 43 -17.570142 2 C s
101 16.117507 4 C s 161 -9.343286 6 C py
285 -8.288587 11 N s 178 -6.672881 7 H s
177 -6.400038 7 H s 46 6.284789 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.839699D-01
MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.966369 2 C s 130 -14.125450 5 C s
159 -12.121598 6 C s 198 7.808831 8 C s
72 -7.094019 3 O s 102 5.507437 4 C px
46 -5.110963 2 C pz 131 4.850009 5 C px
285 -4.824806 11 N s 324 4.434692 14 H s
Vector 100 Occ=0.000000D+00 E= 3.932175D-01
MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.358903 4 C s 159 -25.897154 6 C s
256 14.726054 10 O s 198 -13.690338 8 C s
131 12.797259 5 C px 102 10.662659 4 C px
285 10.121420 11 N s 162 9.353805 6 C pz
132 -8.260899 5 C py 130 -7.913751 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031146D-01
MO Center= -5.3D-01, -6.7D-01, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.962456 4 C s 159 -16.993716 6 C s
285 10.454428 11 N s 130 -10.269915 5 C s
162 8.750033 6 C pz 256 8.064122 10 O s
43 -7.177100 2 C s 132 -6.851814 5 C py
131 6.415201 5 C px 103 5.766396 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140735D-01
MO Center= -1.7D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.411459 4 C s 159 -21.565385 6 C s
198 -15.668194 8 C s 285 14.451745 11 N s
131 11.614292 5 C px 102 10.270517 4 C px
14 -9.289721 1 O s 43 9.250088 2 C s
161 -8.938361 6 C py 130 -7.069691 5 C s
Vector 103 Occ=0.000000D+00 E= 4.216321D-01
MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.016503 2 C s 101 -22.851344 4 C s
14 -14.595152 1 O s 303 8.740930 12 H s
159 7.706385 6 C s 39 7.498091 2 C s
227 -5.120653 9 O s 285 -4.475217 11 N s
45 -4.346434 2 C py 46 -3.918712 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350487D-01
MO Center= -2.0D-01, 2.6D-01, 6.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.829436 4 C s 159 -11.354806 6 C s
14 -5.963187 1 O s 102 4.923508 4 C px
130 -4.746467 5 C s 126 -4.711487 5 C s
132 -4.584629 5 C py 285 4.474200 11 N s
131 4.444396 5 C px 256 -3.069488 10 O s
Vector 105 Occ=0.000000D+00 E= 4.498636D-01
MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.012768 4 C s 285 8.364262 11 N s
256 -5.910622 10 O s 198 5.346927 8 C s
162 5.018156 6 C pz 159 -4.889133 6 C s
39 4.774843 2 C s 160 -4.734120 6 C px
43 -4.437565 2 C s 303 -4.444925 12 H s
Vector 106 Occ=0.000000D+00 E= 4.651440D-01
MO Center= -5.2D-01, 5.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.875322 2 C s 14 -8.091407 1 O s
198 -8.005311 8 C s 285 -6.577278 11 N s
39 6.112684 2 C s 103 5.816756 4 C py
227 5.592112 9 O s 132 -5.352159 5 C py
101 -5.086286 4 C s 160 4.693433 6 C px
Vector 107 Occ=0.000000D+00 E= 4.704788D-01
MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 34.046926 8 C s 159 -22.953399 6 C s
130 -20.702456 5 C s 101 12.189742 4 C s
97 10.413211 4 C s 200 8.298784 8 C py
161 7.639841 6 C py 227 -6.714552 9 O s
194 5.668298 8 C s 43 5.451452 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762891D-01
MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.819134 8 C s 256 -5.903809 10 O s
194 5.487314 8 C s 126 4.754551 5 C s
155 4.742749 6 C s 200 3.759197 8 C py
161 3.609473 6 C py 227 -3.568127 9 O s
353 3.406683 17 H s 285 -3.288569 11 N s
Vector 109 Occ=0.000000D+00 E= 4.957190D-01
MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.637050 3 O s 39 -5.643733 2 C s
43 -5.608314 2 C s 155 4.400369 6 C s
103 4.335412 4 C py 133 -4.347481 5 C pz
101 -4.205610 4 C s 194 -3.452756 8 C s
41 -3.434873 2 C py 344 -3.270166 16 H s
Vector 110 Occ=0.000000D+00 E= 5.043091D-01
MO Center= -1.2D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.876953 2 C s 155 9.106926 6 C s
194 -7.049362 8 C s 133 -5.830861 5 C pz
39 5.501172 2 C s 14 -5.090046 1 O s
344 -4.348671 16 H s 72 -3.946811 3 O s
131 3.699025 5 C px 159 -3.507469 6 C s
center of mass
--------------
x = -0.04528738 y = -0.02273940 z = 0.03816515
moments of inertia (a.u.)
------------------
1480.002838582018 515.821742317800 420.605044368907
515.821742317800 1522.370840104556 -315.241214524448
420.605044368907 -315.241214524448 2187.853360753002
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.104805 -0.183616 -0.183616 2.472037
1 0 1 0 0.109118 -0.575689 -0.575689 1.260495
1 0 0 1 -1.016085 -0.144577 -0.144577 -0.726931
2 2 0 0 -40.084579 -326.659476 -326.659476 613.234373
2 1 1 0 3.668162 132.511392 132.511392 -261.354622
2 1 0 1 5.549110 108.890851 108.890851 -212.232593
2 0 2 0 -54.026661 -306.258076 -306.258076 558.489490
2 0 1 1 -6.546949 -78.340533 -78.340533 150.134116
2 0 0 2 -46.783286 -134.703889 -134.703889 222.624493
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.246334 0.256229 2.757886 -0.000114 -0.000114 0.000064
2 C -2.872237 2.361815 1.410939 0.000070 0.000272 0.000043
3 O -3.112058 4.411507 2.341548 -0.000002 -0.000055 -0.000018
4 C -2.038743 1.997501 -1.314446 -0.000058 0.000144 -0.000081
5 C 0.850039 1.901399 -1.499659 -0.000056 -0.000181 0.000015
6 C 2.135210 -0.192319 0.049614 0.000297 0.000004 -0.000091
7 H 1.656464 0.051571 2.041417 -0.000093 -0.000033 0.000030
8 C 1.080381 -2.764122 -0.749114 -0.000296 0.000011 0.000086
9 O -0.995694 -3.485443 -0.140759 0.000131 0.000048 -0.000071
10 O 2.577060 -4.115710 -2.219092 0.000076 -0.000054 0.000070
11 N 4.860794 -0.146222 -0.412910 -0.000096 0.000087 0.000071
12 H -2.796815 -1.239806 1.777314 0.000065 -0.000079 -0.000020
13 H -2.704858 3.629729 -2.367629 -0.000001 -0.000007 0.000008
14 H -2.878946 0.301159 -2.117767 0.000051 -0.000068 0.000034
15 H 1.608748 3.701507 -0.837154 -0.000011 0.000022 -0.000016
16 H 1.400253 1.683608 -3.477024 0.000003 0.000035 -0.000006
17 H 4.151949 -3.157065 -2.360023 0.000006 0.000025 -0.000051
18 H 5.851632 -0.639398 1.146511 0.000023 -0.000030 -0.000031
19 H 5.446360 1.594435 -0.942873 0.000004 -0.000027 -0.000036
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.36 |
----------------------------------------
| WALL | 0.01 | 11.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -551.61763217 -5.8D-07 0.00019 0.00004 0.00240 0.00997 1203.3
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33744 0.00019
2 Stretch 1 12 0.97600 0.00009
3 Stretch 2 3 1.19795 -0.00006
4 Stretch 2 4 1.52042 0.00006
5 Stretch 4 5 1.53266 -0.00001
6 Stretch 4 13 1.08669 -0.00001
7 Stretch 4 14 1.08821 0.00002
8 Stretch 5 6 1.53695 -0.00001
9 Stretch 5 15 1.09156 0.00001
10 Stretch 5 16 1.09223 0.00000
11 Stretch 6 7 1.09169 0.00005
12 Stretch 6 8 1.53048 -0.00001
13 Stretch 6 11 1.46314 -0.00007
14 Stretch 8 9 1.20677 -0.00015
15 Stretch 8 10 1.32058 0.00005
16 Stretch 10 17 0.97850 0.00002
17 Stretch 11 18 1.01193 -0.00000
18 Stretch 11 19 1.01150 -0.00001
19 Bend 1 2 3 121.30207 0.00002
20 Bend 1 2 4 116.28444 -0.00005
21 Bend 2 1 12 110.87596 0.00001
22 Bend 2 4 5 110.74483 0.00002
23 Bend 2 4 13 106.95355 0.00000
24 Bend 2 4 14 110.89261 -0.00001
25 Bend 3 2 4 122.37612 0.00003
26 Bend 4 5 6 115.54046 0.00001
27 Bend 4 5 15 108.50360 -0.00002
28 Bend 4 5 16 109.30807 -0.00000
29 Bend 5 4 13 108.48801 0.00001
30 Bend 5 4 14 110.80345 -0.00003
31 Bend 5 6 7 109.09316 -0.00001
32 Bend 5 6 8 109.40981 -0.00001
33 Bend 5 6 11 109.56904 0.00000
34 Bend 6 5 15 107.15835 0.00000
35 Bend 6 5 16 108.48200 0.00000
36 Bend 6 8 9 122.65783 0.00002
37 Bend 6 8 10 115.18510 -0.00003
38 Bend 6 11 18 111.71920 0.00003
39 Bend 6 11 19 111.31835 0.00001
40 Bend 7 6 8 106.68584 -0.00002
41 Bend 7 6 11 112.84868 0.00002
42 Bend 8 6 11 109.15665 0.00001
43 Bend 8 10 17 105.95683 0.00001
44 Bend 9 8 10 122.12848 0.00001
45 Bend 13 4 14 108.83137 0.00002
46 Bend 15 5 16 107.56127 -0.00000
47 Bend 18 11 19 107.59110 -0.00000
48 Torsion 1 2 4 5 -89.80983 0.00001
49 Torsion 1 2 4 13 152.15847 -0.00001
50 Torsion 1 2 4 14 33.63223 -0.00003
51 Torsion 2 4 5 6 58.65493 -0.00002
52 Torsion 2 4 5 15 -61.65689 -0.00002
53 Torsion 2 4 5 16 -178.68241 -0.00000
54 Torsion 3 2 1 12 -173.78267 0.00001
55 Torsion 3 2 4 5 87.99182 0.00002
56 Torsion 3 2 4 13 -30.03988 0.00001
57 Torsion 3 2 4 14 -148.56611 -0.00001
58 Torsion 4 2 1 12 4.04444 0.00003
59 Torsion 4 5 6 7 -59.07756 0.00003
60 Torsion 4 5 6 8 57.28897 -0.00001
61 Torsion 4 5 6 11 176.92614 0.00001
62 Torsion 5 6 8 9 -74.52692 0.00002
63 Torsion 5 6 8 10 103.56464 0.00003
64 Torsion 5 6 11 18 146.06341 0.00001
65 Torsion 5 6 11 19 25.75441 -0.00001
66 Torsion 6 5 4 13 175.74718 -0.00000
67 Torsion 6 5 4 14 -64.83849 0.00000
68 Torsion 6 8 10 17 4.33558 -0.00003
69 Torsion 7 6 5 15 61.96373 0.00002
70 Torsion 7 6 5 16 177.82240 0.00001
71 Torsion 7 6 8 9 43.35662 -0.00001
72 Torsion 7 6 8 10 -138.55183 0.00000
73 Torsion 7 6 11 18 24.29410 0.00001
74 Torsion 7 6 11 19 -96.01490 -0.00001
75 Torsion 8 6 5 15 178.33027 -0.00002
76 Torsion 8 6 5 16 -65.81106 -0.00002
77 Torsion 8 6 11 18 -94.14423 0.00001
78 Torsion 8 6 11 19 145.54677 -0.00001
79 Torsion 9 8 6 11 165.58249 0.00001
80 Torsion 9 8 10 17 -177.56171 -0.00002
81 Torsion 10 8 6 11 -16.32595 0.00002
82 Torsion 11 6 5 15 -62.03257 -0.00000
83 Torsion 11 6 5 16 53.82610 -0.00000
84 Torsion 13 4 5 15 55.43536 -0.00000
85 Torsion 13 4 5 16 -61.59016 0.00001
86 Torsion 14 4 5 15 174.84969 0.00000
87 Torsion 14 4 5 16 57.82417 0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20398E-06
Largest S eigenvalue : 6.20398E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.20D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1189.4
Time prior to 1st pass: 1189.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176312655 -1.12D+03 1.39D-05 1.16D-05 1195.3
d= 0,ls=0.0,diis 2 -551.6176313955 -1.30D-07 1.37D-05 1.57D-05 1201.3
d= 0,ls=0.0,diis 3 -551.6176294801 1.92D-06 8.43D-06 3.89D-05 1207.2
d= 0,ls=0.0,diis 4 -551.6176327362 -3.26D-06 4.61D-07 1.58D-08 1213.1
d= 0,ls=0.0,diis 5 -551.6176327378 -1.56D-09 2.78D-07 1.60D-08 1219.0
Total DFT energy = -551.617632737805
One electron energy = -1889.454998696309
Coulomb energy = 836.337877082040
Exchange-Corr. energy = -71.666156576779
Nuclear repulsion energy = 573.165645453244
Numeric. integr. density = 78.000035731572
Total iterative time = 29.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056992D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264176D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397373 10 O s 219 0.250839 9 O s
252 0.245245 10 O s 190 0.228676 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226666D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390463 1 O s 64 0.263209 3 O s
10 0.234751 1 O s 35 0.233317 2 C s
68 0.154690 3 O s
Vector 13 Occ=2.000000D+00 E=-1.175093D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403898 9 O s 248 -0.307666 10 O s
223 0.298136 9 O s 252 -0.200839 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138880D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395063 3 O s 6 -0.330105 1 O s
68 0.271147 3 O s 10 -0.214350 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053159D+00
MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419102 11 N s 281 0.227517 11 N s
151 0.223572 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240716D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304922 5 C s 93 0.265805 4 C s
277 -0.173925 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335744D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288353 6 C s 93 0.263474 4 C s
190 -0.162194 8 C s 277 0.162182 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588334D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298226 5 C s 190 -0.204196 8 C s
93 -0.167304 4 C s 35 -0.163438 2 C s
Vector 19 Occ=2.000000D+00 E=-7.218333D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.258812 10 O px 190 -0.191049 8 C s
245 0.174148 10 O px 253 0.164551 10 O px
155 0.155401 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957413D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285076 1 O py 35 0.250317 2 C s
4 0.191783 1 O py 12 0.175722 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435506D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155435 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231954D-01
MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167439 11 N pz 362 0.162907 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028818D-01
MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181427 11 N px 152 0.167713 6 C px
Vector 24 Occ=2.000000D+00 E=-5.916200D-01
MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177910 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773120D-01
MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201828 9 O px 101 0.154507 4 C s
224 0.150650 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535127D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176836 10 O pz 191 0.173524 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423786D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.248261 4 C s 9 -0.185777 1 O pz
66 0.158183 3 O py 159 -0.155568 6 C s
43 -0.151835 2 C s
Vector 28 Occ=2.000000D+00 E=-5.319175D-01
MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225026 4 C s 159 -0.175522 6 C s
36 -0.162627 2 C px
Vector 29 Occ=2.000000D+00 E=-5.220714D-01
MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171953 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940165D-01
MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.175018 5 C s 159 0.159860 6 C s
Vector 31 Occ=2.000000D+00 E=-4.792857D-01
MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.250268 6 C s 130 0.238299 5 C s
198 -0.217111 8 C s 250 0.177377 10 O py
Vector 32 Occ=2.000000D+00 E=-4.633424D-01
MO Center= 2.5D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172087 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484750D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221286 5 C px 94 0.210400 4 C px
127 -0.182728 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303142D-01
MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203805 1 O pz 13 0.164365 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.178246D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358907 4 C s 159 -0.336863 6 C s
222 -0.248668 9 O pz 251 0.228220 10 O pz
226 -0.224065 9 O pz 255 0.214357 10 O pz
130 -0.206881 5 C s 218 -0.166425 9 O pz
155 -0.154810 6 C s 247 0.152467 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.997734D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.204147 11 N pz 284 0.198205 11 N pz
221 0.195742 9 O py 225 0.188890 9 O py
283 0.156624 11 N py 281 -0.153601 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882633D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286730 3 O px 7 0.260928 1 O px
11 0.255812 1 O px 69 -0.251357 3 O px
61 -0.191655 3 O px 3 0.175503 1 O px
Vector 38 Occ=2.000000D+00 E=-3.625399D-01
MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.221564 9 O py 225 0.219141 9 O py
281 0.185457 11 N s 155 0.169395 6 C s
280 -0.165008 11 N pz 284 -0.162847 11 N pz
279 -0.159601 11 N py 283 -0.160328 11 N py
217 0.151345 9 O py
Vector 39 Occ=2.000000D+00 E=-3.475541D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.445990 4 C s 67 -0.343504 3 O pz
71 -0.316657 3 O pz 159 -0.282233 6 C s
63 -0.233491 3 O pz 43 -0.198063 2 C s
Vector 40 Occ=0.000000D+00 E=-2.272753D-02
MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.849523 2 C s 159 1.744253 6 C s
160 1.381069 6 C px 364 -1.187549 18 H s
130 1.130601 5 C s 374 -1.047430 19 H s
198 0.865702 8 C s 344 -0.774187 16 H s
334 -0.703637 15 H s 101 -0.671558 4 C s
Vector 41 Occ=0.000000D+00 E=-3.273004D-03
MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.438169 4 C s 344 -2.288481 16 H s
198 2.225291 8 C s 314 -1.670833 13 H s
159 -1.387488 6 C s 364 1.222628 18 H s
178 1.125097 7 H s 133 -0.855314 5 C pz
161 0.847661 6 C py 103 0.601751 4 C py
Vector 42 Occ=0.000000D+00 E= 5.694561D-03
MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.466843 8 C s 334 2.344048 15 H s
161 1.783631 6 C py 130 -1.742875 5 C s
354 -1.436735 17 H s 131 -1.409914 5 C px
133 -1.407716 5 C pz 159 -1.381319 6 C s
43 -1.368056 2 C s 344 -1.311224 16 H s
Vector 43 Occ=0.000000D+00 E= 8.063208D-03
MO Center= 6.8D-01, 1.6D-01, -1.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.037245 8 C s 178 2.941084 7 H s
374 -1.911918 19 H s 43 -1.873934 2 C s
162 -1.643526 6 C pz 130 1.270456 5 C s
200 -1.213925 8 C py 324 1.103528 14 H s
314 0.974062 13 H s 159 0.957176 6 C s
Vector 44 Occ=0.000000D+00 E= 1.929922D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.142801 4 C s 354 2.089614 17 H s
314 -1.857457 13 H s 159 -1.216445 6 C s
198 -1.208229 8 C s 199 -0.996515 8 C px
103 0.798758 4 C py 324 -0.779364 14 H s
43 0.765243 2 C s 131 0.750990 5 C px
Vector 45 Occ=0.000000D+00 E= 3.239459D-02
MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.120631 6 C s 101 -6.650405 4 C s
198 -5.633177 8 C s 130 5.595483 5 C s
324 3.879161 14 H s 314 -3.095295 13 H s
103 3.006001 4 C py 344 -2.904411 16 H s
374 2.316005 19 H s 131 -2.199751 5 C px
Vector 46 Occ=0.000000D+00 E= 3.324605D-02
MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.652962 4 C s 159 -5.090818 6 C s
178 4.081269 7 H s 160 3.555306 6 C px
344 3.065972 16 H s 314 -2.548922 13 H s
133 2.124080 5 C pz 364 -2.125467 18 H s
43 -1.902575 2 C s 130 -1.880610 5 C s
Vector 47 Occ=0.000000D+00 E= 3.629172D-02
MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.712354 4 C s 198 -5.429074 8 C s
43 -3.826119 2 C s 314 3.434381 13 H s
334 3.304332 15 H s 324 -2.703382 14 H s
344 -2.670208 16 H s 130 2.577723 5 C s
103 -2.510041 4 C py 354 2.360486 17 H s
Vector 48 Occ=0.000000D+00 E= 4.708671D-02
MO Center= -1.0D-01, -7.1D-02, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.571553 2 C s 198 6.242480 8 C s
130 -5.463640 5 C s 101 -5.015041 4 C s
334 4.660790 15 H s 324 4.518047 14 H s
103 3.162156 4 C py 304 -3.097297 12 H s
344 -3.075949 16 H s 161 2.888422 6 C py
Vector 49 Occ=0.000000D+00 E= 4.953281D-02
MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.978003 4 C s 178 -4.225411 7 H s
131 3.253368 5 C px 162 3.155103 6 C pz
344 -3.158376 16 H s 132 -3.022445 5 C py
334 2.817690 15 H s 102 1.954878 4 C px
133 -1.661478 5 C pz 200 -1.598405 8 C py
Vector 50 Occ=0.000000D+00 E= 5.492542D-02
MO Center= -2.6D-01, 5.5D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.456762 2 C s 198 -3.619022 8 C s
285 3.382608 11 N s 334 3.180242 15 H s
160 -2.899093 6 C px 178 -2.676902 7 H s
200 -2.381810 8 C py 131 2.338374 5 C px
324 2.272953 14 H s 132 -2.231345 5 C py
Vector 51 Occ=0.000000D+00 E= 6.713593D-02
MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.493086 8 C s 43 -5.623259 2 C s
178 -4.480349 7 H s 159 -3.818474 6 C s
101 3.638378 4 C s 314 -3.549042 13 H s
161 3.477452 6 C py 130 -3.449787 5 C s
334 3.200396 15 H s 364 3.140223 18 H s
Vector 52 Occ=0.000000D+00 E= 7.890058D-02
MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.526306 11 N s 101 -5.337861 4 C s
131 -3.962622 5 C px 160 -3.479348 6 C px
178 3.028528 7 H s 198 -2.855882 8 C s
324 -2.815328 14 H s 374 2.083977 19 H s
200 -2.005331 8 C py 130 -1.941717 5 C s
Vector 53 Occ=0.000000D+00 E= 8.281900D-02
MO Center= -1.1D+00, 3.1D-01, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.100022 4 C s 43 -11.140445 2 C s
130 4.081654 5 C s 46 3.563981 2 C pz
104 3.325571 4 C pz 162 3.241734 6 C pz
160 -3.199481 6 C px 200 -3.203291 8 C py
45 3.138507 2 C py 285 2.710256 11 N s
Vector 54 Occ=0.000000D+00 E= 9.087260D-02
MO Center= 7.3D-02, -1.5D-01, -5.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.534791 4 C s 159 -8.366967 6 C s
43 -7.624022 2 C s 160 -7.473838 6 C px
285 6.312674 11 N s 324 3.918991 14 H s
178 3.857547 7 H s 130 -3.050348 5 C s
198 -2.848974 8 C s 314 -2.754586 13 H s
Vector 55 Occ=0.000000D+00 E= 9.475755D-02
MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.984774 8 C s 43 9.214906 2 C s
130 -8.173217 5 C s 161 7.922041 6 C py
101 -6.854526 4 C s 104 -5.392059 4 C pz
200 3.715093 8 C py 159 -3.449957 6 C s
199 3.132804 8 C px 324 -2.839569 14 H s
Vector 56 Occ=0.000000D+00 E= 9.944662D-02
MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.613159 6 C s 101 6.434784 4 C s
43 4.282013 2 C s 130 -3.938952 5 C s
161 -3.665625 6 C py 131 3.152340 5 C px
102 3.130899 4 C px 200 2.787909 8 C py
72 -2.678023 3 O s 44 1.757569 2 C px
Vector 57 Occ=0.000000D+00 E= 1.040965D-01
MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.655697 4 C s 159 -9.568686 6 C s
131 8.146372 5 C px 162 5.531371 6 C pz
102 4.582459 4 C px 43 -3.873511 2 C s
201 -3.664336 8 C pz 161 -3.592280 6 C py
46 3.152825 2 C pz 178 -2.538096 7 H s
Vector 58 Occ=0.000000D+00 E= 1.097071D-01
MO Center= 5.8D-01, 2.3D-01, -8.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.090943 6 C s 130 15.472481 5 C s
198 -14.242800 8 C s 101 -11.384219 4 C s
160 7.916432 6 C px 285 -7.231794 11 N s
162 -5.506055 6 C pz 199 -5.062188 8 C px
102 -4.675601 4 C px 200 -4.214234 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184554D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.117444 8 C s 43 10.783249 2 C s
161 4.519154 6 C py 314 -4.210437 13 H s
101 -4.035707 4 C s 132 3.916696 5 C py
133 -3.689739 5 C pz 334 -3.655911 15 H s
344 -3.629739 16 H s 200 3.253720 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235491D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.999356 4 C s 159 -15.865255 6 C s
131 8.634091 5 C px 178 7.579676 7 H s
130 -7.032490 5 C s 43 -4.832222 2 C s
162 -3.548780 6 C pz 102 3.398964 4 C px
304 2.560495 12 H s 133 2.430367 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304144D-01
MO Center= 5.6D-01, 4.2D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.479285 8 C s 43 17.136941 2 C s
104 -8.552133 4 C pz 161 -8.176177 6 C py
159 7.591910 6 C s 131 7.131080 5 C px
101 -5.813960 4 C s 178 -5.762469 7 H s
130 5.367186 5 C s 133 4.996567 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354505D-01
MO Center= -6.5D-01, 9.1D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.793262 8 C s 130 -7.807079 5 C s
178 6.484119 7 H s 101 -5.650045 4 C s
132 5.547414 5 C py 159 -5.170411 6 C s
161 5.173296 6 C py 334 -4.773793 15 H s
43 4.600306 2 C s 102 4.181272 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398451D-01
MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.653119 8 C s 159 24.987593 6 C s
130 19.182331 5 C s 101 -17.426736 4 C s
161 -10.958601 6 C py 162 -9.325943 6 C pz
131 -8.292770 5 C px 285 -7.155651 11 N s
133 6.817673 5 C pz 199 -6.820240 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438440D-01
MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.324028 8 C s 101 21.319522 4 C s
159 -18.212651 6 C s 43 -16.440276 2 C s
130 -11.380328 5 C s 161 7.889186 6 C py
46 6.633689 2 C pz 200 6.567387 8 C py
104 5.434947 4 C pz 344 5.299631 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476990D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.442799 14 H s 103 8.152732 4 C py
101 -7.703414 4 C s 130 -5.711805 5 C s
314 -4.591562 13 H s 43 4.040927 2 C s
199 4.034927 8 C px 344 3.946013 16 H s
162 -3.435909 6 C pz 133 3.223834 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.510867D-01
MO Center= 1.0D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.140304 4 C s 178 -8.006945 7 H s
162 7.679096 6 C pz 43 -7.604692 2 C s
132 -6.616793 5 C py 103 6.276316 4 C py
160 6.087327 6 C px 285 -5.537275 11 N s
133 -5.136422 5 C pz 314 -4.889853 13 H s
Vector 67 Occ=0.000000D+00 E= 1.617555D-01
MO Center= -1.6D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.232755 4 C s 198 8.537343 8 C s
344 7.756134 16 H s 324 -6.995623 14 H s
132 6.933931 5 C py 159 -5.970854 6 C s
133 5.331439 5 C pz 334 -5.078498 15 H s
160 4.949831 6 C px 43 -4.355078 2 C s
Vector 68 Occ=0.000000D+00 E= 1.654016D-01
MO Center= -1.7D-01, 4.0D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.730617 2 C s 198 -15.556771 8 C s
102 12.522682 4 C px 161 -9.336282 6 C py
159 -8.935072 6 C s 160 8.729024 6 C px
131 7.485571 5 C px 46 -7.019328 2 C pz
133 6.054664 5 C pz 130 -5.649963 5 C s
Vector 69 Occ=0.000000D+00 E= 1.681939D-01
MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.568177 4 C s 159 -18.177445 6 C s
43 -16.018317 2 C s 131 7.468384 5 C px
161 -5.877020 6 C py 102 5.622270 4 C px
198 -5.548326 8 C s 104 4.932148 4 C pz
133 4.252998 5 C pz 46 3.773887 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741732D-01
MO Center= 2.1D-01, 8.3D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.598629 2 C s 130 -24.016416 5 C s
159 -21.002718 6 C s 198 15.109456 8 C s
131 9.042469 5 C px 102 8.431647 4 C px
334 6.870097 15 H s 132 -6.248791 5 C py
324 5.438972 14 H s 103 5.370639 4 C py
Vector 71 Occ=0.000000D+00 E= 1.814620D-01
MO Center= 9.5D-01, 1.6D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.056948 4 C s 43 -19.059890 2 C s
159 -14.465446 6 C s 132 -9.581528 5 C py
104 8.035504 4 C pz 103 7.136665 4 C py
131 6.254969 5 C px 162 5.981359 6 C pz
334 4.908651 15 H s 161 4.477013 6 C py
Vector 72 Occ=0.000000D+00 E= 1.984667D-01
MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.461209 4 C s 159 -24.106150 6 C s
131 13.494421 5 C px 130 -11.047926 5 C s
102 9.351275 4 C px 198 6.233336 8 C s
178 6.193727 7 H s 133 3.865453 5 C pz
334 -3.774533 15 H s 132 -2.881449 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028392D-01
MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.871044 4 C s 159 -33.216964 6 C s
198 19.972231 8 C s 130 -18.230547 5 C s
131 15.510922 5 C px 162 12.266018 6 C pz
43 -9.556561 2 C s 102 9.029957 4 C px
285 6.981147 11 N s 178 -6.585112 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130401D-01
MO Center= 1.0D+00, 9.9D-03, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.927068 4 C s 43 -28.186107 2 C s
198 -27.420439 8 C s 130 12.325513 5 C s
132 -10.335999 5 C py 161 -10.223202 6 C py
285 9.002467 11 N s 162 8.706271 6 C pz
104 8.527201 4 C pz 131 8.194589 5 C px
Vector 75 Occ=0.000000D+00 E= 2.187300D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.697323 8 C s 101 13.751275 4 C s
285 -9.098955 11 N s 160 7.459509 6 C px
162 7.344700 6 C pz 178 -7.209164 7 H s
43 -7.141882 2 C s 155 6.288982 6 C s
200 5.085646 8 C py 159 -4.449112 6 C s
Vector 76 Occ=0.000000D+00 E= 2.264136D-01
MO Center= 3.3D-01, 8.9D-02, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.502264 2 C s 159 -6.575294 6 C s
161 -6.405997 6 C py 101 6.352890 4 C s
198 -6.034771 8 C s 131 4.415907 5 C px
102 4.188701 4 C px 162 -4.150960 6 C pz
14 -4.020671 1 O s 130 -4.005026 5 C s
Vector 77 Occ=0.000000D+00 E= 2.337326D-01
MO Center= -2.8D-01, -6.7D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.125310 8 C s 130 -10.827536 5 C s
159 -9.013719 6 C s 161 7.708110 6 C py
43 5.566841 2 C s 133 -4.677168 5 C pz
194 -3.726016 8 C s 160 3.464151 6 C px
200 3.297616 8 C py 126 2.617965 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420641D-01
MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.674813 4 C s 43 13.706373 2 C s
198 10.032096 8 C s 104 -8.336899 4 C pz
130 -8.023385 5 C s 132 7.021515 5 C py
133 6.233062 5 C pz 334 -4.546949 15 H s
343 3.829401 16 H s 344 3.807156 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453369D-01
MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.454682 2 C s 101 -11.652728 4 C s
159 5.412937 6 C s 39 5.199858 2 C s
285 5.142630 11 N s 198 -4.891393 8 C s
14 -4.632902 1 O s 194 -4.570461 8 C s
46 -3.127861 2 C pz 227 2.883370 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547492D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.494036 8 C s 43 -11.862092 2 C s
161 8.297618 6 C py 285 -5.421706 11 N s
101 4.695033 4 C s 103 4.711249 4 C py
133 -4.464154 5 C pz 131 -3.948164 5 C px
104 3.725206 4 C pz 160 3.655693 6 C px
Vector 81 Occ=0.000000D+00 E= 2.621473D-01
MO Center= 9.5D-02, 1.0D+00, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.974956 2 C s 101 -14.465976 4 C s
130 -10.447702 5 C s 131 9.965891 5 C px
104 -9.343471 4 C pz 46 -7.691104 2 C pz
344 -6.563429 16 H s 102 6.359129 4 C px
14 -5.951714 1 O s 44 5.844384 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654103D-01
MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.334739 6 C s 130 14.207475 5 C s
101 -12.871121 4 C s 198 -10.865098 8 C s
285 -9.382988 11 N s 103 7.616332 4 C py
126 -5.432680 5 C s 132 -5.407515 5 C py
43 5.057422 2 C s 178 -5.072639 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728779D-01
MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.602952 6 C s 285 -9.925116 11 N s
101 -8.952086 4 C s 178 -6.124261 7 H s
131 -6.077885 5 C px 130 5.878019 5 C s
160 5.820738 6 C px 198 4.678876 8 C s
133 -4.195337 5 C pz 161 3.947937 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826385D-01
MO Center= 3.0D-01, -6.8D-01, 9.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.470897 4 C s 159 -25.397066 6 C s
43 -19.251564 2 C s 198 16.363308 8 C s
130 -11.472256 5 C s 162 9.147703 6 C pz
104 8.827804 4 C pz 161 8.802910 6 C py
285 7.008468 11 N s 131 6.257253 5 C px
Vector 85 Occ=0.000000D+00 E= 2.905782D-01
MO Center= 3.3D-01, -2.5D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.409138 8 C s 159 -23.281317 6 C s
130 -18.772869 5 C s 101 18.264808 4 C s
285 13.929970 11 N s 162 12.211987 6 C pz
160 -10.277959 6 C px 43 -8.348669 2 C s
161 7.921408 6 C py 178 -7.657970 7 H s
Vector 86 Occ=0.000000D+00 E= 2.946629D-01
MO Center= -3.5D-01, 9.0D-02, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.509228 4 C s 159 -34.689841 6 C s
198 22.783289 8 C s 130 -18.569209 5 C s
43 -12.419340 2 C s 285 7.021861 11 N s
131 6.860638 5 C px 200 6.343528 8 C py
102 5.629582 4 C px 104 4.649796 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011959D-01
MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.828988 4 C s 43 -13.212762 2 C s
160 -8.147463 6 C px 103 7.535751 4 C py
285 7.198685 11 N s 198 -6.470935 8 C s
324 6.074736 14 H s 132 -5.815176 5 C py
159 -5.380703 6 C s 162 5.339628 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077114D-01
MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.698105 11 N s 198 -4.805667 8 C s
131 -4.246909 5 C px 200 -4.262793 8 C py
353 -3.863931 17 H s 103 -3.245378 4 C py
101 -3.046937 4 C s 363 -3.060346 18 H s
159 2.940585 6 C s 43 2.683286 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112222D-01
MO Center= -2.3D-01, -7.2D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.956851 4 C s 159 -11.974619 6 C s
198 11.203653 8 C s 160 6.544588 6 C px
285 -6.418522 11 N s 43 -6.222784 2 C s
161 6.106550 6 C py 103 -5.707510 4 C py
130 -5.314137 5 C s 303 5.058382 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158976D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.971275 4 C s 159 -8.985725 6 C s
43 -8.627267 2 C s 160 7.018172 6 C px
198 4.655166 8 C s 130 -4.523185 5 C s
14 3.815285 1 O s 324 -3.743122 14 H s
39 -3.673820 2 C s 304 3.596372 12 H s
Vector 91 Occ=0.000000D+00 E= 3.229540D-01
MO Center= -3.0D-01, -2.8D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.149581 4 C s 162 8.308385 6 C pz
198 -7.640484 8 C s 159 -6.862871 6 C s
43 -6.425681 2 C s 161 -4.499290 6 C py
324 -4.499567 14 H s 178 -4.128325 7 H s
103 -3.960148 4 C py 256 3.922333 10 O s
Vector 92 Occ=0.000000D+00 E= 3.285748D-01
MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.708785 4 C s 43 -24.291702 2 C s
159 -14.881052 6 C s 162 9.494282 6 C pz
160 -8.182268 6 C px 198 7.113042 8 C s
303 6.958684 12 H s 131 6.130253 5 C px
104 5.338342 4 C pz 14 -4.477885 1 O s
Vector 93 Occ=0.000000D+00 E= 3.318103D-01
MO Center= -5.1D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.639567 4 C s 43 -10.056317 2 C s
162 -6.832504 6 C pz 178 5.743582 7 H s
130 5.274149 5 C s 256 -5.109528 10 O s
103 -4.595382 4 C py 39 -4.529036 2 C s
159 -4.495285 6 C s 160 4.077597 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410746D-01
MO Center= -8.1D-01, -5.8D-01, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.482979 8 C s 43 -9.016586 2 C s
161 8.561365 6 C py 103 8.401325 4 C py
102 -6.685364 4 C px 314 -6.707134 13 H s
160 -4.444914 6 C px 201 4.203198 8 C pz
131 -4.062941 5 C px 130 -4.029178 5 C s
Vector 95 Occ=0.000000D+00 E= 3.422622D-01
MO Center= -7.4D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.621540 4 C s 159 -18.252623 6 C s
198 16.930650 8 C s 130 -9.320265 5 C s
160 8.078280 6 C px 285 -7.132922 11 N s
161 4.964208 6 C py 102 4.533710 4 C px
256 -4.052499 10 O s 162 3.494260 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565741D-01
MO Center= -8.1D-01, 9.1D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.296509 11 N s 43 7.831261 2 C s
178 6.158474 7 H s 101 5.783811 4 C s
162 -5.743892 6 C pz 46 -5.457591 2 C pz
102 5.271974 4 C px 131 5.286368 5 C px
160 -4.943201 6 C px 159 -4.839010 6 C s
Vector 97 Occ=0.000000D+00 E= 3.655822D-01
MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.098423 2 C s 101 -13.059528 4 C s
285 13.050004 11 N s 130 -6.202903 5 C s
160 -5.379526 6 C px 104 -5.219370 4 C pz
103 4.279628 4 C py 303 3.750038 12 H s
353 -3.475599 17 H s 72 -3.236748 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773590D-01
MO Center= -5.9D-02, 8.4D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.120449 5 C s 198 -26.111804 8 C s
159 23.434125 6 C s 43 -17.523340 2 C s
101 16.123369 4 C s 161 -9.341336 6 C py
285 -8.277252 11 N s 178 -6.664130 7 H s
177 -6.394430 7 H s 46 6.271095 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.839986D-01
MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.011582 2 C s 130 -14.170452 5 C s
159 -12.122671 6 C s 198 7.869940 8 C s
72 -7.094543 3 O s 102 5.497044 4 C px
46 -5.124356 2 C pz 131 4.828840 5 C px
285 -4.821757 11 N s 324 4.433353 14 H s
Vector 100 Occ=0.000000D+00 E= 3.932038D-01
MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.303634 4 C s 159 -25.888568 6 C s
256 14.719699 10 O s 198 -13.646927 8 C s
131 12.794099 5 C px 102 10.661788 4 C px
285 10.098017 11 N s 162 9.362968 6 C pz
132 -8.246699 5 C py 130 -7.955108 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031131D-01
MO Center= -5.3D-01, -6.6D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.941511 4 C s 159 -17.002699 6 C s
285 10.440634 11 N s 130 -10.307147 5 C s
162 8.757718 6 C pz 256 8.066364 10 O s
43 -7.181436 2 C s 132 -6.845494 5 C py
131 6.409801 5 C px 103 5.773336 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140880D-01
MO Center= -1.7D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.525733 4 C s 159 -21.630166 6 C s
198 -15.690078 8 C s 285 14.484787 11 N s
131 11.640279 5 C px 102 10.291653 4 C px
14 -9.281949 1 O s 43 9.195326 2 C s
161 -8.939956 6 C py 130 -7.096653 5 C s
Vector 103 Occ=0.000000D+00 E= 4.215949D-01
MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.000621 2 C s 101 -22.831725 4 C s
14 -14.595662 1 O s 303 8.745076 12 H s
159 7.675771 6 C s 39 7.488998 2 C s
227 -5.121913 9 O s 285 -4.466314 11 N s
45 -4.344273 2 C py 46 -3.916109 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350607D-01
MO Center= -2.0D-01, 2.6D-01, 6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.845881 4 C s 159 -11.345924 6 C s
14 -5.946519 1 O s 102 4.911199 4 C px
126 -4.715455 5 C s 130 -4.735074 5 C s
132 -4.587609 5 C py 285 4.462815 11 N s
131 4.436023 5 C px 256 -3.070085 10 O s
Vector 105 Occ=0.000000D+00 E= 4.498278D-01
MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.013711 4 C s 285 8.369594 11 N s
256 -5.915534 10 O s 198 5.372165 8 C s
162 5.016308 6 C pz 159 -4.888126 6 C s
39 4.766606 2 C s 160 -4.743061 6 C px
43 -4.447044 2 C s 303 -4.436245 12 H s
Vector 106 Occ=0.000000D+00 E= 4.651463D-01
MO Center= -5.2D-01, 4.9D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.887197 2 C s 14 -8.099888 1 O s
198 -8.131705 8 C s 285 -6.558530 11 N s
39 6.134216 2 C s 103 5.808276 4 C py
227 5.623994 9 O s 132 -5.375365 5 C py
101 -5.141442 4 C s 160 4.682064 6 C px
Vector 107 Occ=0.000000D+00 E= 4.704454D-01
MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 34.057426 8 C s 159 -22.929123 6 C s
130 -20.708205 5 C s 101 12.134190 4 C s
97 10.404558 4 C s 200 8.298481 8 C py
161 7.647432 6 C py 227 -6.702718 9 O s
194 5.685447 8 C s 43 5.508273 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762975D-01
MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.746344 8 C s 256 -5.898608 10 O s
194 5.462213 8 C s 126 4.749007 5 C s
155 4.763452 6 C s 200 3.739671 8 C py
161 3.591418 6 C py 227 -3.543295 9 O s
353 3.406902 17 H s 285 -3.287221 11 N s
Vector 109 Occ=0.000000D+00 E= 4.957247D-01
MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.627326 3 O s 39 -5.636556 2 C s
43 -5.595634 2 C s 155 4.417673 6 C s
133 -4.357075 5 C pz 103 4.318733 4 C py
101 -4.188802 4 C s 194 -3.480008 8 C s
41 -3.434372 2 C py 344 -3.279390 16 H s
Vector 110 Occ=0.000000D+00 E= 5.042831D-01
MO Center= -1.4D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.874145 2 C s 155 9.085173 6 C s
194 -7.056155 8 C s 133 -5.817155 5 C pz
39 5.522860 2 C s 14 -5.080916 1 O s
344 -4.339891 16 H s 72 -3.965473 3 O s
131 3.695163 5 C px 159 -3.497579 6 C s
center of mass
--------------
x = -0.04527407 y = -0.02267856 z = 0.03808587
moments of inertia (a.u.)
------------------
1479.956908631686 515.797743789522 420.588056626824
515.797743789522 1522.366225279922 -315.176083856415
420.588056626824 -315.176083856415 2187.660512382499
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.104110 -0.184390 -0.184390 2.472889
1 0 1 0 0.110271 -0.577242 -0.577242 1.264754
1 0 0 1 -1.015422 -0.141529 -0.141529 -0.732364
2 2 0 0 -40.084522 -326.640460 -326.640460 613.196399
2 1 1 0 3.666968 132.504305 132.504305 -261.341642
2 1 0 1 5.549481 108.886016 108.886016 -212.222551
2 0 2 0 -54.017589 -306.222801 -306.222801 558.428014
2 0 1 1 -6.542125 -78.323438 -78.323438 150.104751
2 0 0 2 -46.783045 -134.723453 -134.723453 222.663861
Line search:
step= 1.00 grad=-5.3D-07 hess=-3.4D-08 energy= -551.617633 mode=accept
new step= 1.00 predicted energy= -551.617633
--------
Step 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.71753709 0.13581952 1.45966381
2 C 6.0000 -1.51992169 1.24971731 0.74646514
3 O 8.0000 -1.64711992 2.33452086 1.23854990
4 C 6.0000 -1.07881646 1.05680836 -0.69571313
5 C 6.0000 0.44992113 1.00617210 -0.79358953
6 C 6.0000 1.12991781 -0.10177147 0.02636332
7 H 1.0000 0.87677844 0.02751777 1.08036812
8 C 6.0000 0.57175493 -1.46263490 -0.39632222
9 O 8.0000 -0.52664104 -1.84461441 -0.07380706
10 O 8.0000 1.36325198 -2.17741479 -1.17511343
11 N 7.0000 2.57231167 -0.07749916 -0.21838352
12 H 1.0000 -1.48013749 -0.65600108 0.94087351
13 H 1.0000 -1.43141847 1.92053585 -1.25299216
14 H 1.0000 -1.52347531 0.15916700 -1.12081056
15 H 1.0000 0.85111976 1.95883816 -0.44292445
16 H 1.0000 0.74128261 0.89085995 -1.83990101
17 H 1.0000 2.19678138 -1.67034343 -1.24954808
18 H 1.0000 3.09646338 -0.33878992 0.60684021
19 H 1.0000 2.88225488 0.84375111 -0.49833854
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.1656454532
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.4728891992 1.2647540765 -0.7323639393
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20398E-06
Largest S eigenvalue : 6.20398E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.20D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1219.2
Time prior to 1st pass: 1219.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176327393 -1.12D+03 5.84D-08 1.51D-09 1225.1
d= 0,ls=0.0,diis 2 -551.6176327393 -1.89D-11 5.79D-08 1.60D-09 1231.0
Total DFT energy = -551.617632739283
One electron energy = -1889.455030487835
Coulomb energy = 836.337882945501
Exchange-Corr. energy = -71.666130650192
Nuclear repulsion energy = 573.165645453244
Numeric. integr. density = 78.000035731298
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056992D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264176D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397369 10 O s 219 0.250844 9 O s
252 0.245242 10 O s 190 0.228677 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226667D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390465 1 O s 64 0.263207 3 O s
10 0.234752 1 O s 35 0.233317 2 C s
68 0.154689 3 O s
Vector 13 Occ=2.000000D+00 E=-1.175093D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403895 9 O s 248 -0.307671 10 O s
223 0.298135 9 O s 252 -0.200842 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138880D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395064 3 O s 6 -0.330104 1 O s
68 0.271148 3 O s 10 -0.214349 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053159D+00
MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419102 11 N s 281 0.227517 11 N s
151 0.223572 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240716D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304922 5 C s 93 0.265805 4 C s
277 -0.173925 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335744D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288353 6 C s 93 0.263474 4 C s
190 -0.162195 8 C s 277 0.162182 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588333D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298226 5 C s 190 -0.204196 8 C s
93 -0.167304 4 C s 35 -0.163439 2 C s
Vector 19 Occ=2.000000D+00 E=-7.218329D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.258811 10 O px 190 -0.191050 8 C s
245 0.174147 10 O px 253 0.164550 10 O px
155 0.155401 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957414D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285076 1 O py 35 0.250316 2 C s
4 0.191783 1 O py 12 0.175722 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435504D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155435 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231954D-01
MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167439 11 N pz 362 0.162906 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028821D-01
MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181424 11 N px 152 0.167711 6 C px
Vector 24 Occ=2.000000D+00 E=-5.916199D-01
MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177910 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773124D-01
MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201829 9 O px 101 0.154508 4 C s
224 0.150651 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535129D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176834 10 O pz 191 0.173524 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423786D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.248260 4 C s 9 -0.185778 1 O pz
66 0.158182 3 O py 159 -0.155567 6 C s
43 -0.151835 2 C s
Vector 28 Occ=2.000000D+00 E=-5.319175D-01
MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225024 4 C s 159 -0.175519 6 C s
36 -0.162629 2 C px
Vector 29 Occ=2.000000D+00 E=-5.220712D-01
MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171953 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940165D-01
MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.175019 5 C s 159 0.159862 6 C s
Vector 31 Occ=2.000000D+00 E=-4.792856D-01
MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.250266 6 C s 130 0.238298 5 C s
198 -0.217110 8 C s 250 0.177377 10 O py
Vector 32 Occ=2.000000D+00 E=-4.633424D-01
MO Center= 2.5D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172088 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484750D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221286 5 C px 94 0.210400 4 C px
127 -0.182728 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303142D-01
MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203804 1 O pz 13 0.164365 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.178251D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358909 4 C s 159 -0.336863 6 C s
222 -0.248670 9 O pz 251 0.228220 10 O pz
226 -0.224067 9 O pz 255 0.214357 10 O pz
130 -0.206880 5 C s 218 -0.166426 9 O pz
155 -0.154811 6 C s 247 0.152466 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.997738D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.204144 11 N pz 284 0.198202 11 N pz
221 0.195747 9 O py 225 0.188894 9 O py
283 0.156621 11 N py 281 -0.153598 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882632D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286730 3 O px 7 0.260928 1 O px
11 0.255812 1 O px 69 -0.251357 3 O px
61 -0.191655 3 O px 3 0.175502 1 O px
Vector 38 Occ=2.000000D+00 E=-3.625402D-01
MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.221560 9 O py 225 0.219137 9 O py
281 0.185459 11 N s 155 0.169395 6 C s
280 -0.165011 11 N pz 284 -0.162850 11 N pz
279 -0.159603 11 N py 283 -0.160331 11 N py
217 0.151342 9 O py
Vector 39 Occ=2.000000D+00 E=-3.475537D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.445992 4 C s 67 -0.343504 3 O pz
71 -0.316657 3 O pz 159 -0.282234 6 C s
63 -0.233491 3 O pz 43 -0.198063 2 C s
Vector 40 Occ=0.000000D+00 E=-2.272749D-02
MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.849527 2 C s 159 1.744256 6 C s
160 1.381070 6 C px 364 -1.187552 18 H s
130 1.130601 5 C s 374 -1.047428 19 H s
198 0.865703 8 C s 344 -0.774183 16 H s
334 -0.703639 15 H s 101 -0.671563 4 C s
Vector 41 Occ=0.000000D+00 E=-3.272960D-03
MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.438180 4 C s 344 -2.288475 16 H s
198 2.225289 8 C s 314 -1.670831 13 H s
159 -1.387493 6 C s 364 1.222627 18 H s
178 1.125101 7 H s 133 -0.855308 5 C pz
161 0.847655 6 C py 103 0.601749 4 C py
Vector 42 Occ=0.000000D+00 E= 5.694593D-03
MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.466849 8 C s 334 2.344047 15 H s
161 1.783633 6 C py 130 -1.742879 5 C s
354 -1.436722 17 H s 131 -1.409909 5 C px
133 -1.407717 5 C pz 159 -1.381328 6 C s
43 -1.368042 2 C s 344 -1.311227 16 H s
Vector 43 Occ=0.000000D+00 E= 8.063193D-03
MO Center= 6.8D-01, 1.6D-01, -1.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.037265 8 C s 178 2.941084 7 H s
374 -1.911913 19 H s 43 -1.873939 2 C s
162 -1.643528 6 C pz 130 1.270473 5 C s
200 -1.213932 8 C py 324 1.103533 14 H s
314 0.974055 13 H s 159 0.957193 6 C s
Vector 44 Occ=0.000000D+00 E= 1.929912D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.142764 4 C s 354 2.089621 17 H s
314 -1.857451 13 H s 159 -1.216412 6 C s
198 -1.208252 8 C s 199 -0.996516 8 C px
103 0.798763 4 C py 324 -0.779345 14 H s
43 0.765281 2 C s 131 0.751006 5 C px
Vector 45 Occ=0.000000D+00 E= 3.239456D-02
MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.120640 6 C s 101 -6.650414 4 C s
198 -5.633163 8 C s 130 5.595485 5 C s
324 3.879160 14 H s 314 -3.095305 13 H s
103 3.006008 4 C py 344 -2.904409 16 H s
374 2.316011 19 H s 131 -2.199752 5 C px
Vector 46 Occ=0.000000D+00 E= 3.324603D-02
MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.653057 4 C s 159 -5.090813 6 C s
178 4.081260 7 H s 160 3.555296 6 C px
344 3.065940 16 H s 314 -2.548879 13 H s
133 2.124066 5 C pz 364 -2.125490 18 H s
43 -1.902647 2 C s 130 -1.880553 5 C s
Vector 47 Occ=0.000000D+00 E= 3.629176D-02
MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.712218 4 C s 198 -5.429130 8 C s
43 -3.826112 2 C s 314 3.434411 13 H s
334 3.304327 15 H s 324 -2.703370 14 H s
344 -2.670253 16 H s 130 2.577791 5 C s
103 -2.510046 4 C py 354 2.360504 17 H s
Vector 48 Occ=0.000000D+00 E= 4.708668D-02
MO Center= -1.0D-01, -7.1D-02, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.571519 2 C s 198 6.242434 8 C s
130 -5.463624 5 C s 101 -5.015098 4 C s
334 4.660745 15 H s 324 4.518039 14 H s
103 3.162133 4 C py 304 -3.097326 12 H s
344 -3.075893 16 H s 161 2.888401 6 C py
Vector 49 Occ=0.000000D+00 E= 4.953283D-02
MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.977905 4 C s 178 -4.225471 7 H s
131 3.253394 5 C px 162 3.155149 6 C pz
344 -3.158425 16 H s 132 -3.022506 5 C py
334 2.817808 15 H s 102 1.954910 4 C px
133 -1.661531 5 C pz 200 -1.598384 8 C py
Vector 50 Occ=0.000000D+00 E= 5.492543D-02
MO Center= -2.6D-01, 5.5D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.456777 2 C s 198 -3.619032 8 C s
285 3.382586 11 N s 334 3.180201 15 H s
160 -2.899066 6 C px 178 -2.676848 7 H s
200 -2.381804 8 C py 131 2.338345 5 C px
324 2.272938 14 H s 132 -2.231314 5 C py
Vector 51 Occ=0.000000D+00 E= 6.713591D-02
MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.493118 8 C s 43 -5.623192 2 C s
178 -4.480365 7 H s 159 -3.818496 6 C s
101 3.638355 4 C s 314 -3.549050 13 H s
161 3.477459 6 C py 130 -3.449827 5 C s
334 3.200411 15 H s 364 3.140229 18 H s
Vector 52 Occ=0.000000D+00 E= 7.890059D-02
MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.526286 11 N s 101 -5.337943 4 C s
131 -3.962636 5 C px 160 -3.479328 6 C px
178 3.028519 7 H s 198 -2.855860 8 C s
324 -2.815329 14 H s 374 2.083968 19 H s
200 -2.005323 8 C py 130 -1.941717 5 C s
Vector 53 Occ=0.000000D+00 E= 8.281900D-02
MO Center= -1.1D+00, 3.1D-01, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.100036 4 C s 43 -11.140510 2 C s
130 4.081677 5 C s 46 3.564008 2 C pz
104 3.325581 4 C pz 162 3.241720 6 C pz
160 -3.199492 6 C px 200 -3.203302 8 C py
45 3.138504 2 C py 285 2.710266 11 N s
Vector 54 Occ=0.000000D+00 E= 9.087261D-02
MO Center= 7.3D-02, -1.5D-01, -5.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.534785 4 C s 159 -8.366999 6 C s
43 -7.624005 2 C s 160 -7.473858 6 C px
285 6.312704 11 N s 324 3.919002 14 H s
178 3.857553 7 H s 130 -3.050386 5 C s
198 -2.848957 8 C s 314 -2.754591 13 H s
Vector 55 Occ=0.000000D+00 E= 9.475755D-02
MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.984791 8 C s 43 9.214938 2 C s
130 -8.173242 5 C s 161 7.922049 6 C py
101 -6.854556 4 C s 104 -5.392067 4 C pz
200 3.715100 8 C py 159 -3.449968 6 C s
199 3.132809 8 C px 324 -2.839553 14 H s
Vector 56 Occ=0.000000D+00 E= 9.944663D-02
MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.613232 6 C s 101 6.434912 4 C s
43 4.281969 2 C s 130 -3.938976 5 C s
161 -3.665630 6 C py 131 3.152384 5 C px
102 3.130920 4 C px 200 2.787925 8 C py
72 -2.678022 3 O s 44 1.757558 2 C px
Vector 57 Occ=0.000000D+00 E= 1.040965D-01
MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.655625 4 C s 159 -9.568646 6 C s
131 8.146356 5 C px 162 5.531380 6 C pz
102 4.582449 4 C px 43 -3.873485 2 C s
201 -3.664347 8 C pz 161 -3.592270 6 C py
46 3.152810 2 C pz 178 -2.538110 7 H s
Vector 58 Occ=0.000000D+00 E= 1.097071D-01
MO Center= 5.8D-01, 2.3D-01, -8.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.090899 6 C s 130 15.472458 5 C s
198 -14.242766 8 C s 101 -11.384168 4 C s
160 7.916441 6 C px 285 -7.231802 11 N s
162 -5.506061 6 C pz 199 -5.062178 8 C px
102 -4.675596 4 C px 200 -4.214218 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184554D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.117458 8 C s 43 10.783299 2 C s
161 4.519162 6 C py 314 -4.210413 13 H s
101 -4.035791 4 C s 132 3.916700 5 C py
133 -3.689751 5 C pz 334 -3.655904 15 H s
344 -3.629726 16 H s 200 3.253717 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235491D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.999261 4 C s 159 -15.865209 6 C s
131 8.634075 5 C px 178 7.579701 7 H s
130 -7.032493 5 C s 43 -4.832105 2 C s
162 -3.548812 6 C pz 102 3.398942 4 C px
304 2.560483 12 H s 133 2.430335 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304144D-01
MO Center= 5.6D-01, 4.2D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.479489 8 C s 43 17.136937 2 C s
104 -8.552149 4 C pz 161 -8.176243 6 C py
159 7.592108 6 C s 131 7.131036 5 C px
101 -5.814122 4 C s 178 -5.762461 7 H s
130 5.367329 5 C s 133 4.996582 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354505D-01
MO Center= -6.5D-01, 9.1D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.793113 8 C s 130 -7.806939 5 C s
178 6.484118 7 H s 101 -5.650150 4 C s
132 5.547393 5 C py 159 -5.170229 6 C s
161 5.173236 6 C py 334 -4.773754 15 H s
43 4.600291 2 C s 102 4.181215 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398451D-01
MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.653128 8 C s 159 24.987646 6 C s
130 19.182374 5 C s 101 -17.426754 4 C s
161 -10.958595 6 C py 162 -9.325944 6 C pz
131 -8.292806 5 C px 285 -7.155653 11 N s
133 6.817627 5 C pz 199 -6.820209 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438440D-01
MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.323897 8 C s 101 21.319592 4 C s
159 -18.212631 6 C s 43 -16.440287 2 C s
130 -11.380267 5 C s 161 7.889129 6 C py
46 6.633693 2 C pz 200 6.567363 8 C py
104 5.434925 4 C pz 344 5.299618 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476990D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.442829 14 H s 103 8.152760 4 C py
101 -7.703331 4 C s 130 -5.711884 5 C s
314 -4.591547 13 H s 43 4.040808 2 C s
199 4.034896 8 C px 344 3.946015 16 H s
162 -3.435894 6 C pz 133 3.223814 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.510867D-01
MO Center= 1.0D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.140296 4 C s 178 -8.006960 7 H s
162 7.679103 6 C pz 43 -7.604728 2 C s
132 -6.616780 5 C py 103 6.276303 4 C py
160 6.087326 6 C px 285 -5.537283 11 N s
133 -5.136428 5 C pz 314 -4.889851 13 H s
Vector 67 Occ=0.000000D+00 E= 1.617555D-01
MO Center= -1.6D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.232828 4 C s 198 8.537104 8 C s
344 7.756179 16 H s 324 -6.995633 14 H s
132 6.933914 5 C py 159 -5.970935 6 C s
133 5.331550 5 C pz 334 -5.078544 15 H s
160 4.949897 6 C px 43 -4.354843 2 C s
Vector 68 Occ=0.000000D+00 E= 1.654015D-01
MO Center= -1.7D-01, 4.0D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.730605 2 C s 198 -15.556957 8 C s
102 12.522751 4 C px 161 -9.336321 6 C py
159 -8.935069 6 C s 160 8.728972 6 C px
131 7.485638 5 C px 46 -7.019319 2 C pz
133 6.054648 5 C pz 130 -5.649914 5 C s
Vector 69 Occ=0.000000D+00 E= 1.681940D-01
MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.568105 4 C s 159 -18.177347 6 C s
43 -16.018418 2 C s 131 7.468369 5 C px
161 -5.877004 6 C py 102 5.622227 4 C px
198 -5.548361 8 C s 104 4.932155 4 C pz
133 4.252973 5 C pz 46 3.773912 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741732D-01
MO Center= 2.1D-01, 8.3D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.598738 2 C s 130 -24.016367 5 C s
159 -21.002610 6 C s 198 15.109373 8 C s
131 9.042427 5 C px 102 8.431633 4 C px
334 6.870047 15 H s 132 -6.248717 5 C py
324 5.438932 14 H s 103 5.370571 4 C py
Vector 71 Occ=0.000000D+00 E= 1.814621D-01
MO Center= 9.5D-01, 1.6D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.057112 4 C s 43 -19.059682 2 C s
159 -14.465735 6 C s 132 -9.581601 5 C py
104 8.035473 4 C pz 103 7.136714 4 C py
131 6.255100 5 C px 162 5.981414 6 C pz
334 4.908708 15 H s 161 4.477038 6 C py
Vector 72 Occ=0.000000D+00 E= 1.984668D-01
MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.461153 4 C s 159 -24.106040 6 C s
131 13.494375 5 C px 130 -11.047824 5 C s
102 9.351239 4 C px 198 6.233227 8 C s
178 6.193737 7 H s 133 3.865457 5 C pz
334 -3.774535 15 H s 132 -2.881446 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028392D-01
MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.870913 4 C s 159 -33.216972 6 C s
198 19.972377 8 C s 130 -18.230623 5 C s
131 15.510911 5 C px 162 12.265990 6 C pz
43 -9.556428 2 C s 102 9.029958 4 C px
285 6.981104 11 N s 178 -6.585100 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130402D-01
MO Center= 1.0D+00, 9.9D-03, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.927076 4 C s 43 -28.186197 2 C s
198 -27.420350 8 C s 130 12.325543 5 C s
132 -10.335982 5 C py 161 -10.223167 6 C py
285 9.002418 11 N s 162 8.706320 6 C pz
104 8.527198 4 C pz 131 8.194577 5 C px
Vector 75 Occ=0.000000D+00 E= 2.187300D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.697379 8 C s 101 13.751262 4 C s
285 -9.098953 11 N s 160 7.459542 6 C px
162 7.344630 6 C pz 178 -7.209110 7 H s
43 -7.141743 2 C s 155 6.288963 6 C s
200 5.085670 8 C py 159 -4.449181 6 C s
Vector 76 Occ=0.000000D+00 E= 2.264136D-01
MO Center= 3.3D-01, 8.9D-02, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.502234 2 C s 159 -6.575485 6 C s
161 -6.405959 6 C py 101 6.353040 4 C s
198 -6.034802 8 C s 131 4.415944 5 C px
102 4.188756 4 C px 162 -4.150961 6 C pz
14 -4.020685 1 O s 130 -4.005154 5 C s
Vector 77 Occ=0.000000D+00 E= 2.337325D-01
MO Center= -2.8D-01, -6.7D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.125371 8 C s 130 -10.827609 5 C s
159 -9.013690 6 C s 161 7.708120 6 C py
43 5.566989 2 C s 133 -4.677093 5 C pz
194 -3.726051 8 C s 160 3.464147 6 C px
200 3.297637 8 C py 126 2.617970 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420641D-01
MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.674896 4 C s 43 13.706429 2 C s
198 10.031880 8 C s 104 -8.336922 4 C pz
130 -8.023278 5 C s 132 7.021502 5 C py
133 6.233111 5 C pz 334 -4.546952 15 H s
343 3.829416 16 H s 344 3.807166 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453368D-01
MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.454688 2 C s 101 -11.652799 4 C s
159 5.413018 6 C s 39 5.199864 2 C s
285 5.142590 11 N s 198 -4.891470 8 C s
14 -4.632902 1 O s 194 -4.570465 8 C s
46 -3.127862 2 C pz 227 2.883385 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547491D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.494052 8 C s 43 -11.862289 2 C s
161 8.297649 6 C py 285 -5.421691 11 N s
101 4.695107 4 C s 103 4.711221 4 C py
133 -4.464121 5 C pz 131 -3.948213 5 C px
104 3.725244 4 C pz 160 3.655692 6 C px
Vector 81 Occ=0.000000D+00 E= 2.621473D-01
MO Center= 9.5D-02, 1.0D+00, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.974860 2 C s 101 -14.465908 4 C s
130 -10.447684 5 C s 131 9.965883 5 C px
104 -9.343440 4 C pz 46 -7.691080 2 C pz
344 -6.563445 16 H s 102 6.359109 4 C px
14 -5.951704 1 O s 44 5.844378 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654103D-01
MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.334801 6 C s 130 14.207506 5 C s
101 -12.871181 4 C s 198 -10.865079 8 C s
285 -9.383012 11 N s 103 7.616351 4 C py
126 -5.432674 5 C s 132 -5.407505 5 C py
43 5.057380 2 C s 178 -5.072643 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728779D-01
MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.602947 6 C s 285 -9.925128 11 N s
101 -8.952057 4 C s 178 -6.124262 7 H s
131 -6.077876 5 C px 130 5.878031 5 C s
160 5.820739 6 C px 198 4.678859 8 C s
133 -4.195346 5 C pz 161 3.947944 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826384D-01
MO Center= 3.0D-01, -6.8D-01, 9.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.470846 4 C s 159 -25.396926 6 C s
43 -19.251567 2 C s 198 16.363096 8 C s
130 -11.472114 5 C s 162 9.147620 6 C pz
104 8.827796 4 C pz 161 8.802835 6 C py
285 7.008399 11 N s 131 6.257240 5 C px
Vector 85 Occ=0.000000D+00 E= 2.905782D-01
MO Center= 3.3D-01, -2.5D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.409329 8 C s 159 -23.281524 6 C s
130 -18.772977 5 C s 101 18.265057 4 C s
285 13.929997 11 N s 162 12.212044 6 C pz
160 -10.277965 6 C px 43 -8.348802 2 C s
161 7.921504 6 C py 178 -7.657992 7 H s
Vector 86 Occ=0.000000D+00 E= 2.946628D-01
MO Center= -3.5D-01, 9.0D-02, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.509223 4 C s 159 -34.689740 6 C s
198 22.783111 8 C s 130 -18.569093 5 C s
43 -12.419380 2 C s 285 7.021819 11 N s
131 6.860646 5 C px 200 6.343495 8 C py
102 5.629579 4 C px 104 4.649806 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011958D-01
MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.828948 4 C s 43 -13.212735 2 C s
160 -8.147520 6 C px 103 7.535707 4 C py
285 7.198696 11 N s 198 -6.470962 8 C s
324 6.074712 14 H s 132 -5.815148 5 C py
159 -5.380687 6 C s 162 5.339687 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077114D-01
MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.698211 11 N s 198 -4.805855 8 C s
131 -4.246863 5 C px 200 -4.262856 8 C py
353 -3.863940 17 H s 103 -3.245311 4 C py
101 -3.046973 4 C s 363 -3.060375 18 H s
159 2.940676 6 C s 43 2.683308 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112222D-01
MO Center= -2.3D-01, -7.2D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.956946 4 C s 159 -11.974652 6 C s
198 11.203601 8 C s 160 6.544628 6 C px
285 -6.418398 11 N s 43 -6.222842 2 C s
161 6.106533 6 C py 103 -5.707584 4 C py
130 -5.314134 5 C s 303 5.058421 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158975D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.971467 4 C s 159 -8.985820 6 C s
43 -8.627304 2 C s 160 7.018099 6 C px
198 4.655155 8 C s 130 -4.523212 5 C s
14 3.815297 1 O s 324 -3.743148 14 H s
39 -3.673825 2 C s 304 3.596367 12 H s
Vector 91 Occ=0.000000D+00 E= 3.229540D-01
MO Center= -3.0D-01, -2.8D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.149386 4 C s 162 8.308383 6 C pz
198 -7.640570 8 C s 159 -6.862712 6 C s
43 -6.425585 2 C s 161 -4.499321 6 C py
324 -4.499572 14 H s 178 -4.128344 7 H s
103 -3.960187 4 C py 256 3.922351 10 O s
Vector 92 Occ=0.000000D+00 E= 3.285748D-01
MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.708686 4 C s 43 -24.291628 2 C s
159 -14.880998 6 C s 162 9.494218 6 C pz
160 -8.182298 6 C px 198 7.113002 8 C s
303 6.958669 12 H s 131 6.130264 5 C px
104 5.338326 4 C pz 14 -4.477885 1 O s
Vector 93 Occ=0.000000D+00 E= 3.318103D-01
MO Center= -5.1D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.639362 4 C s 43 -10.056239 2 C s
162 -6.832542 6 C pz 178 5.743580 7 H s
130 5.274176 5 C s 256 -5.109542 10 O s
103 -4.595377 4 C py 39 -4.529052 2 C s
159 -4.495172 6 C s 160 4.077626 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410744D-01
MO Center= -8.1D-01, -5.8D-01, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.483254 8 C s 43 -9.016678 2 C s
161 8.561462 6 C py 103 8.401384 4 C py
102 -6.685285 4 C px 314 -6.707176 13 H s
160 -4.444806 6 C px 201 4.203217 8 C pz
131 -4.062891 5 C px 130 -4.029330 5 C s
Vector 95 Occ=0.000000D+00 E= 3.422621D-01
MO Center= -7.4D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.621794 4 C s 159 -18.252694 6 C s
198 16.930404 8 C s 130 -9.320196 5 C s
160 8.078346 6 C px 285 -7.132932 11 N s
161 4.964057 6 C py 102 4.533842 4 C px
256 -4.052459 10 O s 162 3.494299 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565742D-01
MO Center= -8.1D-01, 9.1D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.296474 11 N s 43 7.831261 2 C s
178 6.158490 7 H s 101 5.783781 4 C s
162 -5.743920 6 C pz 46 -5.457582 2 C pz
102 5.271968 4 C px 131 5.286355 5 C px
160 -4.943182 6 C px 159 -4.838957 6 C s
Vector 97 Occ=0.000000D+00 E= 3.655821D-01
MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.098455 2 C s 101 -13.059590 4 C s
285 13.049994 11 N s 130 -6.202846 5 C s
160 -5.379543 6 C px 104 -5.219372 4 C pz
103 4.279627 4 C py 303 3.750046 12 H s
353 -3.475596 17 H s 72 -3.236764 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773591D-01
MO Center= -5.9D-02, 8.4D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.120503 5 C s 198 -26.111812 8 C s
159 23.434159 6 C s 43 -17.523438 2 C s
101 16.123399 4 C s 161 -9.341333 6 C py
285 -8.277256 11 N s 178 -6.664124 7 H s
177 -6.394433 7 H s 46 6.271112 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.839986D-01
MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.011497 2 C s 130 -14.170316 5 C s
159 -12.122563 6 C s 198 7.869866 8 C s
72 -7.094551 3 O s 102 5.497018 4 C px
46 -5.124337 2 C pz 131 4.828819 5 C px
285 -4.821784 11 N s 324 4.433339 14 H s
Vector 100 Occ=0.000000D+00 E= 3.932039D-01
MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.303481 4 C s 159 -25.888472 6 C s
256 14.719652 10 O s 198 -13.646921 8 C s
131 12.794071 5 C px 102 10.661761 4 C px
285 10.097974 11 N s 162 9.362920 6 C pz
132 -8.246657 5 C py 130 -7.955069 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031131D-01
MO Center= -5.3D-01, -6.6D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.941788 4 C s 159 -17.002914 6 C s
285 10.440725 11 N s 130 -10.307254 5 C s
162 8.757786 6 C pz 256 8.066432 10 O s
43 -7.181445 2 C s 132 -6.845536 5 C py
131 6.409894 5 C px 103 5.773332 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140879D-01
MO Center= -1.7D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.525645 4 C s 159 -21.630109 6 C s
198 -15.690102 8 C s 285 14.484785 11 N s
131 11.640274 5 C px 102 10.291656 4 C px
14 -9.282012 1 O s 43 9.195438 2 C s
161 -8.939970 6 C py 130 -7.096639 5 C s
Vector 103 Occ=0.000000D+00 E= 4.215948D-01
MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.000647 2 C s 101 -22.831940 4 C s
14 -14.595623 1 O s 303 8.745068 12 H s
159 7.675882 6 C s 39 7.488990 2 C s
227 -5.121951 9 O s 285 -4.466437 11 N s
45 -4.344267 2 C py 46 -3.916106 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350606D-01
MO Center= -2.0D-01, 2.6D-01, 6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.845774 4 C s 159 -11.345878 6 C s
14 -5.946562 1 O s 102 4.911194 4 C px
126 -4.715460 5 C s 130 -4.735073 5 C s
132 -4.587589 5 C py 285 4.462773 11 N s
131 4.435999 5 C px 256 -3.070093 10 O s
Vector 105 Occ=0.000000D+00 E= 4.498277D-01
MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.013644 4 C s 285 8.369567 11 N s
256 -5.915540 10 O s 198 5.372165 8 C s
162 5.016293 6 C pz 159 -4.888101 6 C s
39 4.766629 2 C s 160 -4.743041 6 C px
43 -4.446974 2 C s 303 -4.436235 12 H s
Vector 106 Occ=0.000000D+00 E= 4.651463D-01
MO Center= -5.2D-01, 4.9D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.887120 2 C s 14 -8.099852 1 O s
198 -8.132118 8 C s 285 -6.558490 11 N s
39 6.134224 2 C s 103 5.808249 4 C py
227 5.624083 9 O s 132 -5.375421 5 C py
101 -5.141538 4 C s 160 4.682027 6 C px
Vector 107 Occ=0.000000D+00 E= 4.704453D-01
MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 34.057456 8 C s 159 -22.929157 6 C s
130 -20.708264 5 C s 101 12.134156 4 C s
97 10.404530 4 C s 200 8.298486 8 C py
161 7.647442 6 C py 227 -6.702693 9 O s
194 5.685477 8 C s 43 5.508476 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762976D-01
MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.746120 8 C s 256 -5.898602 10 O s
194 5.462192 8 C s 126 4.748995 5 C s
155 4.763469 6 C s 200 3.739615 8 C py
161 3.591364 6 C py 227 -3.543252 9 O s
353 3.406893 17 H s 285 -3.287186 11 N s
Vector 109 Occ=0.000000D+00 E= 4.957247D-01
MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.627328 3 O s 39 -5.636538 2 C s
43 -5.595639 2 C s 155 4.417670 6 C s
133 -4.357062 5 C pz 103 4.318734 4 C py
101 -4.188802 4 C s 194 -3.479998 8 C s
41 -3.434374 2 C py 344 -3.279385 16 H s
Vector 110 Occ=0.000000D+00 E= 5.042832D-01
MO Center= -1.4D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.874171 2 C s 155 9.085158 6 C s
194 -7.056141 8 C s 133 -5.817159 5 C pz
39 5.522886 2 C s 14 -5.080934 1 O s
344 -4.339896 16 H s 72 -3.965474 3 O s
131 3.695162 5 C px 159 -3.497578 6 C s
center of mass
--------------
x = -0.04527407 y = -0.02267856 z = 0.03808587
moments of inertia (a.u.)
------------------
1479.956908631686 515.797743789522 420.588056626824
515.797743789522 1522.366225279922 -315.176083856415
420.588056626824 -315.176083856415 2187.660512382499
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.104118 -0.184385 -0.184385 2.472889
1 0 1 0 0.110278 -0.577238 -0.577238 1.264754
1 0 0 1 -1.015428 -0.141532 -0.141532 -0.732364
2 2 0 0 -40.084511 -326.640455 -326.640455 613.196399
2 1 1 0 3.666918 132.504280 132.504280 -261.341642
2 1 0 1 5.549461 108.886006 108.886006 -212.222551
2 0 2 0 -54.017562 -306.222788 -306.222788 558.428014
2 0 1 1 -6.542101 -78.323426 -78.323426 150.104751
2 0 0 2 -46.783034 -134.723448 -134.723448 222.663861
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000051 0.000039 -0.000017
2 C -2.872236 2.361623 1.410615 0.000070 -0.000120 0.000041
3 O -3.112605 4.411605 2.340520 -0.000011 0.000039 0.000019
4 C -2.038667 1.997078 -1.314707 -0.000075 0.000148 -0.000065
5 C 0.850228 1.901390 -1.499667 -0.000023 -0.000157 0.000015
6 C 2.135235 -0.192320 0.049819 0.000195 -0.000027 -0.000080
7 H 1.656871 0.052001 2.041600 -0.000062 -0.000013 0.000010
8 C 1.080460 -2.763979 -0.748940 -0.000079 0.000027 0.000014
9 O -0.995207 -3.485816 -0.139475 0.000042 0.000014 -0.000035
10 O 2.576173 -4.114717 -2.220642 0.000033 -0.000013 0.000084
11 N 4.860964 -0.146452 -0.412685 -0.000065 0.000069 0.000083
12 H -2.797054 -1.239662 1.777993 0.000012 0.000010 -0.000005
13 H -2.704989 3.629287 -2.367812 -0.000009 0.000003 0.000010
14 H -2.878951 0.300782 -2.118025 0.000040 -0.000041 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000024 0.000033 -0.000012
16 H 1.400821 1.683481 -3.476909 0.000009 0.000026 -0.000002
17 H 4.151315 -3.156491 -2.361303 -0.000017 0.000008 -0.000035
18 H 5.851467 -0.640220 1.146762 0.000013 -0.000023 -0.000034
19 H 5.446672 1.594458 -0.941723 0.000002 -0.000022 -0.000032
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.38 |
----------------------------------------
| WALL | 0.01 | 11.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -551.61763274 -5.7D-07 0.00005 0.00002 0.00052 0.00155 1258.3
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33734 -0.00005
2 Stretch 1 12 0.97595 -0.00000
3 Stretch 2 3 1.19797 0.00004
4 Stretch 2 4 1.52042 0.00002
5 Stretch 4 5 1.53270 0.00003
6 Stretch 4 13 1.08670 0.00000
7 Stretch 4 14 1.08820 -0.00000
8 Stretch 5 6 1.53696 0.00000
9 Stretch 5 15 1.09156 0.00002
10 Stretch 5 16 1.09223 0.00000
11 Stretch 6 7 1.09166 0.00002
12 Stretch 6 8 1.53041 -0.00003
13 Stretch 6 11 1.46321 -0.00005
14 Stretch 8 9 1.20681 -0.00005
15 Stretch 8 10 1.32057 -0.00002
16 Stretch 10 17 0.97849 -0.00001
17 Stretch 11 18 1.01193 -0.00001
18 Stretch 11 19 1.01150 -0.00001
19 Bend 1 2 3 121.29812 -0.00000
20 Bend 1 2 4 116.29833 0.00001
21 Bend 2 1 12 110.87587 -0.00001
22 Bend 2 4 5 110.74043 0.00000
23 Bend 2 4 13 106.94467 0.00000
24 Bend 2 4 14 110.89468 -0.00001
25 Bend 3 2 4 122.36611 -0.00000
26 Bend 4 5 6 115.53301 0.00003
27 Bend 4 5 15 108.49654 -0.00003
28 Bend 4 5 16 109.31317 0.00000
29 Bend 5 4 13 108.49016 0.00000
30 Bend 5 4 14 110.81562 -0.00001
31 Bend 5 6 7 109.09405 -0.00002
32 Bend 5 6 8 109.40837 0.00001
33 Bend 5 6 11 109.56894 0.00001
34 Bend 6 5 15 107.16614 0.00000
35 Bend 6 5 16 108.47766 -0.00000
36 Bend 6 8 9 122.65586 0.00001
37 Bend 6 8 10 115.18790 -0.00001
38 Bend 6 11 18 111.71032 0.00002
39 Bend 6 11 19 111.31291 0.00001
40 Bend 7 6 8 106.70267 -0.00001
41 Bend 7 6 11 112.83746 0.00001
42 Bend 8 6 11 109.15218 0.00000
43 Bend 8 10 17 105.95825 0.00001
44 Bend 9 8 10 122.12719 -0.00000
45 Bend 13 4 14 108.82747 0.00001
46 Bend 15 5 16 107.56831 -0.00000
47 Bend 18 11 19 107.58738 -0.00000
48 Torsion 1 2 4 5 -89.79675 -0.00001
49 Torsion 1 2 4 13 152.17662 -0.00001
50 Torsion 1 2 4 14 33.65926 -0.00003
51 Torsion 2 4 5 6 58.66367 -0.00001
52 Torsion 2 4 5 15 -61.64797 -0.00002
53 Torsion 2 4 5 16 -178.68075 0.00000
54 Torsion 3 2 1 12 -173.82645 -0.00000
55 Torsion 3 2 4 5 88.00292 0.00001
56 Torsion 3 2 4 13 -30.02371 0.00000
57 Torsion 3 2 4 14 -148.54107 -0.00001
58 Torsion 4 2 1 12 3.99855 0.00001
59 Torsion 4 5 6 7 -59.10321 0.00002
60 Torsion 4 5 6 8 57.28321 0.00001
61 Torsion 4 5 6 11 176.91397 0.00001
62 Torsion 5 6 8 9 -74.57201 0.00001
63 Torsion 5 6 8 10 103.50479 0.00003
64 Torsion 5 6 11 18 146.08405 0.00000
65 Torsion 5 6 11 19 25.78962 -0.00002
66 Torsion 6 5 4 13 175.74394 -0.00001
67 Torsion 6 5 4 14 -64.83788 0.00000
68 Torsion 6 8 10 17 4.38777 -0.00002
69 Torsion 7 6 5 15 61.92999 0.00001
70 Torsion 7 6 5 16 177.79875 0.00001
71 Torsion 7 6 8 9 43.32120 -0.00001
72 Torsion 7 6 8 10 -138.60199 0.00000
73 Torsion 7 6 11 18 24.32128 0.00001
74 Torsion 7 6 11 19 -95.97315 -0.00001
75 Torsion 8 6 5 15 178.31641 -0.00001
76 Torsion 8 6 5 16 -65.81483 -0.00001
77 Torsion 8 6 11 18 -94.12814 0.00002
78 Torsion 8 6 11 19 145.57743 -0.00000
79 Torsion 9 8 6 11 165.54109 0.00000
80 Torsion 9 8 10 17 -177.52419 -0.00001
81 Torsion 10 8 6 11 -16.38210 0.00001
82 Torsion 11 6 5 15 -62.05283 -0.00000
83 Torsion 11 6 5 16 53.81593 -0.00000
84 Torsion 13 4 5 15 55.43230 -0.00001
85 Torsion 13 4 5 16 -61.60048 0.00001
86 Torsion 14 4 5 15 174.85048 0.00000
87 Torsion 14 4 5 16 57.81770 0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -551.61763274 -5.7D-07 0.00005 0.00002 0.00052 0.00155 1258.3
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33734 -0.00005
2 Stretch 1 12 0.97595 -0.00000
3 Stretch 2 3 1.19797 0.00004
4 Stretch 2 4 1.52042 0.00002
5 Stretch 4 5 1.53270 0.00003
6 Stretch 4 13 1.08670 0.00000
7 Stretch 4 14 1.08820 -0.00000
8 Stretch 5 6 1.53696 0.00000
9 Stretch 5 15 1.09156 0.00002
10 Stretch 5 16 1.09223 0.00000
11 Stretch 6 7 1.09166 0.00002
12 Stretch 6 8 1.53041 -0.00003
13 Stretch 6 11 1.46321 -0.00005
14 Stretch 8 9 1.20681 -0.00005
15 Stretch 8 10 1.32057 -0.00002
16 Stretch 10 17 0.97849 -0.00001
17 Stretch 11 18 1.01193 -0.00001
18 Stretch 11 19 1.01150 -0.00001
19 Bend 1 2 3 121.29812 -0.00000
20 Bend 1 2 4 116.29833 0.00001
21 Bend 2 1 12 110.87587 -0.00001
22 Bend 2 4 5 110.74043 0.00000
23 Bend 2 4 13 106.94467 0.00000
24 Bend 2 4 14 110.89468 -0.00001
25 Bend 3 2 4 122.36611 -0.00000
26 Bend 4 5 6 115.53301 0.00003
27 Bend 4 5 15 108.49654 -0.00003
28 Bend 4 5 16 109.31317 0.00000
29 Bend 5 4 13 108.49016 0.00000
30 Bend 5 4 14 110.81562 -0.00001
31 Bend 5 6 7 109.09405 -0.00002
32 Bend 5 6 8 109.40837 0.00001
33 Bend 5 6 11 109.56894 0.00001
34 Bend 6 5 15 107.16614 0.00000
35 Bend 6 5 16 108.47766 -0.00000
36 Bend 6 8 9 122.65586 0.00001
37 Bend 6 8 10 115.18790 -0.00001
38 Bend 6 11 18 111.71032 0.00002
39 Bend 6 11 19 111.31291 0.00001
40 Bend 7 6 8 106.70267 -0.00001
41 Bend 7 6 11 112.83746 0.00001
42 Bend 8 6 11 109.15218 0.00000
43 Bend 8 10 17 105.95825 0.00001
44 Bend 9 8 10 122.12719 -0.00000
45 Bend 13 4 14 108.82747 0.00001
46 Bend 15 5 16 107.56831 -0.00000
47 Bend 18 11 19 107.58738 -0.00000
48 Torsion 1 2 4 5 -89.79675 -0.00001
49 Torsion 1 2 4 13 152.17662 -0.00001
50 Torsion 1 2 4 14 33.65926 -0.00003
51 Torsion 2 4 5 6 58.66367 -0.00001
52 Torsion 2 4 5 15 -61.64797 -0.00002
53 Torsion 2 4 5 16 -178.68075 0.00000
54 Torsion 3 2 1 12 -173.82645 -0.00000
55 Torsion 3 2 4 5 88.00292 0.00001
56 Torsion 3 2 4 13 -30.02371 0.00000
57 Torsion 3 2 4 14 -148.54107 -0.00001
58 Torsion 4 2 1 12 3.99855 0.00001
59 Torsion 4 5 6 7 -59.10321 0.00002
60 Torsion 4 5 6 8 57.28321 0.00001
61 Torsion 4 5 6 11 176.91397 0.00001
62 Torsion 5 6 8 9 -74.57201 0.00001
63 Torsion 5 6 8 10 103.50479 0.00003
64 Torsion 5 6 11 18 146.08405 0.00000
65 Torsion 5 6 11 19 25.78962 -0.00002
66 Torsion 6 5 4 13 175.74394 -0.00001
67 Torsion 6 5 4 14 -64.83788 0.00000
68 Torsion 6 8 10 17 4.38777 -0.00002
69 Torsion 7 6 5 15 61.92999 0.00001
70 Torsion 7 6 5 16 177.79875 0.00001
71 Torsion 7 6 8 9 43.32120 -0.00001
72 Torsion 7 6 8 10 -138.60199 0.00000
73 Torsion 7 6 11 18 24.32128 0.00001
74 Torsion 7 6 11 19 -95.97315 -0.00001
75 Torsion 8 6 5 15 178.31641 -0.00001
76 Torsion 8 6 5 16 -65.81483 -0.00001
77 Torsion 8 6 11 18 -94.12814 0.00002
78 Torsion 8 6 11 19 145.57743 -0.00000
79 Torsion 9 8 6 11 165.54109 0.00000
80 Torsion 9 8 10 17 -177.52419 -0.00001
81 Torsion 10 8 6 11 -16.38210 0.00001
82 Torsion 11 6 5 15 -62.05283 -0.00000
83 Torsion 11 6 5 16 53.81593 -0.00000
84 Torsion 13 4 5 15 55.43230 -0.00001
85 Torsion 13 4 5 16 -61.60048 0.00001
86 Torsion 14 4 5 15 174.85048 0.00000
87 Torsion 14 4 5 16 57.81770 0.00002
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.71753709 0.13581952 1.45966381
2 C 6.0000 -1.51992169 1.24971731 0.74646514
3 O 8.0000 -1.64711992 2.33452086 1.23854990
4 C 6.0000 -1.07881646 1.05680836 -0.69571313
5 C 6.0000 0.44992113 1.00617210 -0.79358953
6 C 6.0000 1.12991781 -0.10177147 0.02636332
7 H 1.0000 0.87677844 0.02751777 1.08036812
8 C 6.0000 0.57175493 -1.46263490 -0.39632222
9 O 8.0000 -0.52664104 -1.84461441 -0.07380706
10 O 8.0000 1.36325198 -2.17741479 -1.17511343
11 N 7.0000 2.57231167 -0.07749916 -0.21838352
12 H 1.0000 -1.48013749 -0.65600108 0.94087351
13 H 1.0000 -1.43141847 1.92053585 -1.25299216
14 H 1.0000 -1.52347531 0.15916700 -1.12081056
15 H 1.0000 0.85111976 1.95883816 -0.44292445
16 H 1.0000 0.74128261 0.89085995 -1.83990101
17 H 1.0000 2.19678138 -1.67034343 -1.24954808
18 H 1.0000 3.09646338 -0.33878992 0.60684021
19 H 1.0000 2.88225488 0.84375111 -0.49833854
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 573.1656454532
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.4728891992 1.2647540765 -0.7323639393
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33734 -0.00697
2 Stretch 1 12 0.97595 -0.00525
3 Stretch 2 3 1.19797 -0.00559
4 Stretch 2 4 1.52042 -0.00513
5 Stretch 4 5 1.53270 -0.00563
6 Stretch 4 13 1.08670 -0.00090
7 Stretch 4 14 1.08820 -0.00069
8 Stretch 5 6 1.53696 -0.00645
9 Stretch 5 15 1.09156 -0.00017
10 Stretch 5 16 1.09223 -0.00064
11 Stretch 6 7 1.09166 0.00055
12 Stretch 6 8 1.53041 -0.00726
13 Stretch 6 11 1.46321 -0.00895
14 Stretch 8 9 1.20681 -0.00593
15 Stretch 8 10 1.32057 -0.00521
16 Stretch 10 17 0.97849 -0.00733
17 Stretch 11 18 1.01193 0.00054
18 Stretch 11 19 1.01150 0.00045
19 Bend 1 2 3 121.29812 0.14468
20 Bend 1 2 4 116.29833 0.14562
21 Bend 2 1 12 110.87587 -0.03240
22 Bend 2 4 5 110.74043 -2.14185
23 Bend 2 4 13 106.94467 0.24283
24 Bend 2 4 14 110.89468 0.51334
25 Bend 3 2 4 122.36611 -0.31677
26 Bend 4 5 6 115.53301 -1.37053
27 Bend 4 5 15 108.49654 -0.18479
28 Bend 4 5 16 109.31317 0.90594
29 Bend 5 4 13 108.49016 0.49859
30 Bend 5 4 14 110.81562 0.31882
31 Bend 5 6 7 109.09405 0.20462
32 Bend 5 6 8 109.40837 -1.63174
33 Bend 5 6 11 109.56894 -0.48488
34 Bend 6 5 15 107.16614 0.21185
35 Bend 6 5 16 108.47766 0.10148
36 Bend 6 8 9 122.65586 -0.26180
37 Bend 6 8 10 115.18790 0.33784
38 Bend 6 11 18 111.71032 -0.29984
39 Bend 6 11 19 111.31291 -0.59440
40 Bend 7 6 8 106.70267 0.42805
41 Bend 7 6 11 112.83746 1.17329
42 Bend 8 6 11 109.15218 0.27996
43 Bend 8 10 17 105.95825 0.99284
44 Bend 9 8 10 122.12719 -0.09948
45 Bend 13 4 14 108.82747 0.64774
46 Bend 15 5 16 107.56831 0.44984
47 Bend 18 11 19 107.58738 -0.20363
48 Torsion 1 2 4 5 -89.79675 -3.08963
49 Torsion 1 2 4 13 152.17662 -2.64857
50 Torsion 1 2 4 14 33.65926 -3.84517
51 Torsion 2 4 5 6 58.66367 -0.23406
52 Torsion 2 4 5 15 -61.64797 0.56878
53 Torsion 2 4 5 16 -178.68075 -0.36026
54 Torsion 3 2 1 12 -173.82645 1.65385
55 Torsion 3 2 4 5 88.00292 -4.09649
56 Torsion 3 2 4 13 -30.02371 -3.65543
57 Torsion 3 2 4 14 -148.54107 -4.85202
58 Torsion 4 2 1 12 3.99855 0.65264
59 Torsion 4 5 6 7 -59.10321 2.71204
60 Torsion 4 5 6 8 57.28321 2.42066
61 Torsion 4 5 6 11 176.91397 1.43093
62 Torsion 5 6 8 9 -74.57201 -3.65373
63 Torsion 5 6 8 10 103.50479 -4.73313
64 Torsion 5 6 11 18 146.08405 7.64620
65 Torsion 5 6 11 19 25.78962 8.53499
66 Torsion 6 5 4 13 175.74394 -0.86665
67 Torsion 6 5 4 14 -64.83788 0.41257
68 Torsion 6 8 10 17 4.38777 0.60321
69 Torsion 7 6 5 15 61.92999 1.72724
70 Torsion 7 6 5 16 177.79875 2.41181
71 Torsion 7 6 8 9 43.32120 -4.03187
72 Torsion 7 6 8 10 -138.60199 -5.11127
73 Torsion 7 6 11 18 24.32128 6.93656
74 Torsion 7 6 11 19 -95.97315 7.82535
75 Torsion 8 6 5 15 178.31641 1.43586
76 Torsion 8 6 5 16 -65.81483 2.12043
77 Torsion 8 6 11 18 -94.12814 5.51717
78 Torsion 8 6 11 19 145.57743 6.40597
79 Torsion 9 8 6 11 165.54109 -2.22429
80 Torsion 9 8 10 17 -177.52419 -0.47145
81 Torsion 10 8 6 11 -16.38210 -3.30370
82 Torsion 11 6 5 15 -62.05283 0.44614
83 Torsion 11 6 5 16 53.81593 1.13070
84 Torsion 13 4 5 15 55.43230 -0.06382
85 Torsion 13 4 5 16 -61.60048 -0.99285
86 Torsion 14 4 5 15 174.85048 1.21541
87 Torsion 14 4 5 16 57.81770 0.28637
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.52720 | 1.33734
3 O | 2 C | 2.26383 | 1.19797
4 C | 2 C | 2.87317 | 1.52042
5 C | 4 C | 2.89639 | 1.53270
6 C | 5 C | 2.90444 | 1.53696
7 H | 6 C | 2.06294 | 1.09166
8 C | 6 C | 2.89206 | 1.53041
9 O | 8 C | 2.28055 | 1.20681
10 O | 8 C | 2.49551 | 1.32057
11 N | 6 C | 2.76507 | 1.46321
12 H | 1 O | 1.84428 | 0.97595
13 H | 4 C | 2.05356 | 1.08670
14 H | 4 C | 2.05641 | 1.08820
15 H | 5 C | 2.06275 | 1.09156
16 H | 5 C | 2.06401 | 1.09223
17 H | 10 O | 1.84907 | 0.97849
18 H | 11 N | 1.91227 | 1.01193
19 H | 11 N | 1.91147 | 1.01150
------------------------------------------------------------------------------
number of included internuclear distances: 18
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 12 H | 110.88
1 O | 2 C | 3 O | 121.30
1 O | 2 C | 4 C | 116.30
3 O | 2 C | 4 C | 122.37
2 C | 4 C | 5 C | 110.74
2 C | 4 C | 13 H | 106.94
2 C | 4 C | 14 H | 110.89
5 C | 4 C | 13 H | 108.49
5 C | 4 C | 14 H | 110.82
13 H | 4 C | 14 H | 108.83
4 C | 5 C | 6 C | 115.53
4 C | 5 C | 15 H | 108.50
4 C | 5 C | 16 H | 109.31
6 C | 5 C | 15 H | 107.17
6 C | 5 C | 16 H | 108.48
15 H | 5 C | 16 H | 107.57
5 C | 6 C | 7 H | 109.09
5 C | 6 C | 8 C | 109.41
5 C | 6 C | 11 N | 109.57
7 H | 6 C | 8 C | 106.70
7 H | 6 C | 11 N | 112.84
8 C | 6 C | 11 N | 109.15
6 C | 8 C | 9 O | 122.66
6 C | 8 C | 10 O | 115.19
9 O | 8 C | 10 O | 122.13
8 C | 10 O | 17 H | 105.96
6 C | 11 N | 18 H | 111.71
6 C | 11 N | 19 H | 111.31
18 H | 11 N | 19 H | 107.59
------------------------------------------------------------------------------
number of included internuclear angles: 29
==============================================================================
Task times cpu: 1243.8s wall: 1257.7s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20398E-06
Largest S eigenvalue : 6.20398E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.20D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1243.9
Time prior to 1st pass: 1243.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.6176327393 -1.12D+03 8.81D-08 1.98D-09 1249.9
d= 0,ls=0.0,diis 2 -551.6176327392 8.89D-11 1.39D-07 2.96D-09 1255.8
Total DFT energy = -551.617632739180
One electron energy = -1889.455026894858
Coulomb energy = 836.337878925702
Exchange-Corr. energy = -71.666130223267
Nuclear repulsion energy = 573.165645453244
Numeric. integr. density = 78.000035731222
Total iterative time = 11.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056992D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566378 4 C s 89 0.453385 4 C s
Vector 11 Occ=2.000000D+00 E=-1.264175D+00
MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.397359 10 O s 219 0.250857 9 O s
252 0.245236 10 O s 190 0.228679 8 C s
Vector 12 Occ=2.000000D+00 E=-1.226667D+00
MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390467 1 O s 64 0.263203 3 O s
10 0.234754 1 O s 35 0.233316 2 C s
68 0.154686 3 O s
Vector 13 Occ=2.000000D+00 E=-1.175095D+00
MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403890 9 O s 248 -0.307682 10 O s
223 0.298132 9 O s 252 -0.200849 10 O s
Vector 14 Occ=2.000000D+00 E=-1.138879D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395066 3 O s 6 -0.330100 1 O s
68 0.271149 3 O s 10 -0.214347 1 O s
Vector 15 Occ=2.000000D+00 E=-1.053158D+00
MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.419102 11 N s 281 0.227517 11 N s
151 0.223572 6 C s
Vector 16 Occ=2.000000D+00 E=-9.240717D-01
MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304922 5 C s 93 0.265806 4 C s
277 -0.173925 11 N s
Vector 17 Occ=2.000000D+00 E=-8.335742D-01
MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.288353 6 C s 93 0.263474 4 C s
190 -0.162194 8 C s 277 0.162183 11 N s
Vector 18 Occ=2.000000D+00 E=-7.588332D-01
MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298227 5 C s 190 -0.204196 8 C s
93 -0.167303 4 C s 35 -0.163439 2 C s
Vector 19 Occ=2.000000D+00 E=-7.218320D-01
MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.258807 10 O px 190 -0.191051 8 C s
245 0.174145 10 O px 253 0.164547 10 O px
155 0.155401 6 C s
Vector 20 Occ=2.000000D+00 E=-6.957417D-01
MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.285075 1 O py 35 0.250315 2 C s
4 0.191782 1 O py 12 0.175721 1 O py
Vector 21 Occ=2.000000D+00 E=-6.435500D-01
MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.155434 8 C s
Vector 22 Occ=2.000000D+00 E=-6.231952D-01
MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167438 11 N pz 362 0.162906 18 H s
Vector 23 Occ=2.000000D+00 E=-6.028826D-01
MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181419 11 N px 152 0.167707 6 C px
Vector 24 Occ=2.000000D+00 E=-5.916196D-01
MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177910 2 C s
Vector 25 Occ=2.000000D+00 E=-5.773133D-01
MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.201832 9 O px 101 0.154508 4 C s
224 0.150653 9 O px
Vector 26 Occ=2.000000D+00 E=-5.535133D-01
MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176829 10 O pz 191 0.173524 8 C px
Vector 27 Occ=2.000000D+00 E=-5.423786D-01
MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.248256 4 C s 9 -0.185779 1 O pz
66 0.158182 3 O py 159 -0.155564 6 C s
43 -0.151833 2 C s
Vector 28 Occ=2.000000D+00 E=-5.319174D-01
MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225019 4 C s 159 -0.175513 6 C s
36 -0.162633 2 C px
Vector 29 Occ=2.000000D+00 E=-5.220706D-01
MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171952 10 O py
Vector 30 Occ=2.000000D+00 E=-4.940164D-01
MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.175022 5 C s 159 0.159864 6 C s
Vector 31 Occ=2.000000D+00 E=-4.792853D-01
MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.250260 6 C s 130 0.238293 5 C s
198 -0.217106 8 C s 250 0.177378 10 O py
Vector 32 Occ=2.000000D+00 E=-4.633426D-01
MO Center= 2.6D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172092 8 C s
Vector 33 Occ=2.000000D+00 E=-4.484751D-01
MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.221286 5 C px 94 0.210400 4 C px
127 -0.182728 5 C px
Vector 34 Occ=2.000000D+00 E=-4.303144D-01
MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203803 1 O pz 13 0.164364 1 O pz
Vector 35 Occ=2.000000D+00 E=-4.178260D-01
MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.358911 4 C s 159 -0.336866 6 C s
222 -0.248671 9 O pz 251 0.228223 10 O pz
226 -0.224067 9 O pz 255 0.214359 10 O pz
130 -0.206881 5 C s 218 -0.166426 9 O pz
155 -0.154812 6 C s 247 0.152468 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.997745D-01
MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.204137 11 N pz 284 0.198196 11 N pz
221 0.195755 9 O py 225 0.188901 9 O py
283 0.156615 11 N py 281 -0.153591 11 N s
Vector 37 Occ=2.000000D+00 E=-3.882630D-01
MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286730 3 O px 7 0.260926 1 O px
11 0.255810 1 O px 69 -0.251357 3 O px
61 -0.191655 3 O px 3 0.175501 1 O px
Vector 38 Occ=2.000000D+00 E=-3.625410D-01
MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.221551 9 O py 225 0.219127 9 O py
281 0.185463 11 N s 155 0.169398 6 C s
280 -0.165018 11 N pz 284 -0.162857 11 N pz
279 -0.159608 11 N py 283 -0.160336 11 N py
217 0.151336 9 O py
Vector 39 Occ=2.000000D+00 E=-3.475530D-01
MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.445992 4 C s 67 -0.343505 3 O pz
71 -0.316658 3 O pz 159 -0.282235 6 C s
63 -0.233492 3 O pz 43 -0.198062 2 C s
Vector 40 Occ=0.000000D+00 E=-2.272735D-02
MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.849535 2 C s 159 1.744262 6 C s
160 1.381073 6 C px 364 -1.187554 18 H s
130 1.130604 5 C s 374 -1.047428 19 H s
198 0.865702 8 C s 344 -0.774182 16 H s
334 -0.703642 15 H s 101 -0.671565 4 C s
Vector 41 Occ=0.000000D+00 E=-3.272907D-03
MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.438203 4 C s 344 -2.288466 16 H s
198 2.225295 8 C s 314 -1.670836 13 H s
159 -1.387507 6 C s 364 1.222622 18 H s
178 1.125103 7 H s 133 -0.855304 5 C pz
161 0.847651 6 C py 103 0.601749 4 C py
Vector 42 Occ=0.000000D+00 E= 5.694636D-03
MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.466845 8 C s 334 2.344042 15 H s
161 1.783636 6 C py 130 -1.742880 5 C s
354 -1.436697 17 H s 131 -1.409897 5 C px
133 -1.407716 5 C pz 159 -1.381344 6 C s
43 -1.368030 2 C s 344 -1.311230 16 H s
Vector 43 Occ=0.000000D+00 E= 8.063135D-03
MO Center= 6.8D-01, 1.6D-01, -1.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.037299 8 C s 178 2.941078 7 H s
374 -1.911902 19 H s 43 -1.873938 2 C s
162 -1.643532 6 C pz 130 1.270509 5 C s
200 -1.213941 8 C py 324 1.103551 14 H s
314 0.974034 13 H s 159 0.957236 6 C s
Vector 44 Occ=0.000000D+00 E= 1.929908D-02
MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.142749 4 C s 354 2.089628 17 H s
314 -1.857448 13 H s 159 -1.216401 6 C s
198 -1.208283 8 C s 199 -0.996518 8 C px
103 0.798769 4 C py 324 -0.779321 14 H s
43 0.765331 2 C s 131 0.751039 5 C px
Vector 45 Occ=0.000000D+00 E= 3.239444D-02
MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.120659 6 C s 101 -6.650467 4 C s
198 -5.633109 8 C s 130 5.595472 5 C s
324 3.879167 14 H s 314 -3.095338 13 H s
103 3.006029 4 C py 344 -2.904393 16 H s
374 2.316024 19 H s 131 -2.199757 5 C px
Vector 46 Occ=0.000000D+00 E= 3.324601D-02
MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.653179 4 C s 159 -5.090785 6 C s
178 4.081239 7 H s 160 3.555276 6 C px
344 3.065872 16 H s 314 -2.548803 13 H s
133 2.124032 5 C pz 364 -2.125527 18 H s
43 -1.902768 2 C s 130 -1.880453 5 C s
Vector 47 Occ=0.000000D+00 E= 3.629182D-02
MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.711948 4 C s 198 -5.429271 8 C s
43 -3.826119 2 C s 314 3.434455 13 H s
334 3.304313 15 H s 324 -2.703341 14 H s
344 -2.670334 16 H s 130 2.577950 5 C s
103 -2.510044 4 C py 354 2.360540 17 H s
Vector 48 Occ=0.000000D+00 E= 4.708661D-02
MO Center= -1.0D-01, -7.1D-02, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.571452 2 C s 198 6.242323 8 C s
130 -5.463575 5 C s 101 -5.015162 4 C s
334 4.660688 15 H s 324 4.518031 14 H s
103 3.162096 4 C py 304 -3.097371 12 H s
344 -3.075827 16 H s 161 2.888356 6 C py
Vector 49 Occ=0.000000D+00 E= 4.953280D-02
MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.977755 4 C s 178 -4.225527 7 H s
131 3.253402 5 C px 162 3.155195 6 C pz
344 -3.158505 16 H s 132 -3.022574 5 C py
334 2.817954 15 H s 102 1.954938 4 C px
133 -1.661607 5 C pz 200 -1.598334 8 C py
Vector 50 Occ=0.000000D+00 E= 5.492545D-02
MO Center= -2.6D-01, 5.5D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.456806 2 C s 198 -3.619016 8 C s
285 3.382567 11 N s 334 3.180170 15 H s
160 -2.899035 6 C px 178 -2.676828 7 H s
200 -2.381795 8 C py 131 2.338323 5 C px
324 2.272906 14 H s 132 -2.231285 5 C py
Vector 51 Occ=0.000000D+00 E= 6.713589D-02
MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.493212 8 C s 43 -5.623100 2 C s
178 -4.480392 7 H s 159 -3.818532 6 C s
101 3.638327 4 C s 314 -3.549051 13 H s
161 3.477484 6 C py 130 -3.449891 5 C s
334 3.200425 15 H s 364 3.140232 18 H s
Vector 52 Occ=0.000000D+00 E= 7.890061D-02
MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.526230 11 N s 101 -5.338088 4 C s
131 -3.962672 5 C px 160 -3.479271 6 C px
178 3.028483 7 H s 198 -2.855780 8 C s
324 -2.815345 14 H s 374 2.083950 19 H s
200 -2.005291 8 C py 130 -1.941717 5 C s
Vector 53 Occ=0.000000D+00 E= 8.281901D-02
MO Center= -1.1D+00, 3.1D-01, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.100028 4 C s 43 -11.140583 2 C s
130 4.081727 5 C s 46 3.564033 2 C pz
104 3.325589 4 C pz 162 3.241703 6 C pz
160 -3.199513 6 C px 200 -3.203330 8 C py
45 3.138500 2 C py 285 2.710282 11 N s
Vector 54 Occ=0.000000D+00 E= 9.087260D-02
MO Center= 7.3D-02, -1.5D-01, -5.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.534763 4 C s 159 -8.367010 6 C s
43 -7.624016 2 C s 160 -7.473907 6 C px
285 6.312777 11 N s 324 3.919005 14 H s
178 3.857573 7 H s 130 -3.050405 5 C s
198 -2.849005 8 C s 314 -2.754595 13 H s
Vector 55 Occ=0.000000D+00 E= 9.475754D-02
MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.984751 8 C s 43 9.214965 2 C s
130 -8.173229 5 C s 161 7.922044 6 C py
101 -6.854584 4 C s 104 -5.392086 4 C pz
200 3.715087 8 C py 159 -3.449946 6 C s
199 3.132818 8 C px 324 -2.839528 14 H s
Vector 56 Occ=0.000000D+00 E= 9.944664D-02
MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.613432 6 C s 101 6.435185 4 C s
43 4.281892 2 C s 130 -3.939078 5 C s
161 -3.665600 6 C py 131 3.152474 5 C px
102 3.130973 4 C px 200 2.787979 8 C py
72 -2.678017 3 O s 44 1.757535 2 C px
Vector 57 Occ=0.000000D+00 E= 1.040965D-01
MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.655546 4 C s 159 -9.568596 6 C s
131 8.146345 5 C px 162 5.531408 6 C pz
102 4.582448 4 C px 43 -3.873475 2 C s
201 -3.664370 8 C pz 161 -3.592263 6 C py
46 3.152789 2 C pz 178 -2.538134 7 H s
Vector 58 Occ=0.000000D+00 E= 1.097072D-01
MO Center= 5.8D-01, 2.3D-01, -8.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.090832 6 C s 130 15.472454 5 C s
198 -14.242757 8 C s 101 -11.384036 4 C s
160 7.916457 6 C px 285 -7.231820 11 N s
162 -5.506056 6 C pz 199 -5.062163 8 C px
102 -4.675581 4 C px 200 -4.214200 8 C py
Vector 59 Occ=0.000000D+00 E= 1.184554D-01
MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.117447 8 C s 43 10.783388 2 C s
161 4.519163 6 C py 314 -4.210389 13 H s
101 -4.035931 4 C s 132 3.916704 5 C py
133 -3.689766 5 C pz 334 -3.655884 15 H s
344 -3.629701 16 H s 200 3.253705 8 C py
Vector 60 Occ=0.000000D+00 E= 1.235491D-01
MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.999095 4 C s 159 -15.865093 6 C s
131 8.634073 5 C px 178 7.579712 7 H s
130 -7.032460 5 C s 43 -4.831890 2 C s
162 -3.548840 6 C pz 102 3.398894 4 C px
304 2.560471 12 H s 133 2.430290 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.304145D-01
MO Center= 5.6D-01, 4.2D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.479904 8 C s 43 17.136962 2 C s
104 -8.552185 4 C pz 161 -8.176383 6 C py
159 7.592549 6 C s 131 7.130914 5 C px
101 -5.814513 4 C s 178 -5.762463 7 H s
130 5.367623 5 C s 133 4.996611 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354505D-01
MO Center= -6.5D-01, 9.1D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.792911 8 C s 130 -7.806781 5 C s
178 6.484125 7 H s 101 -5.650342 4 C s
132 5.547372 5 C py 159 -5.169997 6 C s
161 5.173160 6 C py 334 -4.773714 15 H s
43 4.600346 2 C s 102 4.181157 4 C px
Vector 63 Occ=0.000000D+00 E= 1.398452D-01
MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.653208 8 C s 159 24.987817 6 C s
130 19.182473 5 C s 101 -17.426937 4 C s
161 -10.958596 6 C py 162 -9.325972 6 C pz
131 -8.292901 5 C px 285 -7.155660 11 N s
133 6.817533 5 C pz 199 -6.820136 8 C px
Vector 64 Occ=0.000000D+00 E= 1.438439D-01
MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.323560 8 C s 101 21.319669 4 C s
159 -18.212508 6 C s 43 -16.440297 2 C s
130 -11.380083 5 C s 161 7.888975 6 C py
46 6.633706 2 C pz 200 6.567300 8 C py
104 5.434852 4 C pz 344 5.299615 16 H s
Vector 65 Occ=0.000000D+00 E= 1.476989D-01
MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 10.442933 14 H s 103 8.152868 4 C py
101 -7.703082 4 C s 130 -5.712074 5 C s
314 -4.591563 13 H s 43 4.040520 2 C s
199 4.034861 8 C px 344 3.945979 16 H s
162 -3.435785 6 C pz 133 3.223707 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.510867D-01
MO Center= 1.0D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.140394 4 C s 178 -8.007000 7 H s
162 7.679153 6 C pz 43 -7.604833 2 C s
132 -6.616770 5 C py 103 6.276222 4 C py
160 6.087348 6 C px 285 -5.537292 11 N s
133 -5.136466 5 C pz 314 -4.889813 13 H s
Vector 67 Occ=0.000000D+00 E= 1.617556D-01
MO Center= -1.6D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.233428 4 C s 198 8.536699 8 C s
344 7.756271 16 H s 324 -6.995677 14 H s
132 6.933841 5 C py 159 -5.971324 6 C s
133 5.331768 5 C pz 334 -5.078605 15 H s
160 4.950022 6 C px 43 -4.354663 2 C s
Vector 68 Occ=0.000000D+00 E= 1.654015D-01
MO Center= -1.7D-01, 4.0D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.730481 2 C s 198 -15.557314 8 C s
102 12.522958 4 C px 161 -9.336463 6 C py
159 -8.935351 6 C s 160 8.728904 6 C px
131 7.485873 5 C px 46 -7.019276 2 C pz
133 6.054683 5 C pz 130 -5.649911 5 C s
Vector 69 Occ=0.000000D+00 E= 1.681941D-01
MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.567862 4 C s 159 -18.176994 6 C s
43 -16.018886 2 C s 131 7.468304 5 C px
161 -5.876875 6 C py 102 5.622054 4 C px
198 -5.548440 8 C s 104 4.932246 4 C pz
133 4.252800 5 C pz 46 3.774039 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.741732D-01
MO Center= 2.1D-01, 8.3D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.598801 2 C s 130 -24.016234 5 C s
159 -21.002381 6 C s 198 15.109217 8 C s
131 9.042340 5 C px 102 8.431568 4 C px
334 6.869992 15 H s 132 -6.248614 5 C py
324 5.438887 14 H s 103 5.370489 4 C py
Vector 71 Occ=0.000000D+00 E= 1.814623D-01
MO Center= 9.5D-01, 1.6D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.057390 4 C s 43 -19.059423 2 C s
159 -14.466141 6 C s 132 -9.581728 5 C py
104 8.035442 4 C pz 103 7.136783 4 C py
131 6.255308 5 C px 162 5.981525 6 C pz
334 4.908801 15 H s 161 4.477062 6 C py
Vector 72 Occ=0.000000D+00 E= 1.984669D-01
MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.461340 4 C s 159 -24.106071 6 C s
131 13.494400 5 C px 130 -11.047774 5 C s
102 9.351238 4 C px 198 6.233168 8 C s
178 6.193711 7 H s 133 3.865461 5 C pz
334 -3.774522 15 H s 132 -2.881486 5 C py
Vector 73 Occ=0.000000D+00 E= 2.028394D-01
MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.870468 4 C s 159 -33.216834 6 C s
198 19.972663 8 C s 130 -18.230713 5 C s
131 15.510791 5 C px 162 12.265953 6 C pz
43 -9.556163 2 C s 102 9.029894 4 C px
285 6.981019 11 N s 178 -6.585123 7 H s
Vector 74 Occ=0.000000D+00 E= 2.130404D-01
MO Center= 1.0D+00, 9.9D-03, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.927030 4 C s 43 -28.186309 2 C s
198 -27.420100 8 C s 130 12.325580 5 C s
132 -10.335916 5 C py 161 -10.223096 6 C py
285 9.002289 11 N s 162 8.706416 6 C pz
104 8.527170 4 C pz 131 8.194554 5 C px
Vector 75 Occ=0.000000D+00 E= 2.187300D-01
MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.697509 8 C s 101 13.751208 4 C s
285 -9.098966 11 N s 160 7.459631 6 C px
162 7.344442 6 C pz 178 -7.208965 7 H s
43 -7.141389 2 C s 155 6.288915 6 C s
200 5.085733 8 C py 159 -4.449345 6 C s
Vector 76 Occ=0.000000D+00 E= 2.264135D-01
MO Center= 3.3D-01, 8.9D-02, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.502147 2 C s 159 -6.575913 6 C s
161 -6.405819 6 C py 101 6.353351 4 C s
198 -6.034819 8 C s 131 4.415979 5 C px
102 4.188854 4 C px 162 -4.150975 6 C pz
14 -4.020717 1 O s 130 -4.005460 5 C s
Vector 77 Occ=0.000000D+00 E= 2.337323D-01
MO Center= -2.8D-01, -6.7D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.125498 8 C s 130 -10.827702 5 C s
159 -9.013549 6 C s 161 7.708174 6 C py
43 5.567230 2 C s 133 -4.676976 5 C pz
194 -3.726141 8 C s 160 3.464168 6 C px
200 3.297673 8 C py 126 2.617980 5 C s
Vector 78 Occ=0.000000D+00 E= 2.420640D-01
MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.675102 4 C s 43 13.706691 2 C s
198 10.031522 8 C s 104 -8.336994 4 C pz
130 -8.023126 5 C s 132 7.021472 5 C py
133 6.233175 5 C pz 334 -4.546960 15 H s
343 3.829439 16 H s 344 3.807157 16 H s
Vector 79 Occ=0.000000D+00 E= 2.453367D-01
MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.454658 2 C s 101 -11.652916 4 C s
159 5.413200 6 C s 39 5.199876 2 C s
285 5.142481 11 N s 198 -4.891627 8 C s
14 -4.632901 1 O s 194 -4.570475 8 C s
46 -3.127854 2 C pz 227 2.883422 9 O s
Vector 80 Occ=0.000000D+00 E= 2.547490D-01
MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.494039 8 C s 43 -11.862592 2 C s
161 8.297699 6 C py 285 -5.421709 11 N s
101 4.695228 4 C s 103 4.711180 4 C py
133 -4.464095 5 C pz 131 -3.948291 5 C px
104 3.725307 4 C pz 160 3.655727 6 C px
Vector 81 Occ=0.000000D+00 E= 2.621472D-01
MO Center= 9.5D-02, 1.0D+00, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.974695 2 C s 101 -14.465716 4 C s
130 -10.447640 5 C s 131 9.965889 5 C px
104 -9.343387 4 C pz 46 -7.691033 2 C pz
344 -6.563478 16 H s 102 6.359083 4 C px
14 -5.951682 1 O s 44 5.844372 2 C px
Vector 82 Occ=0.000000D+00 E= 2.654103D-01
MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.334930 6 C s 130 14.207596 5 C s
101 -12.871244 4 C s 198 -10.865051 8 C s
285 -9.383109 11 N s 103 7.616406 4 C py
126 -5.432661 5 C s 132 -5.407517 5 C py
43 5.057256 2 C s 178 -5.072664 7 H s
Vector 83 Occ=0.000000D+00 E= 2.728781D-01
MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.602909 6 C s 285 -9.925116 11 N s
101 -8.952071 4 C s 178 -6.124258 7 H s
131 -6.077825 5 C px 130 5.877984 5 C s
160 5.820739 6 C px 198 4.678848 8 C s
133 -4.195364 5 C pz 161 3.947941 6 C py
Vector 84 Occ=0.000000D+00 E= 2.826385D-01
MO Center= 3.0D-01, -6.8D-01, 9.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.470734 4 C s 159 -25.396612 6 C s
43 -19.251484 2 C s 198 16.362590 8 C s
130 -11.471792 5 C s 162 9.147419 6 C pz
104 8.827755 4 C pz 161 8.802654 6 C py
285 7.008179 11 N s 131 6.257245 5 C px
Vector 85 Occ=0.000000D+00 E= 2.905782D-01
MO Center= 3.3D-01, -2.5D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.409943 8 C s 159 -23.282231 6 C s
130 -18.773348 5 C s 101 18.265903 4 C s
285 13.930088 11 N s 162 12.212220 6 C pz
160 -10.277964 6 C px 43 -8.349198 2 C s
161 7.921773 6 C py 178 -7.658055 7 H s
Vector 86 Occ=0.000000D+00 E= 2.946628D-01
MO Center= -3.5D-01, 9.0D-02, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.509148 4 C s 159 -34.689423 6 C s
198 22.782603 8 C s 130 -18.568758 5 C s
43 -12.419478 2 C s 285 7.021668 11 N s
131 6.860643 5 C px 200 6.343399 8 C py
102 5.629562 4 C px 104 4.649814 4 C pz
Vector 87 Occ=0.000000D+00 E= 3.011957D-01
MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.828838 4 C s 43 -13.212700 2 C s
160 -8.147656 6 C px 103 7.535596 4 C py
285 7.198745 11 N s 198 -6.471027 8 C s
324 6.074655 14 H s 132 -5.815081 5 C py
159 -5.380632 6 C s 162 5.339815 6 C pz
Vector 88 Occ=0.000000D+00 E= 3.077115D-01
MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.698427 11 N s 198 -4.806181 8 C s
131 -4.246778 5 C px 200 -4.262963 8 C py
353 -3.863968 17 H s 103 -3.245190 4 C py
101 -3.046949 4 C s 363 -3.060434 18 H s
159 2.940803 6 C s 43 2.683277 2 C s
Vector 89 Occ=0.000000D+00 E= 3.112221D-01
MO Center= -2.3D-01, -7.2D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.957094 4 C s 159 -11.974609 6 C s
198 11.203370 8 C s 160 6.544677 6 C px
285 -6.418201 11 N s 43 -6.222979 2 C s
161 6.106482 6 C py 103 -5.707711 4 C py
130 -5.314023 5 C s 303 5.058487 12 H s
Vector 90 Occ=0.000000D+00 E= 3.158974D-01
MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.971869 4 C s 159 -8.986048 6 C s
43 -8.627424 2 C s 160 7.018015 6 C px
198 4.655281 8 C s 130 -4.523289 5 C s
14 3.815314 1 O s 324 -3.743189 14 H s
39 -3.673841 2 C s 304 3.596361 12 H s
Vector 91 Occ=0.000000D+00 E= 3.229541D-01
MO Center= -3.0D-01, -2.8D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.149025 4 C s 162 8.308288 6 C pz
198 -7.640892 8 C s 159 -6.862341 6 C s
43 -6.425408 2 C s 161 -4.499466 6 C py
324 -4.499592 14 H s 178 -4.128316 7 H s
103 -3.960283 4 C py 256 3.922360 10 O s
Vector 92 Occ=0.000000D+00 E= 3.285748D-01
MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.708587 4 C s 43 -24.291490 2 C s
159 -14.880942 6 C s 162 9.494107 6 C pz
160 -8.182344 6 C px 198 7.112945 8 C s
303 6.958630 12 H s 131 6.130302 5 C px
104 5.338299 4 C pz 14 -4.477881 1 O s
Vector 93 Occ=0.000000D+00 E= 3.318104D-01
MO Center= -5.1D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.638793 4 C s 43 -10.055935 2 C s
162 -6.832666 6 C pz 178 5.743592 7 H s
130 5.274227 5 C s 256 -5.109583 10 O s
103 -4.595348 4 C py 39 -4.529067 2 C s
159 -4.494877 6 C s 160 4.077663 6 C px
Vector 94 Occ=0.000000D+00 E= 3.410741D-01
MO Center= -8.1D-01, -5.8D-01, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.484201 8 C s 43 -9.016994 2 C s
161 8.561768 6 C py 103 8.401557 4 C py
102 -6.685009 4 C px 314 -6.707305 13 H s
160 -4.444376 6 C px 201 4.203272 8 C pz
131 -4.062716 5 C px 130 -4.029841 5 C s
Vector 95 Occ=0.000000D+00 E= 3.422620D-01
MO Center= -7.4D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.622395 4 C s 159 -18.252782 6 C s
198 16.929458 8 C s 130 -9.319910 5 C s
160 8.078579 6 C px 285 -7.132983 11 N s
161 4.963493 6 C py 102 4.534303 4 C px
256 -4.052377 10 O s 162 3.494351 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.565742D-01
MO Center= -8.1D-01, 9.1D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.296412 11 N s 43 7.831302 2 C s
178 6.158509 7 H s 101 5.783592 4 C s
162 -5.743980 6 C pz 46 -5.457581 2 C pz
102 5.271937 4 C px 131 5.286315 5 C px
160 -4.943176 6 C px 159 -4.838758 6 C s
Vector 97 Occ=0.000000D+00 E= 3.655820D-01
MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.098606 2 C s 101 -13.059844 4 C s
285 13.049956 11 N s 130 -6.202828 5 C s
160 -5.379566 6 C px 104 -5.219407 4 C pz
103 4.279640 4 C py 303 3.750064 12 H s
353 -3.475586 17 H s 72 -3.236791 3 O s
Vector 98 Occ=0.000000D+00 E= 3.773591D-01
MO Center= -5.9D-02, 8.4D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.120683 5 C s 198 -26.111840 8 C s
159 23.434340 6 C s 43 -17.523731 2 C s
101 16.123379 4 C s 161 -9.341320 6 C py
285 -8.277230 11 N s 178 -6.664120 7 H s
177 -6.394453 7 H s 46 6.271184 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.839986D-01
MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.011206 2 C s 130 -14.169901 5 C s
159 -12.122326 6 C s 198 7.869501 8 C s
72 -7.094566 3 O s 102 5.496985 4 C px
46 -5.124253 2 C pz 131 4.828814 5 C px
285 -4.821862 11 N s 324 4.433316 14 H s
Vector 100 Occ=0.000000D+00 E= 3.932041D-01
MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.303196 4 C s 159 -25.888210 6 C s
256 14.719570 10 O s 198 -13.647018 8 C s
131 12.794011 5 C px 102 10.661694 4 C px
285 10.097932 11 N s 162 9.362801 6 C pz
132 -8.246576 5 C py 130 -7.954905 5 C s
Vector 101 Occ=0.000000D+00 E= 4.031130D-01
MO Center= -5.3D-01, -6.6D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.942310 4 C s 159 -17.003331 6 C s
285 10.440895 11 N s 130 -10.307476 5 C s
162 8.757928 6 C pz 256 8.066568 10 O s
43 -7.181478 2 C s 132 -6.845625 5 C py
131 6.410063 5 C px 103 5.773323 4 C py
Vector 102 Occ=0.000000D+00 E= 4.140878D-01
MO Center= -1.7D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.525469 4 C s 159 -21.629967 6 C s
198 -15.690169 8 C s 285 14.484808 11 N s
131 11.640250 5 C px 102 10.291644 4 C px
14 -9.282108 1 O s 43 9.195589 2 C s
161 -8.939993 6 C py 130 -7.096579 5 C s
Vector 103 Occ=0.000000D+00 E= 4.215946D-01
MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.000709 2 C s 101 -22.832405 4 C s
14 -14.595541 1 O s 303 8.745053 12 H s
159 7.676171 6 C s 39 7.488968 2 C s
227 -5.122023 9 O s 285 -4.466704 11 N s
45 -4.344252 2 C py 46 -3.916097 2 C pz
Vector 104 Occ=0.000000D+00 E= 4.350606D-01
MO Center= -2.0D-01, 2.6D-01, 6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.845380 4 C s 159 -11.345735 6 C s
14 -5.946736 1 O s 102 4.911198 4 C px
126 -4.715457 5 C s 130 -4.735101 5 C s
132 -4.587547 5 C py 285 4.462603 11 N s
131 4.435943 5 C px 256 -3.070079 10 O s
Vector 105 Occ=0.000000D+00 E= 4.498277D-01
MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.013480 4 C s 285 8.369473 11 N s
256 -5.915533 10 O s 198 5.372047 8 C s
162 5.016271 6 C pz 159 -4.888049 6 C s
39 4.766746 2 C s 160 -4.742967 6 C px
43 -4.446640 2 C s 303 -4.436191 12 H s
Vector 106 Occ=0.000000D+00 E= 4.651462D-01
MO Center= -5.2D-01, 4.9D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.887014 2 C s 14 -8.099786 1 O s
198 -8.132742 8 C s 285 -6.558494 11 N s
39 6.134185 2 C s 103 5.808187 4 C py
227 5.624202 9 O s 132 -5.375474 5 C py
101 -5.141747 4 C s 160 4.682003 6 C px
Vector 107 Occ=0.000000D+00 E= 4.704452D-01
MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 34.057596 8 C s 159 -22.929250 6 C s
130 -20.708396 5 C s 101 12.134125 4 C s
97 10.404492 4 C s 200 8.298522 8 C py
161 7.647479 6 C py 227 -6.702682 9 O s
194 5.685561 8 C s 43 5.508787 2 C s
Vector 108 Occ=0.000000D+00 E= 4.762977D-01
MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.745667 8 C s 256 -5.898586 10 O s
194 5.462147 8 C s 126 4.748988 5 C s
155 4.763493 6 C s 200 3.739504 8 C py
161 3.591260 6 C py 227 -3.543163 9 O s
353 3.406866 17 H s 285 -3.287120 11 N s
Vector 109 Occ=0.000000D+00 E= 4.957247D-01
MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.627344 3 O s 39 -5.636510 2 C s
43 -5.595697 2 C s 155 4.417627 6 C s
133 -4.357025 5 C pz 103 4.318739 4 C py
101 -4.188818 4 C s 194 -3.479972 8 C s
41 -3.434378 2 C py 344 -3.279368 16 H s
Vector 110 Occ=0.000000D+00 E= 5.042832D-01
MO Center= -1.4D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.874230 2 C s 155 9.085136 6 C s
194 -7.056127 8 C s 133 -5.817175 5 C pz
39 5.522935 2 C s 14 -5.080986 1 O s
344 -4.339915 16 H s 72 -3.965458 3 O s
131 3.695147 5 C px 159 -3.497536 6 C s
center of mass
--------------
x = -0.04527407 y = -0.02267856 z = 0.03808587
moments of inertia (a.u.)
------------------
1479.956908631686 515.797743789522 420.588056626824
515.797743789522 1522.366225279922 -315.176083856415
420.588056626824 -315.176083856415 2187.660512382499
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.104143 -0.184373 -0.184373 2.472889
1 0 1 0 0.110290 -0.577232 -0.577232 1.264754
1 0 0 1 -1.015438 -0.141537 -0.141537 -0.732364
2 2 0 0 -40.084495 -326.640447 -326.640447 613.196399
2 1 1 0 3.666792 132.504217 132.504217 -261.341642
2 1 0 1 5.549417 108.885984 108.885984 -212.222551
2 0 2 0 -54.017511 -306.222763 -306.222763 558.428014
2 0 1 1 -6.542035 -78.323393 -78.323393 150.104751
2 0 0 2 -46.782999 -134.723430 -134.723430 222.663861
Saving state for dft with suffix hess
/people/bylaska/Projects/SNWC/tntjob_48786/dft-m06-2x-C5H9N1O4-48786.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1270.7 date: Sun Apr 24 11:22:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20221E-06
Largest S eigenvalue : 6.20221E-06
Time after variat. SCF: 1256.0
Time prior to 1st pass: 1256.0
Resetting Diis
Total DFT energy = -551.617628949769
One electron energy = -1889.617768067133
Coulomb energy = 836.419090213250
Exchange-Corr. energy = -71.666982568277
Nuclear repulsion energy = 573.248031472391
Numeric. integr. density = 78.000035577186
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.235674 0.256662 2.758365 0.000812 -0.000494 -0.001267
2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 1293.2 date: Sun Apr 24 11:22:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20575E-06
Largest S eigenvalue : 6.20575E-06
Time after variat. SCF: 1278.0
Time prior to 1st pass: 1278.0
Resetting Diis
Total DFT energy = -551.617627758384
One electron energy = -1889.291492738134
Coulomb energy = 836.256342495455
Exchange-Corr. energy = -71.665276186571
Nuclear repulsion energy = 573.082798670867
Numeric. integr. density = 78.000035873848
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.255674 0.256662 2.758365 -0.000937 0.000575 0.001244
2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 1315.5 date: Sun Apr 24 11:22:55 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20520E-06
Largest S eigenvalue : 6.20520E-06
Time after variat. SCF: 1300.1
Time prior to 1st pass: 1300.1
Resetting Diis
Total DFT energy = -551.617599006285
One electron energy = -1889.585644605643
Coulomb energy = 836.403244879608
Exchange-Corr. energy = -71.667242588636
Nuclear repulsion energy = 573.232043308386
Numeric. integr. density = 78.000034362304
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.266662 2.758365 -0.000572 0.006610 0.000554
2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 1337.8 date: Sun Apr 24 11:23:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20276E-06
Largest S eigenvalue : 6.20276E-06
Time after variat. SCF: 1322.1
Time prior to 1st pass: 1322.1
Resetting Diis
Total DFT energy = -551.617600271465
One electron energy = -1889.325192492218
Coulomb energy = 836.272852780077
Exchange-Corr. energy = -71.665049167935
Nuclear repulsion energy = 573.099788608611
Numeric. integr. density = 78.000037069904
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.246662 2.758365 0.000519 -0.006514 -0.000717
2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 1360.1 date: Sun Apr 24 11:23:39 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20267E-06
Largest S eigenvalue : 6.20267E-06
Time after variat. SCF: 1344.2
Time prior to 1st pass: 1344.2
Resetting Diis
Total DFT energy = -551.617612957870
One electron energy = -1889.211829556808
Coulomb energy = 836.218745074488
Exchange-Corr. energy = -71.663703577019
Nuclear repulsion energy = 573.039175101469
Numeric. integr. density = 78.000036689835
Total iterative time = 17.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.768365 -0.001290 0.000670 0.003810
2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 1382.5 date: Sun Apr 24 11:24:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20532E-06
Largest S eigenvalue : 6.20532E-06
Time after variat. SCF: 1366.3
Time prior to 1st pass: 1366.3
Resetting Diis
Total DFT energy = -551.617612490039
One electron energy = -1889.698040893630
Coulomb energy = 836.456966523348
Exchange-Corr. energy = -71.668573674712
Nuclear repulsion energy = 573.292035554956
Numeric. integr. density = 78.000034714747
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.748365 0.001209 -0.000596 -0.003856
2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 1404.8 date: Sun Apr 24 11:24:24 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20523E-06
Largest S eigenvalue : 6.20523E-06
Time after variat. SCF: 1388.3
Time prior to 1st pass: 1388.3
Resetting Diis
Total DFT energy = -551.617617809977
One electron energy = -1889.528213130968
Coulomb energy = 836.374155515879
Exchange-Corr. energy = -71.666266706466
Nuclear repulsion energy = 573.202706511578
Numeric. integr. density = 78.000036881853
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000779 -0.000281 0.000434
2 C -2.862236 2.361623 1.410615 0.002968 -0.000635 -0.001142
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 1429.8 date: Sun Apr 24 11:24:49 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20275E-06
Largest S eigenvalue : 6.20275E-06
Time after variat. SCF: 1412.9
Time prior to 1st pass: 1412.9
Resetting Diis
Total DFT energy = -551.617365494668
One electron energy = -1889.380655098329
Coulomb energy = 836.300978548909
Exchange-Corr. energy = -71.665516267523
Nuclear repulsion energy = 573.127827322274
Numeric. integr. density = 78.000039999629
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000685 0.000460 -0.000527
2 C -2.882236 2.361623 1.410615 -0.002808 0.000140 0.001231
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 1454.7 date: Sun Apr 24 11:25:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21264E-06
Largest S eigenvalue : 6.21264E-06
Time after variat. SCF: 1437.6
Time prior to 1st pass: 1437.6
Resetting Diis
Total DFT energy = -551.617333769812
One electron energy = -1889.424646575701
Coulomb energy = 836.327253769616
Exchange-Corr. energy = -71.667273364269
Nuclear repulsion energy = 573.147332400542
Numeric. integr. density = 78.000041701735
Total iterative time = 29.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000210 -0.001967 0.000563
2 C -2.872236 2.371623 1.410615 -0.000441 0.009376 0.001943
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 1491.6 date: Sun Apr 24 11:25:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19530E-06
Largest S eigenvalue : 6.19530E-06
Time after variat. SCF: 1474.0
Time prior to 1st pass: 1474.0
Resetting Diis
Total DFT energy = -551.617583454111
One electron energy = -1889.486815978682
Coulomb energy = 836.349120499023
Exchange-Corr. energy = -71.664629646928
Nuclear repulsion energy = 573.184741672476
Numeric. integr. density = 78.000034596067
Total iterative time = 29.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000136 0.002234 -0.000712
2 C -2.872236 2.351623 1.410615 0.000542 -0.009728 -0.001654
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 1528.5 date: Sun Apr 24 11:26:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21078E-06
Largest S eigenvalue : 6.21078E-06
Time after variat. SCF: 1510.6
Time prior to 1st pass: 1510.6
Resetting Diis
Total DFT energy = -551.617346814494
One electron energy = -1889.469477594550
Coulomb energy = 836.346347292907
Exchange-Corr. energy = -71.667347098239
Nuclear repulsion energy = 573.173130585388
Numeric. integr. density = 78.000038984460
Total iterative time = 29.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000422 0.001369 -0.002131
2 C -2.872236 2.361623 1.420615 -0.001054 0.001450 0.006331
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 1565.3 date: Sun Apr 24 11:27:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19719E-06
Largest S eigenvalue : 6.19719E-06
Time after variat. SCF: 1547.1
Time prior to 1st pass: 1547.1
Resetting Diis
Total DFT energy = -551.617601603060
One electron energy = -1889.440562058525
Coulomb energy = 836.329314010929
Exchange-Corr. energy = -71.664487792133
Nuclear repulsion energy = 573.158134236670
Numeric. integr. density = 78.000037338748
Total iterative time = 29.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000504 -0.001167 0.002029
2 C -2.872236 2.361623 1.400615 0.001211 -0.001915 -0.006281
3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 1602.2 date: Sun Apr 24 11:27:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20358E-06
Largest S eigenvalue : 6.20358E-06
Time after variat. SCF: 1583.5
Time prior to 1st pass: 1583.5
Resetting Diis
Total DFT energy = -551.617630426906
One electron energy = -1889.551814246273
Coulomb energy = 836.386894041007
Exchange-Corr. energy = -71.666556879791
Nuclear repulsion energy = 573.213846658151
Numeric. integr. density = 78.000035675475
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000125 -0.000047 -0.000070
2 C -2.872236 2.361623 1.410615 -0.000891 0.000653 0.000501
3 O -3.102605 4.411605 2.340520 0.000490 -0.000756 -0.000530
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 1628.3 date: Sun Apr 24 11:28:07 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20441E-06
Largest S eigenvalue : 6.20441E-06
Time after variat. SCF: 1609.3
Time prior to 1st pass: 1609.3
Resetting Diis
Total DFT energy = -551.617630325152
One electron energy = -1889.357204217872
Coulomb energy = 836.288357535117
Exchange-Corr. energy = -71.665698416317
Nuclear repulsion energy = 573.116914773919
Numeric. integr. density = 78.000035803162
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000229 0.000121 0.000039
2 C -2.872236 2.361623 1.410615 0.001041 -0.000911 -0.000431
3 O -3.122605 4.411605 2.340520 -0.000525 0.000860 0.000580
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 1654.4 date: Sun Apr 24 11:28:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20190E-06
Largest S eigenvalue : 6.20190E-06
Time after variat. SCF: 1635.0
Time prior to 1st pass: 1635.0
Resetting Diis
Total DFT energy = -551.617592385699
One electron energy = -1889.115392235077
Coulomb energy = 836.166129627558
Exchange-Corr. energy = -71.662121946736
Nuclear repulsion energy = 572.993792168556
Numeric. integr. density = 78.000035839266
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000008 -0.001065 -0.000076
2 C -2.872236 2.361623 1.410615 0.000778 -0.006441 -0.002615
3 O -3.112605 4.421605 2.340520 -0.000768 0.007557 0.002877
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 1680.4 date: Sun Apr 24 11:29:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20609E-06
Largest S eigenvalue : 6.20609E-06
Time after variat. SCF: 1660.7
Time prior to 1st pass: 1660.7
Resetting Diis
Total DFT energy = -551.617592171952
One electron energy = -1889.795917664263
Coulomb energy = 836.510243271793
Exchange-Corr. energy = -71.670199900701
Nuclear repulsion energy = 573.338282121220
Numeric. integr. density = 78.000035574739
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000096 0.001160 0.000044
2 C -2.872236 2.361623 1.410615 -0.000667 0.006415 0.002816
3 O -3.112605 4.401605 2.340520 0.000776 -0.007709 -0.002960
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 1706.5 date: Sun Apr 24 11:29:26 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20411E-06
Largest S eigenvalue : 6.20411E-06
Time after variat. SCF: 1686.5
Time prior to 1st pass: 1686.5
Resetting Diis
Total DFT energy = -551.617620142853
One electron energy = -1889.294272866859
Coulomb energy = 836.257437350340
Exchange-Corr. energy = -71.664548405162
Nuclear repulsion energy = 573.083763778828
Numeric. integr. density = 78.000035711793
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000111 0.000207 0.000350
2 C -2.872236 2.361623 1.410615 0.000509 -0.002781 -0.002466
3 O -3.112605 4.411605 2.350520 -0.000536 0.002952 0.002416
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 1732.6 date: Sun Apr 24 11:29:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20389E-06
Largest S eigenvalue : 6.20389E-06
Time after variat. SCF: 1712.2
Time prior to 1st pass: 1712.2
Resetting Diis
Total DFT energy = -551.617620548371
One electron energy = -1889.615218722463
Coulomb energy = 836.418047456813
Exchange-Corr. energy = -71.667722510079
Nuclear repulsion energy = 573.247273227359
Numeric. integr. density = 78.000035765308
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000008 -0.000131 -0.000383
2 C -2.872236 2.361623 1.410615 -0.000374 0.002578 0.002542
3 O -3.112605 4.411605 2.330520 0.000520 -0.002913 -0.002374
4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 1758.7 date: Sun Apr 24 11:30:18 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15857E-06
Largest S eigenvalue : 6.15857E-06
Time after variat. SCF: 1738.0
Time prior to 1st pass: 1738.0
Resetting Diis
Total DFT energy = -551.617610296508
One electron energy = -1889.558729419345
Coulomb energy = 836.389933137572
Exchange-Corr. energy = -71.666151778748
Nuclear repulsion energy = 573.217337764012
Numeric. integr. density = 78.000033325500
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000105 -0.000011 0.000093
2 C -2.872236 2.361623 1.410615 -0.000904 -0.000088 0.000233
3 O -3.112605 4.411605 2.340520 0.000183 0.000097 0.000116
4 C -2.028667 1.997078 -1.314707 0.004548 0.000285 0.000321
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 1786.4 date: Sun Apr 24 11:30:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.24889E-06
Largest S eigenvalue : 6.24889E-06
Time after variat. SCF: 1765.3
Time prior to 1st pass: 1765.3
Resetting Diis
Total DFT energy = -551.617609421074
One electron energy = -1889.351312906676
Coulomb energy = 836.285789927951
Exchange-Corr. energy = -71.666108871011
Nuclear repulsion energy = 573.114022428662
Numeric. integr. density = 78.000037692086
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000210 0.000088 -0.000124
2 C -2.872236 2.361623 1.410615 0.001041 -0.000144 -0.000152
3 O -3.112605 4.411605 2.340520 -0.000206 -0.000023 -0.000080
4 C -2.048667 1.997078 -1.314707 -0.004609 -0.000002 -0.000463
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 1814.1 date: Sun Apr 24 11:31:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.22305E-06
Largest S eigenvalue : 6.22305E-06
Time after variat. SCF: 1792.6
Time prior to 1st pass: 1792.6
Resetting Diis
Total DFT energy = -551.617598686751
One electron energy = -1889.387189096892
Coulomb energy = 836.303553943891
Exchange-Corr. energy = -71.666053192651
Nuclear repulsion energy = 573.132089658900
Numeric. integr. density = 78.000037213995
Total iterative time = 17.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000173 -0.000016 0.000321
2 C -2.872236 2.361623 1.410615 0.000060 -0.000928 0.000014
3 O -3.112605 4.411605 2.340520 0.000142 -0.000138 -0.000439
4 C -2.038667 2.007078 -1.314707 0.000029 0.006722 -0.000259
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 1841.7 date: Sun Apr 24 11:31:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.18483E-06
Largest S eigenvalue : 6.18483E-06
Time after variat. SCF: 1820.0
Time prior to 1st pass: 1820.0
Resetting Diis
Total DFT energy = -551.617601281161
One electron energy = -1889.522377896079
Coulomb energy = 836.371935108864
Exchange-Corr. energy = -71.666207675241
Nuclear repulsion energy = 573.199049181296
Numeric. integr. density = 78.000034027627
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000069 0.000089 -0.000351
2 C -2.872236 2.361623 1.410615 0.000081 0.000700 0.000073
3 O -3.112605 4.411605 2.340520 -0.000164 0.000214 0.000474
4 C -2.038667 1.987078 -1.314707 -0.000255 -0.006432 0.000035
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 1869.4 date: Sun Apr 24 11:32:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21216E-06
Largest S eigenvalue : 6.21216E-06
Time after variat. SCF: 1847.3
Time prior to 1st pass: 1847.3
Resetting Diis
Total DFT energy = -551.617606995463
One electron energy = -1889.607702671760
Coulomb energy = 836.415839489983
Exchange-Corr. energy = -71.666830591974
Nuclear repulsion energy = 573.241086778287
Numeric. integr. density = 78.000033244377
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000056 0.000133 -0.000238
2 C -2.872236 2.361623 1.410615 0.000312 -0.000179 -0.001795
3 O -3.112605 4.411605 2.340520 0.000105 -0.000164 -0.000172
4 C -2.038667 1.997078 -1.304707 0.000299 0.000006 0.005168
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 1897.1 date: Sun Apr 24 11:32:36 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19589E-06
Largest S eigenvalue : 6.19589E-06
Time after variat. SCF: 1874.6
Time prior to 1st pass: 1874.6
Resetting Diis
Total DFT energy = -551.617606079643
One electron energy = -1889.302418890557
Coulomb energy = 836.259964079916
Exchange-Corr. energy = -71.665438183902
Nuclear repulsion energy = 573.090286914901
Numeric. integr. density = 78.000038106436
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000157 -0.000054 0.000202
2 C -2.872236 2.361623 1.410615 -0.000152 -0.000063 0.001822
3 O -3.112605 4.411605 2.340520 -0.000126 0.000238 0.000205
4 C -2.038667 1.997078 -1.324707 -0.000488 0.000311 -0.005228
5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 1924.8 date: Sun Apr 24 11:33:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.18836E-06
Largest S eigenvalue : 6.18836E-06
Time after variat. SCF: 1902.1
Time prior to 1st pass: 1902.1
Resetting Diis
Total DFT energy = -551.617608336726
One electron energy = -1889.394342340142
Coulomb energy = 836.307059295234
Exchange-Corr. energy = -71.666172160335
Nuclear repulsion energy = 573.135846868518
Numeric. integr. density = 78.000035225368
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000045 0.000064 -0.000043
2 C -2.872236 2.361623 1.410615 -0.000099 -0.000073 0.000219
3 O -3.112605 4.411605 2.340520 0.000004 -0.000002 -0.000023
4 C -2.038667 1.997078 -1.314707 -0.001888 0.000148 -0.000033
5 C 0.860228 1.901390 -1.499667 0.004849 0.000211 -0.000175
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 1953.7 date: Sun Apr 24 11:33:33 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21918E-06
Largest S eigenvalue : 6.21918E-06
Time after variat. SCF: 1930.7
Time prior to 1st pass: 1930.7
Resetting Diis
Total DFT energy = -551.617607959274
One electron energy = -1889.515944971032
Coulomb energy = 836.368785879073
Exchange-Corr. energy = -71.666091962500
Nuclear repulsion energy = 573.195643095185
Numeric. integr. density = 78.000035138895
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000059 0.000012 0.000012
2 C -2.872236 2.361623 1.410615 0.000241 -0.000159 -0.000138
3 O -3.112605 4.411605 2.340520 -0.000027 0.000079 0.000062
4 C -2.038667 1.997078 -1.314707 0.001804 0.000148 -0.000103
5 C 0.840228 1.901390 -1.499667 -0.004973 -0.000526 0.000222
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 1982.7 date: Sun Apr 24 11:34:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.24989E-06
Largest S eigenvalue : 6.24989E-06
Time after variat. SCF: 1959.3
Time prior to 1st pass: 1959.3
Resetting Diis
Total DFT energy = -551.617607295641
One electron energy = -1889.317396680726
Coulomb energy = 836.268664955211
Exchange-Corr. energy = -71.666006409066
Nuclear repulsion energy = 573.097130838940
Numeric. integr. density = 78.000034882042
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000043 0.000044 -0.000004
2 C -2.872236 2.361623 1.410615 0.000118 -0.000154 0.000029
3 O -3.112605 4.411605 2.340520 -0.000025 0.000039 0.000003
4 C -2.038667 1.997078 -1.314707 -0.000066 -0.000637 -0.000061
5 C 0.850228 1.911390 -1.499667 0.000372 0.005287 0.000577
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 2011.6 date: Sun Apr 24 11:34:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15890E-06
Largest S eigenvalue : 6.15890E-06
Time after variat. SCF: 1988.0
Time prior to 1st pass: 1988.0
Resetting Diis
Total DFT energy = -551.617603972378
One electron energy = -1889.592533314751
Coulomb energy = 836.407026797235
Exchange-Corr. energy = -71.666255286303
Nuclear repulsion energy = 573.234157831441
Numeric. integr. density = 78.000036305646
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000060 0.000032 -0.000027
2 C -2.872236 2.361623 1.410615 0.000023 -0.000079 0.000053
3 O -3.112605 4.411605 2.340520 0.000003 0.000037 0.000034
4 C -2.038667 1.997078 -1.314707 -0.000082 0.000934 -0.000072
5 C 0.850228 1.891390 -1.499667 -0.000354 -0.005545 -0.000474
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 2040.5 date: Sun Apr 24 11:35:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16528E-06
Largest S eigenvalue : 6.16528E-06
Time after variat. SCF: 2016.6
Time prior to 1st pass: 2016.6
Resetting Diis
Total DFT energy = -551.617603977245
One electron energy = -1889.567021808836
Coulomb energy = 836.394062702993
Exchange-Corr. energy = -71.666259835210
Nuclear repulsion energy = 573.221614963808
Numeric. integr. density = 78.000036384110
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000098 0.000055 -0.000046
2 C -2.872236 2.361623 1.410615 0.000459 -0.000115 0.000083
3 O -3.112605 4.411605 2.340520 -0.000048 0.000013 -0.000028
4 C -2.038667 1.997078 -1.314707 0.000043 0.000156 -0.000853
5 C 0.850228 1.901390 -1.489667 -0.000196 0.000350 0.005704
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 2069.5 date: Sun Apr 24 11:35:29 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.24284E-06
Largest S eigenvalue : 6.24284E-06
Time after variat. SCF: 2045.2
Time prior to 1st pass: 2045.2
Resetting Diis
Total DFT energy = -551.617604142113
One electron energy = -1889.342499993227
Coulomb energy = 836.281416598196
Exchange-Corr. energy = -71.665999875530
Nuclear repulsion energy = 573.109479128448
Numeric. integr. density = 78.000034943994
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000006 0.000020 0.000015
2 C -2.872236 2.361623 1.410615 -0.000318 -0.000115 -0.000001
3 O -3.112605 4.411605 2.340520 0.000025 0.000063 0.000065
4 C -2.038667 1.997078 -1.314707 -0.000191 0.000142 0.000725
5 C 0.850228 1.901390 -1.509667 0.000201 -0.000692 -0.005785
6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 2098.4 date: Sun Apr 24 11:35:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.24348E-06
Largest S eigenvalue : 6.24348E-06
Time after variat. SCF: 2073.8
Time prior to 1st pass: 2073.8
Resetting Diis
Total DFT energy = -551.617604935340
One electron energy = -1889.384894197913
Coulomb energy = 836.302198676733
Exchange-Corr. energy = -71.665865649762
Nuclear repulsion energy = 573.130956235602
Numeric. integr. density = 78.000033486651
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000061 0.000035 -0.000013
2 C -2.872236 2.361623 1.410615 0.000063 -0.000102 0.000033
3 O -3.112605 4.411605 2.340520 -0.000007 0.000036 0.000021
4 C -2.038667 1.997078 -1.314707 -0.000225 0.000376 -0.000219
5 C 0.850228 1.901390 -1.499667 -0.000918 0.000190 -0.000213
6 C 2.145235 -0.192320 0.049819 0.005368 0.000058 -0.000629
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 2128.3 date: Sun Apr 24 11:36:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16470E-06
Largest S eigenvalue : 6.16470E-06
Time after variat. SCF: 2103.4
Time prior to 1st pass: 2103.4
Resetting Diis
Total DFT energy = -551.617608894024
One electron energy = -1889.525459030163
Coulomb energy = 836.373658457465
Exchange-Corr. energy = -71.666406516876
Nuclear repulsion energy = 573.200598195550
Numeric. integr. density = 78.000037790390
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000042 0.000041 -0.000019
2 C -2.872236 2.361623 1.410615 0.000077 -0.000133 0.000050
3 O -3.112605 4.411605 2.340520 -0.000015 0.000040 0.000016
4 C -2.038667 1.997078 -1.314707 0.000079 -0.000081 0.000090
5 C 0.850228 1.901390 -1.499667 0.000873 -0.000514 0.000251
6 C 2.125235 -0.192320 0.049819 -0.004891 -0.000112 0.000442
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 2158.3 date: Sun Apr 24 11:36:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14758E-06
Largest S eigenvalue : 6.14758E-06
Time after variat. SCF: 2133.0
Time prior to 1st pass: 2133.0
Resetting Diis
Total DFT energy = -551.617609359948
One electron energy = -1889.417101138798
Coulomb energy = 836.318196117541
Exchange-Corr. energy = -71.665649506988
Nuclear repulsion energy = 573.146945168298
Numeric. integr. density = 78.000035032173
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000053 0.000043 -0.000012
2 C -2.872236 2.361623 1.410615 0.000075 -0.000127 0.000023
3 O -3.112605 4.411605 2.340520 -0.000009 0.000047 0.000026
4 C -2.038667 1.997078 -1.314707 -0.000030 0.000147 -0.000081
5 C 0.850228 1.901390 -1.499667 0.000103 -0.001459 0.000395
6 C 2.135235 -0.182320 0.049819 0.000260 0.004664 0.000099
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 2188.5 date: Sun Apr 24 11:37:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26074E-06
Largest S eigenvalue : 6.26074E-06
Time after variat. SCF: 2162.6
Time prior to 1st pass: 2162.6
Resetting Diis
Total DFT energy = -551.617608992527
One electron energy = -1889.492956167486
Coulomb energy = 836.357553401857
Exchange-Corr. energy = -71.666622549364
Nuclear repulsion energy = 573.184416322466
Numeric. integr. density = 78.000036395518
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000050 0.000032 -0.000018
2 C -2.872236 2.361623 1.410615 0.000065 -0.000107 0.000059
3 O -3.112605 4.411605 2.340520 -0.000013 0.000029 0.000011
4 C -2.038667 1.997078 -1.314707 -0.000118 0.000151 -0.000051
5 C 0.850228 1.901390 -1.499667 -0.000130 0.001117 -0.000342
6 C 2.135235 -0.202320 0.049819 0.000086 -0.004735 -0.000315
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 2218.5 date: Sun Apr 24 11:37:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21749E-06
Largest S eigenvalue : 6.21749E-06
Time after variat. SCF: 2192.2
Time prior to 1st pass: 2192.2
Resetting Diis
Total DFT energy = -551.617603218538
One electron energy = -1889.371657123583
Coulomb energy = 836.296609372559
Exchange-Corr. energy = -71.666069631635
Nuclear repulsion energy = 573.123514164121
Numeric. integr. density = 78.000036716931
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000075 0.000049 -0.000037
2 C -2.872236 2.361623 1.410615 0.000085 -0.000163 0.000092
3 O -3.112605 4.411605 2.340520 -0.000012 0.000043 0.000005
4 C -2.038667 1.997078 -1.314707 -0.000081 0.000094 -0.000052
5 C 0.850228 1.901390 -1.499667 -0.000147 0.000291 -0.001084
6 C 2.135235 -0.192320 0.059819 -0.000360 0.000186 0.005991
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 2248.4 date: Sun Apr 24 11:38:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19012E-06
Largest S eigenvalue : 6.19012E-06
Time after variat. SCF: 2221.8
Time prior to 1st pass: 2221.8
Resetting Diis
Total DFT energy = -551.617601884745
One electron energy = -1889.537587766599
Coulomb energy = 836.378738264296
Exchange-Corr. energy = -71.666195025066
Nuclear repulsion energy = 573.207442642624
Numeric. integr. density = 78.000034508475
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000027 0.000027 0.000005
2 C -2.872236 2.361623 1.410615 0.000055 -0.000071 -0.000008
3 O -3.112605 4.411605 2.340520 -0.000010 0.000033 0.000032
4 C -2.038667 1.997078 -1.314707 -0.000066 0.000202 -0.000078
5 C 0.850228 1.901390 -1.499667 0.000109 -0.000621 0.001121
6 C 2.135235 -0.192320 0.039819 0.000705 -0.000214 -0.006041
7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 2278.4 date: Sun Apr 24 11:38:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20817E-06
Largest S eigenvalue : 6.20817E-06
Time after variat. SCF: 2251.4
Time prior to 1st pass: 2251.4
Resetting Diis
Total DFT energy = -551.617629551970
One electron energy = -1889.446839918372
Coulomb energy = 836.334088832814
Exchange-Corr. energy = -71.666537351788
Nuclear repulsion energy = 573.161658885375
Numeric. integr. density = 78.000037828843
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000058 0.000024 0.000002
2 C -2.872236 2.361623 1.410615 0.000058 -0.000077 0.000030
3 O -3.112605 4.411605 2.340520 -0.000009 0.000025 0.000017
4 C -2.038667 1.997078 -1.314707 -0.000063 0.000142 -0.000065
5 C 0.850228 1.901390 -1.499667 0.000010 -0.000177 -0.000142
6 C 2.135235 -0.192320 0.049819 -0.000400 0.000016 0.000417
7 H 1.666871 0.052001 2.041600 0.000687 -0.000076 -0.000573
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 2308.5 date: Sun Apr 24 11:39:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19994E-06
Largest S eigenvalue : 6.19994E-06
Time after variat. SCF: 2281.2
Time prior to 1st pass: 2281.2
Resetting Diis
Total DFT energy = -551.617628370184
One electron energy = -1889.463145029587
Coulomb energy = 836.341648025876
Exchange-Corr. energy = -71.665719863125
Nuclear repulsion energy = 573.169588496652
Numeric. integr. density = 78.000033616140
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000045 0.000054 -0.000034
2 C -2.872236 2.361623 1.410615 0.000083 -0.000161 0.000053
3 O -3.112605 4.411605 2.340520 -0.000013 0.000052 0.000020
4 C -2.038667 1.997078 -1.314707 -0.000085 0.000154 -0.000065
5 C 0.850228 1.901390 -1.499667 -0.000058 -0.000137 0.000172
6 C 2.135235 -0.192320 0.049819 0.000792 -0.000072 -0.000584
7 H 1.646871 0.052001 2.041600 -0.000815 0.000052 0.000597
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 2338.6 date: Sun Apr 24 11:39:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21632E-06
Largest S eigenvalue : 6.21632E-06
Time after variat. SCF: 2311.0
Time prior to 1st pass: 2311.0
Resetting Diis
Total DFT energy = -551.617629825438
One electron energy = -1889.448533047866
Coulomb energy = 836.334383294421
Exchange-Corr. energy = -71.665859622827
Nuclear repulsion energy = 573.162379550835
Numeric. integr. density = 78.000035076563
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000049 0.000034 -0.000015
2 C -2.872236 2.361623 1.410615 0.000084 -0.000110 0.000043
3 O -3.112605 4.411605 2.340520 -0.000015 0.000033 0.000014
4 C -2.038667 1.997078 -1.314707 -0.000080 0.000158 -0.000070
5 C 0.850228 1.901390 -1.499667 -0.000066 -0.000129 0.000275
6 C 2.135235 -0.192320 0.049819 0.000235 -0.000554 -0.000440
7 H 1.656871 0.062001 2.041600 -0.000128 0.000597 0.000371
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 2368.6 date: Sun Apr 24 11:40:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19181E-06
Largest S eigenvalue : 6.19181E-06
Time after variat. SCF: 2340.7
Time prior to 1st pass: 2340.7
Resetting Diis
Total DFT energy = -551.617629580033
One electron energy = -1889.461385292884
Coulomb energy = 836.341321330855
Exchange-Corr. energy = -71.666395185329
Nuclear repulsion energy = 573.168829567325
Numeric. integr. density = 78.000036301423
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000055 0.000041 -0.000015
2 C -2.872236 2.361623 1.410615 0.000056 -0.000121 0.000040
3 O -3.112605 4.411605 2.340520 -0.000007 0.000043 0.000022
4 C -2.038667 1.997078 -1.314707 -0.000066 0.000140 -0.000061
5 C 0.850228 1.901390 -1.499667 0.000020 -0.000186 -0.000245
6 C 2.135235 -0.192320 0.049819 0.000154 0.000495 0.000266
7 H 1.656871 0.042001 2.041600 0.000001 -0.000620 -0.000339
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 2398.8 date: Sun Apr 24 11:40:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20197E-06
Largest S eigenvalue : 6.20197E-06
Time after variat. SCF: 2370.5
Time prior to 1st pass: 2370.5
Resetting Diis
Total DFT energy = -551.617616413277
One electron energy = -1889.407793803625
Coulomb energy = 836.316158615922
Exchange-Corr. energy = -71.664244539719
Nuclear repulsion energy = 573.138263314146
Numeric. integr. density = 78.000036959085
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000032 0.000032 -0.000011
2 C -2.872236 2.361623 1.410615 0.000059 -0.000104 0.000041
3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000018
4 C -2.038667 1.997078 -1.314707 -0.000070 0.000147 -0.000063
5 C 0.850228 1.901390 -1.499667 -0.000014 -0.000156 -0.000165
6 C 2.135235 -0.192320 0.049819 0.000707 -0.000366 -0.003016
7 H 1.656871 0.052001 2.051600 -0.000632 0.000332 0.003169
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 2428.9 date: Sun Apr 24 11:41:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20600E-06
Largest S eigenvalue : 6.20600E-06
Time after variat. SCF: 2400.4
Time prior to 1st pass: 2400.4
Resetting Diis
Total DFT energy = -551.617616052581
One electron energy = -1889.502421309401
Coulomb energy = 836.359686207350
Exchange-Corr. energy = -71.668033859405
Nuclear repulsion energy = 573.193152908876
Numeric. integr. density = 78.000034500641
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000071 0.000044 -0.000020
2 C -2.872236 2.361623 1.410615 0.000081 -0.000131 0.000043
3 O -3.112605 4.411605 2.340520 -0.000010 0.000039 0.000018
4 C -2.038667 1.997078 -1.314707 -0.000077 0.000150 -0.000068
5 C 0.850228 1.901390 -1.499667 -0.000033 -0.000158 0.000196
6 C 2.135235 -0.192320 0.049819 -0.000352 0.000326 0.002965
7 H 1.656871 0.052001 2.031600 0.000539 -0.000373 -0.003256
8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 2459.0 date: Sun Apr 24 11:41:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20025E-06
Largest S eigenvalue : 6.20025E-06
Time after variat. SCF: 2430.1
Time prior to 1st pass: 2430.1
Resetting Diis
Total DFT energy = -551.617587499633
One electron energy = -1889.409425431186
Coulomb energy = 836.314996621129
Exchange-Corr. energy = -71.664544571538
Nuclear repulsion energy = 573.141385881962
Numeric. integr. density = 78.000034322884
Total iterative time = 29.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000025 -0.000129 -0.000019
2 C -2.872236 2.361623 1.410615 0.000091 0.000028 -0.000021
3 O -3.112605 4.411605 2.340520 -0.000017 -0.000034 0.000014
4 C -2.038667 1.997078 -1.314707 -0.000061 0.000169 -0.000048
5 C 0.850228 1.901390 -1.499667 0.000113 -0.000032 0.000122
6 C 2.135235 -0.192320 0.049819 -0.000645 -0.000137 -0.000223
7 H 1.656871 0.052001 2.041600 -0.000026 0.000046 0.000044
8 C 1.090460 -2.763979 -0.748940 0.009125 0.001655 -0.002335
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 2501.4 date: Sun Apr 24 11:42:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20759E-06
Largest S eigenvalue : 6.20759E-06
Time after variat. SCF: 2472.2
Time prior to 1st pass: 2472.2
Resetting Diis
Total DFT energy = -551.617585182091
One electron energy = -1889.501456012094
Coulomb energy = 836.361164092666
Exchange-Corr. energy = -71.667763609360
Nuclear repulsion energy = 573.190470346696
Numeric. integr. density = 78.000037076911
Total iterative time = 29.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000078 0.000207 -0.000013
2 C -2.872236 2.361623 1.410615 0.000049 -0.000267 0.000104
3 O -3.112605 4.411605 2.340520 -0.000005 0.000112 0.000024
4 C -2.038667 1.997078 -1.314707 -0.000087 0.000126 -0.000082
5 C 0.850228 1.901390 -1.499667 -0.000161 -0.000282 -0.000091
6 C 2.135235 -0.192320 0.049819 0.001032 0.000076 0.000062
7 H 1.656871 0.052001 2.041600 -0.000099 -0.000073 -0.000024
8 C 1.070460 -2.763979 -0.748940 -0.009438 -0.001710 0.002397
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 2543.8 date: Sun Apr 24 11:43:23 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19383E-06
Largest S eigenvalue : 6.19383E-06
Time after variat. SCF: 2514.3
Time prior to 1st pass: 2514.3
Resetting Diis
Total DFT energy = -551.617604151246
One electron energy = -1889.513062273485
Coulomb energy = 836.364437194077
Exchange-Corr. energy = -71.664838976669
Nuclear repulsion energy = 573.195859904830
Numeric. integr. density = 78.000035782137
Total iterative time = 29.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000060 -0.000029 -0.000024
2 C -2.872236 2.361623 1.410615 0.000095 -0.000104 -0.000007
3 O -3.112605 4.411605 2.340520 -0.000020 0.000034 0.000035
4 C -2.038667 1.997078 -1.314707 -0.000066 0.000152 -0.000062
5 C 0.850228 1.901390 -1.499667 0.000013 -0.000504 0.000025
6 C 2.135235 -0.192320 0.049819 -0.000162 -0.001558 -0.000335
7 H 1.656871 0.052001 2.041600 -0.000040 -0.000059 -0.000001
8 C 1.080460 -2.753979 -0.748940 0.001636 0.005672 0.000898
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 2586.3 date: Sun Apr 24 11:44:06 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21381E-06
Largest S eigenvalue : 6.21381E-06
Time after variat. SCF: 2556.4
Time prior to 1st pass: 2556.4
Resetting Diis
Total DFT energy = -551.617605123269
One electron energy = -1889.396848330775
Coulomb energy = 836.311249311763
Exchange-Corr. energy = -71.667411420642
Nuclear repulsion energy = 573.135405316385
Numeric. integr. density = 78.000035758991
Total iterative time = 29.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000043 0.000105 -0.000008
2 C -2.872236 2.361623 1.410615 0.000046 -0.000132 0.000090
3 O -3.112605 4.411605 2.340520 -0.000003 0.000044 0.000003
4 C -2.038667 1.997078 -1.314707 -0.000082 0.000143 -0.000069
5 C 0.850228 1.901390 -1.499667 -0.000058 0.000186 0.000007
6 C 2.135235 -0.192320 0.049819 0.000532 0.001472 0.000160
7 H 1.656871 0.052001 2.041600 -0.000084 0.000031 0.000021
8 C 1.080460 -2.773979 -0.748940 -0.001762 -0.005581 -0.000884
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 2628.7 date: Sun Apr 24 11:44:48 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19056E-06
Largest S eigenvalue : 6.19056E-06
Time after variat. SCF: 2598.5
Time prior to 1st pass: 2598.5
Resetting Diis
Total DFT energy = -551.617611775834
One electron energy = -1889.454804915222
Coulomb energy = 836.337712794011
Exchange-Corr. energy = -71.666266840175
Nuclear repulsion energy = 573.165747185552
Numeric. integr. density = 78.000035983506
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000064 0.000084 -0.000021
2 C -2.872236 2.361623 1.410615 0.000067 -0.000181 0.000055
3 O -3.112605 4.411605 2.340520 -0.000012 0.000066 0.000024
4 C -2.038667 1.997078 -1.314707 -0.000088 0.000144 -0.000082
5 C 0.850228 1.901390 -1.499667 0.000089 0.000014 0.000119
6 C 2.135235 -0.192320 0.049819 0.000026 -0.000317 -0.001123
7 H 1.656871 0.052001 2.041600 -0.000158 -0.000355 -0.000102
8 C 1.080460 -2.763979 -0.738940 -0.002520 0.000912 0.004187
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 2659.3 date: Sun Apr 24 11:45:18 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21738E-06
Largest S eigenvalue : 6.21738E-06
Time after variat. SCF: 2628.8
Time prior to 1st pass: 2628.8
Resetting Diis
Total DFT energy = -551.617611701966
One electron energy = -1889.454193047153
Coulomb energy = 836.337582645669
Exchange-Corr. energy = -71.666005380894
Nuclear repulsion energy = 573.165004080413
Numeric. integr. density = 78.000035428323
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000039 -0.000009 -0.000011
2 C -2.872236 2.361623 1.410615 0.000073 -0.000053 0.000029
3 O -3.112605 4.411605 2.340520 -0.000011 0.000010 0.000013
4 C -2.038667 1.997078 -1.314707 -0.000059 0.000151 -0.000049
5 C 0.850228 1.901390 -1.499667 -0.000135 -0.000329 -0.000088
6 C 2.135235 -0.192320 0.049819 0.000360 0.000255 0.000965
7 H 1.656871 0.052001 2.041600 0.000033 0.000326 0.000120
8 C 1.080460 -2.763979 -0.758940 0.002401 -0.000878 -0.004191
9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 2689.8 date: Sun Apr 24 11:45:49 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20154E-06
Largest S eigenvalue : 6.20154E-06
Time after variat. SCF: 2659.1
Time prior to 1st pass: 2659.1
Resetting Diis
Total DFT energy = -551.617593866293
One electron energy = -1889.704088925257
Coulomb energy = 836.460358270152
Exchange-Corr. energy = -71.669918977175
Nuclear repulsion energy = 573.296055765987
Numeric. integr. density = 78.000038206659
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000067 0.000228 0.000015
2 C -2.872236 2.361623 1.410615 0.000046 -0.000249 0.000115
3 O -3.112605 4.411605 2.340520 -0.000006 0.000108 0.000017
4 C -2.038667 1.997078 -1.314707 -0.000101 0.000140 -0.000097
5 C 0.850228 1.901390 -1.499667 -0.000102 -0.000152 -0.000019
6 C 2.135235 -0.192320 0.049819 0.000051 -0.000187 0.000069
7 H 1.656871 0.052001 2.041600 -0.000072 -0.000008 0.000007
8 C 1.080460 -2.763979 -0.748940 -0.006439 -0.002149 0.001493
9 O -0.985207 -3.485816 -0.139475 0.007381 0.002245 -0.002159
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 2720.5 date: Sun Apr 24 11:46:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20639E-06
Largest S eigenvalue : 6.20639E-06
Time after variat. SCF: 2689.5
Time prior to 1st pass: 2689.5
Resetting Diis
Total DFT energy = -551.617595272854
One electron energy = -1889.207013731379
Coulomb energy = 836.215918736084
Exchange-Corr. energy = -71.662400818328
Nuclear repulsion energy = 573.035900540769
Numeric. integr. density = 78.000033314713
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000036 -0.000152 -0.000047
2 C -2.872236 2.361623 1.410615 0.000094 0.000013 -0.000032
3 O -3.112605 4.411605 2.340520 -0.000016 -0.000031 0.000020
4 C -2.038667 1.997078 -1.314707 -0.000046 0.000153 -0.000034
5 C 0.850228 1.901390 -1.499667 0.000056 -0.000163 0.000050
6 C 2.135235 -0.192320 0.049819 0.000334 0.000125 -0.000229
7 H 1.656871 0.052001 2.041600 -0.000052 -0.000017 0.000013
8 C 1.080460 -2.763979 -0.748940 0.006077 0.002110 -0.001391
9 O -1.005207 -3.485816 -0.139475 -0.007075 -0.002121 0.002002
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 2751.2 date: Sun Apr 24 11:46:50 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20294E-06
Largest S eigenvalue : 6.20294E-06
Time after variat. SCF: 2719.9
Time prior to 1st pass: 2719.9
Resetting Diis
Total DFT energy = -551.617622567590
One electron energy = -1889.702008824820
Coulomb energy = 836.461717829069
Exchange-Corr. energy = -71.667413248719
Nuclear repulsion energy = 573.290081676880
Numeric. integr. density = 78.000036220458
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000016 -0.000021 -0.000073
2 C -2.872236 2.361623 1.410615 0.000072 -0.000074 0.000034
3 O -3.112605 4.411605 2.340520 -0.000010 0.000018 0.000014
4 C -2.038667 1.997078 -1.314707 -0.000069 0.000126 -0.000051
5 C 0.850228 1.901390 -1.499667 -0.000032 -0.000122 0.000014
6 C 2.135235 -0.192320 0.049819 -0.000132 -0.000018 -0.000016
7 H 1.656871 0.052001 2.041600 -0.000070 -0.000012 0.000018
8 C 1.080460 -2.763979 -0.748940 -0.002218 -0.001890 0.000448
9 O -0.995207 -3.475816 -0.139475 0.002232 0.001869 -0.000386
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 2782.3 date: Sun Apr 24 11:47:21 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20501E-06
Largest S eigenvalue : 6.20501E-06
Time after variat. SCF: 2750.3
Time prior to 1st pass: 2750.3
Resetting Diis
Total DFT energy = -551.617622598431
One electron energy = -1889.207702496085
Coulomb energy = 836.213896832818
Exchange-Corr. energy = -71.664856703900
Nuclear repulsion energy = 573.041039768735
Numeric. integr. density = 78.000035280258
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000118 0.000097 0.000040
2 C -2.872236 2.361623 1.410615 0.000069 -0.000161 0.000049
3 O -3.112605 4.411605 2.340520 -0.000012 0.000058 0.000023
4 C -2.038667 1.997078 -1.314707 -0.000078 0.000167 -0.000079
5 C 0.850228 1.901390 -1.499667 -0.000015 -0.000191 0.000016
6 C 2.135235 -0.192320 0.049819 0.000516 -0.000040 -0.000145
7 H 1.656871 0.052001 2.041600 -0.000054 -0.000013 0.000003
8 C 1.080460 -2.763979 -0.748940 0.002049 0.001954 -0.000418
9 O -0.995207 -3.495816 -0.139475 -0.002133 -0.001849 0.000314
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 2813.0 date: Sun Apr 24 11:47:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19988E-06
Largest S eigenvalue : 6.19988E-06
Time after variat. SCF: 2780.8
Time prior to 1st pass: 2780.8
Resetting Diis
Total DFT energy = -551.617627071563
One electron energy = -1889.398810665559
Coulomb energy = 836.309753991988
Exchange-Corr. energy = -71.664890681730
Nuclear repulsion energy = 573.136320283737
Numeric. integr. density = 78.000034956504
Total iterative time = 17.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000001 -0.000109 -0.000007
2 C -2.872236 2.361623 1.410615 0.000098 -0.000015 -0.000036
3 O -3.112605 4.411605 2.340520 -0.000018 -0.000011 0.000029
4 C -2.038667 1.997078 -1.314707 -0.000085 0.000156 -0.000067
5 C 0.850228 1.901390 -1.499667 -0.000034 -0.000188 0.000013
6 C 2.135235 -0.192320 0.049819 0.000189 -0.000053 0.000078
7 H 1.656871 0.052001 2.041600 -0.000058 0.000022 0.000033
8 C 1.080460 -2.763979 -0.748940 0.001457 0.000478 -0.001328
9 O -0.995207 -3.485816 -0.129475 -0.002083 -0.000348 0.001258
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 2843.7 date: Sun Apr 24 11:48:23 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20801E-06
Largest S eigenvalue : 6.20801E-06
Time after variat. SCF: 2811.2
Time prior to 1st pass: 2811.2
Resetting Diis
Total DFT energy = -551.617625938761
One electron energy = -1889.510298107778
Coulomb energy = 836.365569329529
Exchange-Corr. energy = -71.667371850140
Nuclear repulsion energy = 573.194474689628
Numeric. integr. density = 78.000036446799
Total iterative time = 17.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000102 0.000183 -0.000025
2 C -2.872236 2.361623 1.410615 0.000041 -0.000218 0.000121
3 O -3.112605 4.411605 2.340520 -0.000004 0.000087 0.000007
4 C -2.038667 1.997078 -1.314707 -0.000060 0.000139 -0.000064
5 C 0.850228 1.901390 -1.499667 -0.000011 -0.000129 0.000018
6 C 2.135235 -0.192320 0.049819 0.000194 -0.000009 -0.000243
7 H 1.656871 0.052001 2.041600 -0.000066 -0.000047 -0.000014
8 C 1.080460 -2.763979 -0.748940 -0.001594 -0.000420 0.001330
9 O -0.995207 -3.485816 -0.149475 0.002169 0.000372 -0.001311
10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 2874.5 date: Sun Apr 24 11:48:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20397E-06
Largest S eigenvalue : 6.20397E-06
Time after variat. SCF: 2841.7
Time prior to 1st pass: 2841.7
Resetting Diis
Total DFT energy = -551.617603864697
One electron energy = -1889.309724121253
Coulomb energy = 836.262328125739
Exchange-Corr. energy = -71.665742832512
Nuclear repulsion energy = 573.095534963329
Numeric. integr. density = 78.000036141274
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000063 0.000112 -0.000012
2 C -2.872236 2.361623 1.410615 0.000062 -0.000177 0.000068
3 O -3.112605 4.411605 2.340520 -0.000010 0.000070 0.000020
4 C -2.038667 1.997078 -1.314707 -0.000083 0.000149 -0.000074
5 C 0.850228 1.901390 -1.499667 -0.000019 -0.000169 0.000014
6 C 2.135235 -0.192320 0.049819 0.000198 -0.000014 0.000003
7 H 1.656871 0.052001 2.041600 -0.000047 -0.000011 0.000010
8 C 1.080460 -2.763979 -0.748940 -0.001681 0.000800 0.000902
9 O -0.995207 -3.485816 -0.139475 -0.000828 0.000294 0.000606
10 O 2.586173 -4.114717 -2.220642 0.005735 0.001159 -0.001603
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 2905.2 date: Sun Apr 24 11:49:24 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20395E-06
Largest S eigenvalue : 6.20395E-06
Time after variat. SCF: 2872.2
Time prior to 1st pass: 2872.2
Resetting Diis
Total DFT energy = -551.617604290015
One electron energy = -1889.600534356389
Coulomb energy = 836.413520206329
Exchange-Corr. energy = -71.666538737370
Nuclear repulsion energy = 573.235948597415
Numeric. integr. density = 78.000035379492
Total iterative time = 17.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000040 -0.000036 -0.000019
2 C -2.872236 2.361623 1.410615 0.000078 -0.000057 0.000015
3 O -3.112605 4.411605 2.340520 -0.000012 0.000006 0.000016
4 C -2.038667 1.997078 -1.314707 -0.000064 0.000149 -0.000056
5 C 0.850228 1.901390 -1.499667 -0.000027 -0.000145 0.000016
6 C 2.135235 -0.192320 0.049819 0.000188 -0.000040 -0.000164
7 H 1.656871 0.052001 2.041600 -0.000078 -0.000015 0.000011
8 C 1.080460 -2.763979 -0.748940 0.001572 -0.000773 -0.000915
9 O -0.995207 -3.485816 -0.139475 0.000910 -0.000274 -0.000683
10 O 2.566173 -4.114717 -2.220642 -0.005619 -0.001074 0.001804
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 2936.0 date: Sun Apr 24 11:49:55 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19278E-06
Largest S eigenvalue : 6.19278E-06
Time after variat. SCF: 2902.7
Time prior to 1st pass: 2902.7
Resetting Diis
Total DFT energy = -551.617612617623
One electron energy = -1889.725269127015
Coulomb energy = 836.472616244143
Exchange-Corr. energy = -71.668650547951
Nuclear repulsion energy = 573.303690813200
Numeric. integr. density = 78.000035078143
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000044 0.000035 -0.000012
2 C -2.872236 2.361623 1.410615 0.000063 -0.000102 0.000048
3 O -3.112605 4.411605 2.340520 -0.000007 0.000031 0.000014
4 C -2.038667 1.997078 -1.314707 -0.000075 0.000150 -0.000064
5 C 0.850228 1.901390 -1.499667 -0.000042 -0.000159 -0.000015
6 C 2.135235 -0.192320 0.049819 0.000377 -0.000207 -0.000415
7 H 1.656871 0.052001 2.041600 -0.000091 -0.000079 0.000004
8 C 1.080460 -2.763979 -0.748940 0.000345 -0.002131 -0.001028
9 O -0.995207 -3.485816 -0.139475 0.000115 0.000342 0.000031
10 O 2.576173 -4.104717 -2.220642 0.001145 0.003786 0.001537
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 2966.9 date: Sun Apr 24 11:50:26 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21498E-06
Largest S eigenvalue : 6.21498E-06
Time after variat. SCF: 2933.2
Time prior to 1st pass: 2933.2
Resetting Diis
Total DFT energy = -551.617612746093
One electron energy = -1889.184781941401
Coulomb energy = 836.203173393631
Exchange-Corr. energy = -71.663629171494
Nuclear repulsion energy = 573.027624973171
Numeric. integr. density = 78.000036358564
Total iterative time = 17.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000059 0.000042 -0.000020
2 C -2.872236 2.361623 1.410615 0.000077 -0.000134 0.000035
3 O -3.112605 4.411605 2.340520 -0.000015 0.000046 0.000024
4 C -2.038667 1.997078 -1.314707 -0.000073 0.000145 -0.000067
5 C 0.850228 1.901390 -1.499667 -0.000004 -0.000156 0.000045
6 C 2.135235 -0.192320 0.049819 0.000013 0.000147 0.000250
7 H 1.656871 0.052001 2.041600 -0.000034 0.000051 0.000016
8 C 1.080460 -2.763979 -0.748940 -0.000472 0.002173 0.001028
9 O -0.995207 -3.485816 -0.139475 -0.000034 -0.000315 -0.000101
10 O 2.576173 -4.124717 -2.220642 -0.001070 -0.003794 -0.001336
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 2997.7 date: Sun Apr 24 11:50:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21137E-06
Largest S eigenvalue : 6.21137E-06
Time after variat. SCF: 2963.8
Time prior to 1st pass: 2963.8
Resetting Diis
Total DFT energy = -551.617621466992
One electron energy = -1889.647095678669
Coulomb energy = 836.434673519595
Exchange-Corr. energy = -71.667809373926
Nuclear repulsion energy = 573.262610066007
Numeric. integr. density = 78.000035225106
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000046 0.000003 -0.000016
2 C -2.872236 2.361623 1.410615 0.000070 -0.000078 0.000031
3 O -3.112605 4.411605 2.340520 -0.000010 0.000020 0.000016
4 C -2.038667 1.997078 -1.314707 -0.000065 0.000151 -0.000051
5 C 0.850228 1.901390 -1.499667 -0.000060 -0.000196 -0.000040
6 C 2.135235 -0.192320 0.049819 0.000355 -0.000220 -0.000064
7 H 1.656871 0.052001 2.041600 -0.000069 -0.000017 0.000016
8 C 1.080460 -2.763979 -0.748940 0.000664 -0.001214 -0.001666
9 O -0.995207 -3.485816 -0.139475 0.000561 -0.000023 -0.000149
10 O 2.576173 -4.114717 -2.210642 -0.001708 0.001440 0.002151
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 3028.4 date: Sun Apr 24 11:51:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19647E-06
Largest S eigenvalue : 6.19647E-06
Time after variat. SCF: 2994.2
Time prior to 1st pass: 2994.2
Resetting Diis
Total DFT energy = -551.617623346310
One electron energy = -1889.262522624226
Coulomb energy = 836.240896214647
Exchange-Corr. energy = -71.664460231402
Nuclear repulsion energy = 573.068463294670
Numeric. integr. density = 78.000036257855
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000057 0.000073 -0.000016
2 C -2.872236 2.361623 1.410615 0.000070 -0.000156 0.000053
3 O -3.112605 4.411605 2.340520 -0.000012 0.000057 0.000021
4 C -2.038667 1.997078 -1.314707 -0.000083 0.000145 -0.000079
5 C 0.850228 1.901390 -1.499667 0.000014 -0.000118 0.000071
6 C 2.135235 -0.192320 0.049819 0.000034 0.000163 -0.000095
7 H 1.656871 0.052001 2.041600 -0.000055 -0.000010 0.000003
8 C 1.080460 -2.763979 -0.748940 -0.000781 0.001244 0.001676
9 O -0.995207 -3.485816 -0.139475 -0.000475 0.000047 0.000076
10 O 2.576173 -4.114717 -2.230642 0.001716 -0.001448 -0.001960
11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 3059.2 date: Sun Apr 24 11:51:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21776E-06
Largest S eigenvalue : 6.21776E-06
Time after variat. SCF: 3024.6
Time prior to 1st pass: 3024.6
Resetting Diis
Total DFT energy = -551.617606642816
One electron energy = -1889.191661799560
Coulomb energy = 836.202418553360
Exchange-Corr. energy = -71.665196660405
Nuclear repulsion energy = 573.036833263789
Numeric. integr. density = 78.000035575079
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000065 0.000048 -0.000011
2 C -2.872236 2.361623 1.410615 0.000081 -0.000137 0.000027
3 O -3.112605 4.411605 2.340520 -0.000014 0.000052 0.000028
4 C -2.038667 1.997078 -1.314707 -0.000071 0.000181 -0.000084
5 C 0.850228 1.901390 -1.499667 -0.000332 -0.000145 0.000014
6 C 2.135235 -0.192320 0.049819 -0.001893 0.000109 0.000327
7 H 1.656871 0.052001 2.041600 -0.000266 -0.000020 0.000040
8 C 1.080460 -2.763979 -0.748940 -0.000318 -0.000044 -0.000001
9 O -0.995207 -3.485816 -0.139475 -0.000007 -0.000046 -0.000029
10 O 2.576173 -4.114717 -2.220642 -0.000005 -0.000055 0.000098
11 N 4.870964 -0.146452 -0.412685 0.005261 0.000970 0.001313
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 3090.0 date: Sun Apr 24 11:52:29 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19032E-06
Largest S eigenvalue : 6.19032E-06
Time after variat. SCF: 3055.0
Time prior to 1st pass: 3055.0
Resetting Diis
Total DFT energy = -551.617604525367
One electron energy = -1889.719169528140
Coulomb energy = 836.473733489254
Exchange-Corr. energy = -71.667074943484
Nuclear repulsion energy = 573.294906457004
Numeric. integr. density = 78.000035862785
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000038 0.000027 -0.000021
2 C -2.872236 2.361623 1.410615 0.000060 -0.000096 0.000056
3 O -3.112605 4.411605 2.340520 -0.000009 0.000024 0.000009
4 C -2.038667 1.997078 -1.314707 -0.000076 0.000115 -0.000046
5 C 0.850228 1.901390 -1.499667 0.000290 -0.000172 0.000017
6 C 2.135235 -0.192320 0.049819 0.002357 -0.000164 -0.000502
7 H 1.656871 0.052001 2.041600 0.000143 -0.000007 -0.000022
8 C 1.080460 -2.763979 -0.748940 0.000186 0.000100 0.000022
9 O -0.995207 -3.485816 -0.139475 0.000084 0.000070 -0.000040
10 O 2.576173 -4.114717 -2.220642 0.000064 0.000033 0.000075
11 N 4.850964 -0.146452 -0.412685 -0.005498 -0.000839 -0.001099
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 3120.8 date: Sun Apr 24 11:53:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20707E-06
Largest S eigenvalue : 6.20707E-06
Time after variat. SCF: 3085.6
Time prior to 1st pass: 3085.6
Resetting Diis
Total DFT energy = -551.617604767746
One electron energy = -1889.433415046833
Coulomb energy = 836.326190212919
Exchange-Corr. energy = -71.667008208486
Nuclear repulsion energy = 573.156628274654
Numeric. integr. density = 78.000035004618
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000050 0.000059 -0.000019
2 C -2.872236 2.361623 1.410615 0.000059 -0.000131 0.000070
3 O -3.112605 4.411605 2.340520 -0.000008 0.000044 0.000012
4 C -2.038667 1.997078 -1.314707 -0.000067 0.000123 -0.000040
5 C 0.850228 1.901390 -1.499667 0.000252 -0.000168 -0.000026
6 C 2.135235 -0.192320 0.049819 0.000015 -0.000851 0.000088
7 H 1.656871 0.052001 2.041600 -0.000033 -0.000001 0.000016
8 C 1.080460 -2.763979 -0.748940 -0.000292 -0.000027 0.000005
9 O -0.995207 -3.485816 -0.139475 -0.000067 -0.000055 -0.000023
10 O 2.576173 -4.114717 -2.220642 -0.000175 -0.000093 0.000078
11 N 4.860964 -0.136452 -0.412685 0.000870 0.005513 -0.002215
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 3151.6 date: Sun Apr 24 11:53:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20110E-06
Largest S eigenvalue : 6.20110E-06
Time after variat. SCF: 3116.1
Time prior to 1st pass: 3116.1
Resetting Diis
Total DFT energy = -551.617606709905
One electron energy = -1889.476268606159
Coulomb energy = 836.349384513421
Exchange-Corr. energy = -71.665254672309
Nuclear repulsion energy = 573.174532055142
Numeric. integr. density = 78.000036369457
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000054 0.000017 -0.000011
2 C -2.872236 2.361623 1.410615 0.000082 -0.000101 0.000014
3 O -3.112605 4.411605 2.340520 -0.000014 0.000032 0.000024
4 C -2.038667 1.997078 -1.314707 -0.000080 0.000174 -0.000091
5 C 0.850228 1.901390 -1.499667 -0.000296 -0.000147 0.000057
6 C 2.135235 -0.192320 0.049819 0.000366 0.000792 -0.000248
7 H 1.656871 0.052001 2.041600 -0.000094 -0.000026 0.000005
8 C 1.080460 -2.763979 -0.748940 0.000161 0.000081 0.000014
9 O -0.995207 -3.485816 -0.139475 0.000141 0.000077 -0.000046
10 O 2.576173 -4.114717 -2.220642 0.000234 0.000075 0.000099
11 N 4.860964 -0.156452 -0.412685 -0.000955 -0.005255 0.002323
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 3182.4 date: Sun Apr 24 11:54:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21727E-06
Largest S eigenvalue : 6.21727E-06
Time after variat. SCF: 3146.6
Time prior to 1st pass: 3146.6
Resetting Diis
Total DFT energy = -551.617609076357
One electron energy = -1889.467251465247
Coulomb energy = 836.343398349713
Exchange-Corr. energy = -71.667175857871
Nuclear repulsion energy = 573.173419897049
Numeric. integr. density = 78.000035335586
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000038 0.000028 0.000001
2 C -2.872236 2.361623 1.410615 0.000065 -0.000099 0.000015
3 O -3.112605 4.411605 2.340520 -0.000010 0.000038 0.000028
4 C -2.038667 1.997078 -1.314707 -0.000087 0.000189 -0.000069
5 C 0.850228 1.901390 -1.499667 -0.000254 -0.000156 0.000031
6 C 2.135235 -0.192320 0.049819 0.000321 0.000136 -0.000994
7 H 1.656871 0.052001 2.041600 0.000255 0.000020 0.000039
8 C 1.080460 -2.763979 -0.748940 0.000001 -0.000013 -0.000029
9 O -0.995207 -3.485816 -0.139475 -0.000003 0.000015 0.000002
10 O 2.576173 -4.114717 -2.220642 -0.000067 -0.000049 0.000140
11 N 4.860964 -0.146452 -0.402685 0.001181 -0.002219 0.004636
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 3213.2 date: Sun Apr 24 11:54:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19067E-06
Largest S eigenvalue : 6.19067E-06
Time after variat. SCF: 3177.0
Time prior to 1st pass: 3177.0
Resetting Diis
Total DFT energy = -551.617611205576
One electron energy = -1889.442090899097
Coulomb energy = 836.332009577274
Exchange-Corr. energy = -71.665082663611
Nuclear repulsion energy = 573.157552779858
Numeric. integr. density = 78.000035984925
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000065 0.000047 -0.000031
2 C -2.872236 2.361623 1.410615 0.000075 -0.000133 0.000068
3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000009
4 C -2.038667 1.997078 -1.314707 -0.000060 0.000108 -0.000062
5 C 0.850228 1.901390 -1.499667 0.000208 -0.000159 -0.000001
6 C 2.135235 -0.192320 0.049819 0.000061 -0.000189 0.000830
7 H 1.656871 0.052001 2.041600 -0.000378 -0.000047 -0.000019
8 C 1.080460 -2.763979 -0.748940 -0.000134 0.000067 0.000048
9 O -0.995207 -3.485816 -0.139475 0.000078 0.000008 -0.000072
10 O 2.576173 -4.114717 -2.220642 0.000123 0.000030 0.000035
11 N 4.860964 -0.146452 -0.422685 -0.001252 0.002316 -0.004395
12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 3244.0 date: Sun Apr 24 11:55:03 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20283E-06
Largest S eigenvalue : 6.20283E-06
Time after variat. SCF: 3207.5
Time prior to 1st pass: 3207.5
Resetting Diis
Total DFT energy = -551.617629987731
One electron energy = -1889.466534820817
Coulomb energy = 836.342906620980
Exchange-Corr. energy = -71.665844821542
Nuclear repulsion energy = 573.171843033648
Numeric. integr. density = 78.000036449253
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000523 0.000893 0.000665
2 C -2.872236 2.361623 1.410615 0.000047 -0.000096 -0.000073
3 O -3.112605 4.411605 2.340520 0.000042 -0.000035 0.000047
4 C -2.038667 1.997078 -1.314707 -0.000088 0.000137 -0.000049
5 C 0.850228 1.901390 -1.499667 -0.000016 -0.000166 0.000026
6 C 2.135235 -0.192320 0.049819 0.000188 -0.000030 -0.000071
7 H 1.656871 0.052001 2.041600 -0.000067 -0.000020 0.000004
8 C 1.080460 -2.763979 -0.748940 -0.000217 0.000021 0.000078
9 O -0.995207 -3.485816 -0.139475 0.000094 -0.000009 -0.000102
10 O 2.576173 -4.114717 -2.220642 0.000081 -0.000027 0.000056
11 N 4.860964 -0.146452 -0.412685 -0.000056 0.000080 0.000076
12 H -2.787054 -1.239662 1.777993 0.000501 -0.000723 -0.000589
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 3274.8 date: Sun Apr 24 11:55:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20510E-06
Largest S eigenvalue : 6.20510E-06
Time after variat. SCF: 3237.9
Time prior to 1st pass: 3237.9
Resetting Diis
Total DFT energy = -551.617630519410
One electron energy = -1889.443369903637
Coulomb energy = 836.332824552517
Exchange-Corr. energy = -71.666417521956
Nuclear repulsion energy = 573.159332353666
Numeric. integr. density = 78.000035462855
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000405 -0.000809 -0.000692
2 C -2.872236 2.361623 1.410615 0.000095 -0.000136 0.000155
3 O -3.112605 4.411605 2.340520 -0.000065 0.000110 -0.000010
4 C -2.038667 1.997078 -1.314707 -0.000060 0.000159 -0.000082
5 C 0.850228 1.901390 -1.499667 -0.000030 -0.000149 0.000004
6 C 2.135235 -0.192320 0.049819 0.000199 -0.000025 -0.000090
7 H 1.656871 0.052001 2.041600 -0.000057 -0.000006 0.000015
8 C 1.080460 -2.763979 -0.748940 0.000071 0.000033 -0.000054
9 O -0.995207 -3.485816 -0.139475 -0.000015 0.000033 0.000031
10 O 2.576173 -4.114717 -2.220642 -0.000019 0.000005 0.000116
11 N 4.860964 -0.146452 -0.412685 -0.000075 0.000059 0.000091
12 H -2.807054 -1.239662 1.777993 -0.000461 0.000733 0.000574
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 3305.6 date: Sun Apr 24 11:56:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20361E-06
Largest S eigenvalue : 6.20361E-06
Time after variat. SCF: 3268.5
Time prior to 1st pass: 3268.5
Resetting Diis
Total DFT energy = -551.617614119482
One electron energy = -1889.494302400851
Coulomb energy = 836.353934653335
Exchange-Corr. energy = -71.667675984381
Nuclear repulsion energy = 573.190429612415
Numeric. integr. density = 78.000035858462
Total iterative time = 17.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000716 -0.002993 -0.001677
2 C -2.872236 2.361623 1.410615 0.000122 -0.000609 -0.000095
3 O -3.112605 4.411605 2.340520 -0.000015 0.000082 0.000064
4 C -2.038667 1.997078 -1.314707 -0.000078 0.000178 -0.000069
5 C 0.850228 1.901390 -1.499667 -0.000043 -0.000157 0.000006
6 C 2.135235 -0.192320 0.049819 0.000187 -0.000026 -0.000066
7 H 1.656871 0.052001 2.041600 -0.000070 -0.000011 0.000005
8 C 1.080460 -2.763979 -0.748940 0.000095 0.000111 -0.000028
9 O -0.995207 -3.485816 -0.139475 -0.000091 -0.000089 0.000008
10 O 2.576173 -4.114717 -2.220642 -0.000053 -0.000004 0.000129
11 N 4.860964 -0.146452 -0.412685 -0.000067 0.000048 0.000080
12 H -2.797054 -1.229662 1.777993 -0.000728 0.003461 0.001711
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 3336.5 date: Sun Apr 24 11:56:36 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20436E-06
Largest S eigenvalue : 6.20436E-06
Time after variat. SCF: 3299.0
Time prior to 1st pass: 3299.0
Resetting Diis
Total DFT energy = -551.617614639124
One electron energy = -1889.415963328492
Coulomb energy = 836.321934772005
Exchange-Corr. energy = -71.664601944648
Nuclear repulsion energy = 573.141015862011
Numeric. integr. density = 78.000035708806
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000789 0.002998 0.001580
2 C -2.872236 2.361623 1.410615 0.000020 0.000369 0.000175
3 O -3.112605 4.411605 2.340520 -0.000007 -0.000006 -0.000027
4 C -2.038667 1.997078 -1.314707 -0.000070 0.000118 -0.000061
5 C 0.850228 1.901390 -1.499667 -0.000003 -0.000158 0.000025
6 C 2.135235 -0.192320 0.049819 0.000201 -0.000030 -0.000095
7 H 1.656871 0.052001 2.041600 -0.000054 -0.000015 0.000015
8 C 1.080460 -2.763979 -0.748940 -0.000244 -0.000059 0.000052
9 O -0.995207 -3.485816 -0.139475 0.000174 0.000114 -0.000080
10 O 2.576173 -4.114717 -2.220642 0.000116 -0.000018 0.000042
11 N 4.860964 -0.146452 -0.412685 -0.000063 0.000091 0.000086
12 H -2.797054 -1.249662 1.777993 0.000719 -0.003365 -0.001650
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 3367.3 date: Sun Apr 24 11:57:06 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20285E-06
Largest S eigenvalue : 6.20285E-06
Time after variat. SCF: 3329.4
Time prior to 1st pass: 3329.4
Resetting Diis
Total DFT energy = -551.617624041974
One electron energy = -1889.456062117854
Coulomb energy = 836.338348295560
Exchange-Corr. energy = -71.667034598843
Nuclear repulsion energy = 573.167124379162
Numeric. integr. density = 78.000036233196
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 0.000653 -0.001969 -0.001851
2 C -2.872236 2.361623 1.410615 -0.000047 -0.000016 0.000267
3 O -3.112605 4.411605 2.340520 0.000022 0.000165 0.000004
4 C -2.038667 1.997078 -1.314707 -0.000058 0.000185 -0.000081
5 C 0.850228 1.901390 -1.499667 -0.000025 -0.000162 0.000006
6 C 2.135235 -0.192320 0.049819 0.000193 -0.000023 -0.000071
7 H 1.656871 0.052001 2.041600 -0.000069 -0.000016 0.000009
8 C 1.080460 -2.763979 -0.748940 0.000063 0.000070 -0.000034
9 O -0.995207 -3.485816 -0.139475 -0.000070 0.000003 -0.000052
10 O 2.576173 -4.114717 -2.220642 -0.000024 -0.000005 0.000126
11 N 4.860964 -0.146452 -0.412685 -0.000069 0.000058 0.000078
12 H -2.797054 -1.239662 1.787993 -0.000576 0.001714 0.001689
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 3398.1 date: Sun Apr 24 11:57:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20513E-06
Largest S eigenvalue : 6.20513E-06
Time after variat. SCF: 3359.9
Time prior to 1st pass: 3359.9
Resetting Diis
Total DFT energy = -551.617623826764
One electron energy = -1889.453936131564
Coulomb energy = 836.337416648708
Exchange-Corr. energy = -71.665231819696
Nuclear repulsion energy = 573.164127475787
Numeric. integr. density = 78.000035268878
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000744 0.002008 0.001821
2 C -2.872236 2.361623 1.410615 0.000186 -0.000215 -0.000185
3 O -3.112605 4.411605 2.340520 -0.000044 -0.000090 0.000032
4 C -2.038667 1.997078 -1.314707 -0.000090 0.000110 -0.000049
5 C 0.850228 1.901390 -1.499667 -0.000021 -0.000153 0.000025
6 C 2.135235 -0.192320 0.049819 0.000194 -0.000033 -0.000090
7 H 1.656871 0.052001 2.041600 -0.000055 -0.000010 0.000012
8 C 1.080460 -2.763979 -0.748940 -0.000209 -0.000017 0.000058
9 O -0.995207 -3.485816 -0.139475 0.000151 0.000022 -0.000018
10 O 2.576173 -4.114717 -2.220642 0.000086 -0.000017 0.000046
11 N 4.860964 -0.146452 -0.412685 -0.000061 0.000081 0.000088
12 H -2.797054 -1.239662 1.767993 0.000588 -0.001659 -0.001698
13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 3428.9 date: Sun Apr 24 11:58:08 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19854E-06
Largest S eigenvalue : 6.19854E-06
Time after variat. SCF: 3390.4
Time prior to 1st pass: 3390.4
Resetting Diis
Total DFT energy = -551.617628491966
One electron energy = -1889.476333973728
Coulomb energy = 836.348302414173
Exchange-Corr. energy = -71.666762960688
Nuclear repulsion energy = 573.177166028276
Numeric. integr. density = 78.000036253085
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000057 0.000032 0.000019
2 C -2.872236 2.361623 1.410615 0.000097 -0.000204 0.000093
3 O -3.112605 4.411605 2.340520 -0.000015 0.000032 0.000015
4 C -2.038667 1.997078 -1.314707 -0.000800 0.000857 -0.000551
5 C 0.850228 1.901390 -1.499667 -0.000165 0.000118 -0.000166
6 C 2.135235 -0.192320 0.049819 0.000138 -0.000040 -0.000059
7 H 1.656871 0.052001 2.041600 -0.000061 -0.000016 0.000011
8 C 1.080460 -2.763979 -0.748940 -0.000084 0.000011 0.000012
9 O -0.995207 -3.485816 -0.139475 0.000052 0.000013 -0.000034
10 O 2.576173 -4.114717 -2.220642 0.000033 -0.000007 0.000087
11 N 4.860964 -0.146452 -0.412685 -0.000076 0.000083 0.000072
12 H -2.797054 -1.239662 1.777993 0.000010 0.000016 -0.000005
13 H -2.694989 3.629287 -2.367812 0.000836 -0.000782 0.000495
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 3459.8 date: Sun Apr 24 11:58:39 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20938E-06
Largest S eigenvalue : 6.20938E-06
Time after variat. SCF: 3420.8
Time prior to 1st pass: 3420.8
Resetting Diis
Total DFT energy = -551.617628431067
One electron energy = -1889.433622162011
Coulomb energy = 836.327416850663
Exchange-Corr. energy = -71.665493785776
Nuclear repulsion energy = 573.154070666056
Numeric. integr. density = 78.000035201223
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000047 0.000044 -0.000050
2 C -2.872236 2.361623 1.410615 0.000043 -0.000029 -0.000010
3 O -3.112605 4.411605 2.340520 -0.000007 0.000044 0.000021
4 C -2.038667 1.997078 -1.314707 0.000661 -0.000557 0.000418
5 C 0.850228 1.901390 -1.499667 0.000115 -0.000431 0.000195
6 C 2.135235 -0.192320 0.049819 0.000248 -0.000016 -0.000104
7 H 1.656871 0.052001 2.041600 -0.000064 -0.000011 0.000010
8 C 1.080460 -2.763979 -0.748940 -0.000050 0.000042 0.000007
9 O -0.995207 -3.485816 -0.139475 0.000023 0.000009 -0.000035
10 O 2.576173 -4.114717 -2.220642 0.000025 -0.000012 0.000088
11 N 4.860964 -0.146452 -0.412685 -0.000054 0.000056 0.000094
12 H -2.797054 -1.239662 1.777993 0.000015 0.000001 -0.000005
13 H -2.714989 3.629287 -2.367812 -0.000861 0.000783 -0.000474
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 3490.6 date: Sun Apr 24 11:59:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20221E-06
Largest S eigenvalue : 6.20221E-06
Time after variat. SCF: 3451.3
Time prior to 1st pass: 3451.3
Resetting Diis
Total DFT energy = -551.617620340567
One electron energy = -1889.418106246327
Coulomb energy = 836.319727808607
Exchange-Corr. energy = -71.664662279254
Nuclear repulsion energy = 573.145420376407
Numeric. integr. density = 78.000035927287
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000044 0.000044 -0.000014
2 C -2.872236 2.361623 1.410615 0.000039 -0.000094 0.000038
3 O -3.112605 4.411605 2.340520 -0.000008 0.000041 -0.000004
4 C -2.038667 1.997078 -1.314707 0.000633 -0.002140 0.001079
5 C 0.850228 1.901390 -1.499667 -0.000022 -0.000157 0.000005
6 C 2.135235 -0.192320 0.049819 0.000191 -0.000017 -0.000087
7 H 1.656871 0.052001 2.041600 -0.000064 -0.000013 0.000011
8 C 1.080460 -2.763979 -0.748940 -0.000075 0.000031 0.000013
9 O -0.995207 -3.485816 -0.139475 0.000044 0.000001 -0.000031
10 O 2.576173 -4.114717 -2.220642 0.000033 -0.000011 0.000084
11 N 4.860964 -0.146452 -0.412685 -0.000067 0.000071 0.000083
12 H -2.797054 -1.239662 1.777993 0.000013 0.000010 -0.000013
13 H -2.704989 3.639287 -2.367812 -0.000775 0.002431 -0.001222
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 3521.5 date: Sun Apr 24 11:59:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20572E-06
Largest S eigenvalue : 6.20572E-06
Time after variat. SCF: 3481.8
Time prior to 1st pass: 3481.8
Resetting Diis
Total DFT energy = -551.617620084961
One electron energy = -1889.492020667422
Coulomb energy = 836.356084209935
Exchange-Corr. energy = -71.667607247499
Nuclear repulsion energy = 573.185923620024
Numeric. integr. density = 78.000035533048
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000060 0.000032 -0.000016
2 C -2.872236 2.361623 1.410615 0.000103 -0.000141 0.000044
3 O -3.112605 4.411605 2.340520 -0.000014 0.000035 0.000041
4 C -2.038667 1.997078 -1.314707 -0.000812 0.002490 -0.001256
5 C 0.850228 1.901390 -1.499667 -0.000024 -0.000159 0.000026
6 C 2.135235 -0.192320 0.049819 0.000196 -0.000039 -0.000075
7 H 1.656871 0.052001 2.041600 -0.000061 -0.000013 0.000009
8 C 1.080460 -2.763979 -0.748940 -0.000062 0.000022 0.000007
9 O -0.995207 -3.485816 -0.139475 0.000032 0.000023 -0.000039
10 O 2.576173 -4.114717 -2.220642 0.000026 -0.000008 0.000090
11 N 4.860964 -0.146452 -0.412685 -0.000063 0.000068 0.000083
12 H -2.797054 -1.239662 1.777993 0.000011 0.000008 0.000004
13 H -2.704989 3.619287 -2.367812 0.000788 -0.002481 0.001287
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 3552.3 date: Sun Apr 24 12:00:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20407E-06
Largest S eigenvalue : 6.20407E-06
Time after variat. SCF: 3512.3
Time prior to 1st pass: 3512.3
Resetting Diis
Total DFT energy = -551.617625860446
One electron energy = -1889.489552595768
Coulomb energy = 836.354818729303
Exchange-Corr. energy = -71.667168036370
Nuclear repulsion energy = 573.184276042389
Numeric. integr. density = 78.000035757497
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000018 0.000048 -0.000081
2 C -2.872236 2.361623 1.410615 -0.000045 0.000174 -0.000139
3 O -3.112605 4.411605 2.340520 0.000002 0.000024 0.000056
4 C -2.038667 1.997078 -1.314707 -0.000557 0.001278 -0.001292
5 C 0.850228 1.901390 -1.499667 -0.000027 -0.000187 0.000028
6 C 2.135235 -0.192320 0.049819 0.000196 -0.000033 -0.000075
7 H 1.656871 0.052001 2.041600 -0.000060 -0.000014 0.000011
8 C 1.080460 -2.763979 -0.748940 -0.000075 0.000027 0.000014
9 O -0.995207 -3.485816 -0.139475 0.000046 0.000012 -0.000031
10 O 2.576173 -4.114717 -2.220642 0.000032 -0.000010 0.000085
11 N 4.860964 -0.146452 -0.412685 -0.000063 0.000069 0.000086
12 H -2.797054 -1.239662 1.777993 0.000013 -0.000008 -0.000008
13 H -2.704989 3.629287 -2.357812 0.000479 -0.001264 0.001339
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 3583.2 date: Sun Apr 24 12:00:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20391E-06
Largest S eigenvalue : 6.20391E-06
Time after variat. SCF: 3542.8
Time prior to 1st pass: 3542.8
Resetting Diis
Total DFT energy = -551.617626130351
One electron energy = -1889.420492863529
Coulomb energy = 836.320943675044
Exchange-Corr. energy = -71.665092926742
Nuclear repulsion energy = 573.147015984876
Numeric. integr. density = 78.000035716194
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000086 0.000028 0.000051
2 C -2.872236 2.361623 1.410615 0.000185 -0.000404 0.000218
3 O -3.112605 4.411605 2.340520 -0.000024 0.000051 -0.000018
4 C -2.038667 1.997078 -1.314707 0.000400 -0.000959 0.001161
5 C 0.850228 1.901390 -1.499667 -0.000020 -0.000129 0.000002
6 C 2.135235 -0.192320 0.049819 0.000191 -0.000023 -0.000087
7 H 1.656871 0.052001 2.041600 -0.000065 -0.000012 0.000009
8 C 1.080460 -2.763979 -0.748940 -0.000061 0.000027 0.000006
9 O -0.995207 -3.485816 -0.139475 0.000030 0.000011 -0.000039
10 O 2.576173 -4.114717 -2.220642 0.000028 -0.000010 0.000089
11 N 4.860964 -0.146452 -0.412685 -0.000066 0.000070 0.000080
12 H -2.797054 -1.239662 1.777993 0.000011 0.000025 -0.000001
13 H -2.704989 3.629287 -2.377812 -0.000490 0.001247 -0.001318
14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 3614.0 date: Sun Apr 24 12:01:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21205E-06
Largest S eigenvalue : 6.21205E-06
Time after variat. SCF: 3573.2
Time prior to 1st pass: 3573.2
Resetting Diis
Total DFT energy = -551.617627152500
One electron energy = -1889.486000913340
Coulomb energy = 836.352347719731
Exchange-Corr. energy = -71.666938883134
Nuclear repulsion energy = 573.182964924243
Numeric. integr. density = 78.000036236529
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000054 0.000043 -0.000021
2 C -2.872236 2.361623 1.410615 0.000115 -0.000031 0.000054
3 O -3.112605 4.411605 2.340520 -0.000025 0.000053 0.000061
4 C -2.038667 1.997078 -1.314707 -0.000980 -0.000778 -0.000504
5 C 0.850228 1.901390 -1.499667 -0.000181 -0.000446 -0.000115
6 C 2.135235 -0.192320 0.049819 0.000194 -0.000038 -0.000082
7 H 1.656871 0.052001 2.041600 -0.000061 -0.000012 0.000008
8 C 1.080460 -2.763979 -0.748940 -0.000102 0.000036 0.000007
9 O -0.995207 -3.485816 -0.139475 0.000056 0.000018 -0.000031
10 O 2.576173 -4.114717 -2.220642 0.000037 -0.000009 0.000086
11 N 4.860964 -0.146452 -0.412685 -0.000065 0.000075 0.000087
12 H -2.797054 -1.239662 1.777993 0.000019 0.000009 -0.000007
13 H -2.704989 3.629287 -2.367812 0.000037 0.000083 0.000068
14 H -2.868951 0.300782 -2.118025 0.001071 0.000968 0.000497
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 3644.8 date: Sun Apr 24 12:01:44 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19596E-06
Largest S eigenvalue : 6.19596E-06
Time after variat. SCF: 3603.7
Time prior to 1st pass: 3603.7
Resetting Diis
Total DFT energy = -551.617627893641
One electron energy = -1889.423977611000
Coulomb energy = 836.323375917151
Exchange-Corr. energy = -71.665319498487
Nuclear repulsion energy = 573.148293298696
Numeric. integr. density = 78.000035266202
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000049 0.000032 -0.000011
2 C -2.872236 2.361623 1.410615 0.000025 -0.000201 0.000029
3 O -3.112605 4.411605 2.340520 0.000003 0.000023 -0.000024
4 C -2.038667 1.997078 -1.314707 0.000836 0.001061 0.000367
5 C 0.850228 1.901390 -1.499667 0.000131 0.000129 0.000145
6 C 2.135235 -0.192320 0.049819 0.000193 -0.000018 -0.000080
7 H 1.656871 0.052001 2.041600 -0.000064 -0.000014 0.000012
8 C 1.080460 -2.763979 -0.748940 -0.000033 0.000019 0.000013
9 O -0.995207 -3.485816 -0.139475 0.000020 0.000006 -0.000038
10 O 2.576173 -4.114717 -2.220642 0.000023 -0.000011 0.000088
11 N 4.860964 -0.146452 -0.412685 -0.000066 0.000064 0.000080
12 H -2.797054 -1.239662 1.777993 0.000005 0.000009 -0.000002
13 H -2.704989 3.629287 -2.367812 -0.000056 -0.000077 -0.000048
14 H -2.888951 0.300782 -2.118025 -0.000993 -0.001037 -0.000410
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 3675.6 date: Sun Apr 24 12:02:15 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20115E-06
Largest S eigenvalue : 6.20115E-06
Time after variat. SCF: 3634.2
Time prior to 1st pass: 3634.2
Resetting Diis
Total DFT energy = -551.617619684756
One electron energy = -1889.475022271984
Coulomb energy = 836.347650553659
Exchange-Corr. energy = -71.667636718719
Nuclear repulsion energy = 573.177388752287
Numeric. integr. density = 78.000036334529
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000044 0.000049 -0.000008
2 C -2.872236 2.361623 1.410615 0.000082 -0.000178 0.000026
3 O -3.112605 4.411605 2.340520 -0.000015 0.000056 0.000005
4 C -2.038667 1.997078 -1.314707 -0.001037 -0.002305 -0.000983
5 C 0.850228 1.901390 -1.499667 -0.000027 -0.000130 0.000032
6 C 2.135235 -0.192320 0.049819 0.000184 -0.000028 -0.000076
7 H 1.656871 0.052001 2.041600 -0.000061 -0.000014 0.000009
8 C 1.080460 -2.763979 -0.748940 -0.000044 0.000017 0.000013
9 O -0.995207 -3.485816 -0.139475 0.000054 -0.000029 -0.000020
10 O 2.576173 -4.114717 -2.220642 0.000023 -0.000006 0.000090
11 N 4.860964 -0.146452 -0.412685 -0.000064 0.000068 0.000083
12 H -2.797054 -1.239662 1.777993 0.000007 0.000019 0.000005
13 H -2.704989 3.629287 -2.367812 -0.000107 -0.000182 -0.000090
14 H -2.878951 0.310782 -2.118025 0.001060 0.002629 0.001021
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 3706.4 date: Sun Apr 24 12:02:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20683E-06
Largest S eigenvalue : 6.20683E-06
Time after variat. SCF: 3664.7
Time prior to 1st pass: 3664.7
Resetting Diis
Total DFT energy = -551.617618953469
One electron energy = -1889.435106267117
Coulomb energy = 836.328153484310
Exchange-Corr. energy = -71.664634226850
Nuclear repulsion energy = 573.153968056188
Numeric. integr. density = 78.000035166504
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000060 0.000027 -0.000024
2 C -2.872236 2.361623 1.410615 0.000059 -0.000055 0.000058
3 O -3.112605 4.411605 2.340520 -0.000007 0.000021 0.000032
4 C -2.038667 1.997078 -1.314707 0.000849 0.002541 0.000815
5 C 0.850228 1.901390 -1.499667 -0.000018 -0.000184 -0.000002
6 C 2.135235 -0.192320 0.049819 0.000202 -0.000028 -0.000086
7 H 1.656871 0.052001 2.041600 -0.000064 -0.000013 0.000012
8 C 1.080460 -2.763979 -0.748940 -0.000093 0.000036 0.000007
9 O -0.995207 -3.485816 -0.139475 0.000023 0.000051 -0.000049
10 O 2.576173 -4.114717 -2.220642 0.000036 -0.000014 0.000084
11 N 4.860964 -0.146452 -0.412685 -0.000066 0.000071 0.000083
12 H -2.797054 -1.239662 1.777993 0.000017 -0.000001 -0.000015
13 H -2.704989 3.629287 -2.367812 0.000087 0.000186 0.000109
14 H -2.878951 0.290782 -2.118025 -0.000941 -0.002649 -0.000905
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 3737.2 date: Sun Apr 24 12:03:16 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20655E-06
Largest S eigenvalue : 6.20655E-06
Time after variat. SCF: 3695.1
Time prior to 1st pass: 3695.1
Resetting Diis
Total DFT energy = -551.617627371974
One electron energy = -1889.487764173337
Coulomb energy = 836.353592840153
Exchange-Corr. energy = -71.666972920898
Nuclear repulsion energy = 573.183516882107
Numeric. integr. density = 78.000036035579
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000036 0.000071 -0.000000
2 C -2.872236 2.361623 1.410615 -0.000098 -0.000418 -0.000029
3 O -3.112605 4.411605 2.340520 0.000036 0.000015 -0.000052
4 C -2.038667 1.997078 -1.314707 -0.000518 -0.000710 -0.001016
5 C 0.850228 1.901390 -1.499667 -0.000015 -0.000117 0.000028
6 C 2.135235 -0.192320 0.049819 0.000187 -0.000034 -0.000081
7 H 1.656871 0.052001 2.041600 -0.000061 -0.000013 0.000009
8 C 1.080460 -2.763979 -0.748940 -0.000100 0.000027 0.000026
9 O -0.995207 -3.485816 -0.139475 0.000056 0.000022 -0.000037
10 O 2.576173 -4.114717 -2.220642 0.000038 -0.000013 0.000077
11 N 4.860964 -0.146452 -0.412685 -0.000065 0.000070 0.000084
12 H -2.797054 -1.239662 1.777993 0.000007 0.000015 -0.000029
13 H -2.704989 3.629287 -2.367812 0.000075 0.000132 0.000087
14 H -2.878951 0.300782 -2.108025 0.000496 0.000929 0.001036
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 3768.1 date: Sun Apr 24 12:03:47 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20154E-06
Largest S eigenvalue : 6.20154E-06
Time after variat. SCF: 3725.6
Time prior to 1st pass: 3725.6
Resetting Diis
Total DFT energy = -551.617628002909
One electron energy = -1889.422219523886
Coulomb energy = 836.322136296819
Exchange-Corr. energy = -71.665285580760
Nuclear repulsion energy = 573.147740804918
Numeric. integr. density = 78.000035441735
Total iterative time = 17.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000068 0.000006 -0.000031
2 C -2.872236 2.361623 1.410615 0.000239 0.000180 0.000107
3 O -3.112605 4.411605 2.340520 -0.000058 0.000062 0.000089
4 C -2.038667 1.997078 -1.314707 0.000363 0.000996 0.000891
5 C 0.850228 1.901390 -1.499667 -0.000033 -0.000198 0.000004
6 C 2.135235 -0.192320 0.049819 0.000199 -0.000021 -0.000081
7 H 1.656871 0.052001 2.041600 -0.000064 -0.000013 0.000011
8 C 1.080460 -2.763979 -0.748940 -0.000039 0.000025 -0.000005
9 O -0.995207 -3.485816 -0.139475 0.000021 0.000004 -0.000033
10 O 2.576173 -4.114717 -2.220642 0.000022 -0.000007 0.000097
11 N 4.860964 -0.146452 -0.412685 -0.000065 0.000068 0.000083
12 H -2.797054 -1.239662 1.777993 0.000017 0.000003 0.000022
13 H -2.704989 3.629287 -2.367812 -0.000094 -0.000126 -0.000067
14 H -2.878951 0.300782 -2.128025 -0.000410 -0.000999 -0.000961
15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 3799.0 date: Sun Apr 24 12:04:18 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20720E-06
Largest S eigenvalue : 6.20720E-06
Time after variat. SCF: 3756.1
Time prior to 1st pass: 3756.1
Resetting Diis
Total DFT energy = -551.617628165872
One electron energy = -1889.433855335449
Coulomb energy = 836.327965754377
Exchange-Corr. energy = -71.665464691566
Nuclear repulsion energy = 573.153726106766
Numeric. integr. density = 78.000035240874
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000052 0.000042 -0.000010
2 C -2.872236 2.361623 1.410615 0.000078 -0.000147 0.000024
3 O -3.112605 4.411605 2.340520 -0.000005 0.000055 0.000021
4 C -2.038667 1.997078 -1.314707 -0.000246 -0.000137 -0.000173
5 C 0.850228 1.901390 -1.499667 -0.000835 -0.001014 -0.000290
6 C 2.135235 -0.192320 0.049819 0.000221 0.000112 -0.000048
7 H 1.656871 0.052001 2.041600 -0.000060 -0.000021 0.000015
8 C 1.080460 -2.763979 -0.748940 -0.000096 0.000028 -0.000011
9 O -0.995207 -3.485816 -0.139475 0.000049 0.000013 -0.000032
10 O 2.576173 -4.114717 -2.220642 0.000031 -0.000005 0.000097
11 N 4.860964 -0.146452 -0.412685 -0.000047 0.000079 0.000082
12 H -2.797054 -1.239662 1.777993 0.000011 0.000012 -0.000009
13 H -2.704989 3.629287 -2.367812 0.000002 0.000004 0.000006
14 H -2.878951 0.300782 -2.118025 -0.000023 -0.000033 0.000051
15 H 1.618383 3.701667 -0.837006 0.000938 0.000940 0.000359
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 3829.8 date: Sun Apr 24 12:04:49 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20094E-06
Largest S eigenvalue : 6.20094E-06
Time after variat. SCF: 3786.6
Time prior to 1st pass: 3786.6
Resetting Diis
Total DFT energy = -551.617627594712
One electron energy = -1889.476143859519
Coulomb energy = 836.347774435513
Exchange-Corr. energy = -71.666793801706
Nuclear repulsion energy = 573.177535631000
Numeric. integr. density = 78.000036178333
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000052 0.000034 -0.000021
2 C -2.872236 2.361623 1.410615 0.000062 -0.000085 0.000059
3 O -3.112605 4.411605 2.340520 -0.000018 0.000021 0.000016
4 C -2.038667 1.997078 -1.314707 0.000102 0.000436 0.000043
5 C 0.850228 1.901390 -1.499667 0.000782 0.000708 0.000322
6 C 2.135235 -0.192320 0.049819 0.000166 -0.000168 -0.000115
7 H 1.656871 0.052001 2.041600 -0.000065 -0.000006 0.000006
8 C 1.080460 -2.763979 -0.748940 -0.000040 0.000026 0.000032
9 O -0.995207 -3.485816 -0.139475 0.000027 0.000011 -0.000038
10 O 2.576173 -4.114717 -2.220642 0.000028 -0.000015 0.000078
11 N 4.860964 -0.146452 -0.412685 -0.000083 0.000061 0.000084
12 H -2.797054 -1.239662 1.777993 0.000014 0.000006 -0.000001
13 H -2.704989 3.629287 -2.367812 -0.000022 0.000002 0.000012
14 H -2.878951 0.300782 -2.118025 0.000102 -0.000050 0.000028
15 H 1.598383 3.701667 -0.837006 -0.000981 -0.000885 -0.000386
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 3860.6 date: Sun Apr 24 12:05:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20216E-06
Largest S eigenvalue : 6.20216E-06
Time after variat. SCF: 3817.1
Time prior to 1st pass: 3817.1
Resetting Diis
Total DFT energy = -551.617618570540
One electron energy = -1889.407832699377
Coulomb energy = 836.315377857379
Exchange-Corr. energy = -71.664540511335
Nuclear repulsion energy = 573.139376782793
Numeric. integr. density = 78.000035762948
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000053 0.000038 -0.000013
2 C -2.872236 2.361623 1.410615 0.000067 -0.000114 0.000044
3 O -3.112605 4.411605 2.340520 -0.000010 0.000039 0.000021
4 C -2.038667 1.997078 -1.314707 -0.000080 0.000171 -0.000056
5 C 0.850228 1.901390 -1.499667 -0.000864 -0.002637 -0.000750
6 C 2.135235 -0.192320 0.049819 0.000132 -0.000296 -0.000135
7 H 1.656871 0.052001 2.041600 -0.000067 -0.000002 0.000011
8 C 1.080460 -2.763979 -0.748940 -0.000031 0.000028 0.000051
9 O -0.995207 -3.485816 -0.139475 0.000022 0.000009 -0.000038
10 O 2.576173 -4.114717 -2.220642 0.000033 -0.000016 0.000074
11 N 4.860964 -0.146452 -0.412685 -0.000080 0.000090 0.000085
12 H -2.797054 -1.239662 1.777993 0.000016 0.000005 -0.000008
13 H -2.704989 3.629287 -2.367812 -0.000011 0.000010 0.000011
14 H -2.878951 0.300782 -2.118025 0.000049 -0.000035 0.000037
15 H 1.608383 3.711667 -0.837006 0.000867 0.002744 0.000788
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 3891.5 date: Sun Apr 24 12:05:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20585E-06
Largest S eigenvalue : 6.20585E-06
Time after variat. SCF: 3847.6
Time prior to 1st pass: 3847.6
Resetting Diis
Total DFT energy = -551.617618725357
One electron energy = -1889.502365533818
Coulomb energy = 836.360458169574
Exchange-Corr. energy = -71.667732073967
Nuclear repulsion energy = 573.192020712854
Numeric. integr. density = 78.000035649750
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000050 0.000038 -0.000018
2 C -2.872236 2.361623 1.410615 0.000073 -0.000120 0.000039
3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000016
4 C -2.038667 1.997078 -1.314707 -0.000068 0.000124 -0.000076
5 C 0.850228 1.901390 -1.499667 0.000859 0.002401 0.000815
6 C 2.135235 -0.192320 0.049819 0.000255 0.000243 -0.000028
7 H 1.656871 0.052001 2.041600 -0.000057 -0.000025 0.000010
8 C 1.080460 -2.763979 -0.748940 -0.000107 0.000025 -0.000030
9 O -0.995207 -3.485816 -0.139475 0.000055 0.000016 -0.000032
10 O 2.576173 -4.114717 -2.220642 0.000027 -0.000005 0.000100
11 N 4.860964 -0.146452 -0.412685 -0.000051 0.000049 0.000081
12 H -2.797054 -1.239662 1.777993 0.000008 0.000013 -0.000001
13 H -2.704989 3.629287 -2.367812 -0.000008 -0.000005 0.000009
14 H -2.878951 0.300782 -2.118025 0.000029 -0.000048 0.000043
15 H 1.608383 3.691667 -0.837006 -0.000954 -0.002757 -0.000847
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 3922.4 date: Sun Apr 24 12:06:22 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20559E-06
Largest S eigenvalue : 6.20559E-06
Time after variat. SCF: 3878.1
Time prior to 1st pass: 3878.1
Resetting Diis
Total DFT energy = -551.617628620805
One electron energy = -1889.453188502546
Coulomb energy = 836.336926767094
Exchange-Corr. energy = -71.665596779180
Nuclear repulsion energy = 573.164229893827
Numeric. integr. density = 78.000035851303
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000049 0.000036 -0.000018
2 C -2.872236 2.361623 1.410615 0.000075 -0.000104 0.000044
3 O -3.112605 4.411605 2.340520 -0.000017 0.000038 0.000021
4 C -2.038667 1.997078 -1.314707 -0.000072 0.000168 -0.000059
5 C 0.850228 1.901390 -1.499667 -0.000343 -0.000960 -0.000786
6 C 2.135235 -0.192320 0.049819 0.000250 0.000182 -0.000038
7 H 1.656871 0.052001 2.041600 -0.000054 -0.000017 0.000021
8 C 1.080460 -2.763979 -0.748940 -0.000109 0.000035 -0.000021
9 O -0.995207 -3.485816 -0.139475 0.000053 0.000013 -0.000031
10 O 2.576173 -4.114717 -2.220642 0.000031 -0.000002 0.000105
11 N 4.860964 -0.146452 -0.412685 -0.000050 0.000064 0.000085
12 H -2.797054 -1.239662 1.777993 0.000009 0.000013 -0.000003
13 H -2.704989 3.629287 -2.367812 -0.000016 0.000000 0.000009
14 H -2.878951 0.300782 -2.118025 0.000046 -0.000037 0.000048
15 H 1.608383 3.701667 -0.827006 0.000350 0.000852 0.000821
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 3953.2 date: Sun Apr 24 12:06:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20245E-06
Largest S eigenvalue : 6.20245E-06
Time after variat. SCF: 3908.6
Time prior to 1st pass: 3908.6
Resetting Diis
Total DFT energy = -551.617628518013
One electron energy = -1889.456732540682
Coulomb energy = 836.338780760349
Exchange-Corr. energy = -71.666660330193
Nuclear repulsion energy = 573.166983592512
Numeric. integr. density = 78.000035621767
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000055 0.000040 -0.000013
2 C -2.872236 2.361623 1.410615 0.000065 -0.000129 0.000041
3 O -3.112605 4.411605 2.340520 -0.000005 0.000038 0.000015
4 C -2.038667 1.997078 -1.314707 -0.000076 0.000128 -0.000071
5 C 0.850228 1.901390 -1.499667 0.000298 0.000648 0.000810
6 C 2.135235 -0.192320 0.049819 0.000137 -0.000238 -0.000123
7 H 1.656871 0.052001 2.041600 -0.000071 -0.000010 0.000000
8 C 1.080460 -2.763979 -0.748940 -0.000024 0.000019 0.000040
9 O -0.995207 -3.485816 -0.139475 0.000021 0.000010 -0.000038
10 O 2.576173 -4.114717 -2.220642 0.000027 -0.000018 0.000070
11 N 4.860964 -0.146452 -0.412685 -0.000080 0.000075 0.000082
12 H -2.797054 -1.239662 1.777993 0.000015 0.000004 -0.000007
13 H -2.704989 3.629287 -2.367812 -0.000005 0.000006 0.000009
14 H -2.878951 0.300782 -2.118025 0.000033 -0.000047 0.000031
15 H 1.608383 3.701667 -0.847006 -0.000398 -0.000790 -0.000839
16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 3984.1 date: Sun Apr 24 12:07:23 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20817E-06
Largest S eigenvalue : 6.20817E-06
Time after variat. SCF: 3939.1
Time prior to 1st pass: 3939.1
Resetting Diis
Total DFT energy = -551.617628972876
One electron energy = -1889.441562973640
Coulomb energy = 836.331094500093
Exchange-Corr. energy = -71.665615460313
Nuclear repulsion energy = 573.158454960984
Numeric. integr. density = 78.000035223083
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000044 0.000025 0.000002
2 C -2.872236 2.361623 1.410615 0.000007 -0.000118 -0.000008
3 O -3.112605 4.411605 2.340520 -0.000003 0.000052 0.000038
4 C -2.038667 1.997078 -1.314707 -0.000207 0.000191 0.000267
5 C 0.850228 1.901390 -1.499667 -0.000669 -0.000094 0.000681
6 C 2.135235 -0.192320 0.049819 0.000221 -0.000038 -0.000221
7 H 1.656871 0.052001 2.041600 -0.000076 0.000010 -0.000002
8 C 1.080460 -2.763979 -0.748940 -0.000066 0.000016 0.000013
9 O -0.995207 -3.485816 -0.139475 0.000040 0.000010 -0.000037
10 O 2.576173 -4.114717 -2.220642 0.000027 -0.000008 0.000088
11 N 4.860964 -0.146452 -0.412685 -0.000052 0.000068 0.000084
12 H -2.797054 -1.239662 1.777993 0.000009 0.000014 -0.000003
13 H -2.704989 3.629287 -2.367812 0.000004 0.000006 0.000006
14 H -2.878951 0.300782 -2.118025 0.000056 -0.000048 0.000037
15 H 1.608383 3.701667 -0.837006 0.000006 0.000034 -0.000129
16 H 1.410821 1.683481 -3.476909 0.000751 -0.000080 -0.000713
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 4015.0 date: Sun Apr 24 12:07:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19982E-06
Largest S eigenvalue : 6.19982E-06
Time after variat. SCF: 3969.6
Time prior to 1st pass: 3969.6
Resetting Diis
Total DFT energy = -551.617629057852
One electron energy = -1889.468392057785
Coulomb energy = 836.344625301385
Exchange-Corr. energy = -71.666641293100
Nuclear repulsion energy = 573.172778991649
Numeric. integr. density = 78.000036239522
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000060 0.000051 -0.000032
2 C -2.872236 2.361623 1.410615 0.000134 -0.000115 0.000091
3 O -3.112605 4.411605 2.340520 -0.000019 0.000024 -0.000001
4 C -2.038667 1.997078 -1.314707 0.000061 0.000105 -0.000399
5 C 0.850228 1.901390 -1.499667 0.000615 -0.000221 -0.000650
6 C 2.135235 -0.192320 0.049819 0.000166 -0.000018 0.000058
7 H 1.656871 0.052001 2.041600 -0.000049 -0.000037 0.000022
8 C 1.080460 -2.763979 -0.748940 -0.000068 0.000038 0.000006
9 O -0.995207 -3.485816 -0.139475 0.000035 0.000014 -0.000032
10 O 2.576173 -4.114717 -2.220642 0.000031 -0.000011 0.000087
11 N 4.860964 -0.146452 -0.412685 -0.000078 0.000072 0.000082
12 H -2.797054 -1.239662 1.777993 0.000016 0.000003 -0.000006
13 H -2.704989 3.629287 -2.367812 -0.000023 -0.000001 0.000013
14 H -2.878951 0.300782 -2.118025 0.000023 -0.000035 0.000043
15 H 1.608383 3.701667 -0.837006 -0.000053 0.000033 0.000106
16 H 1.390821 1.683481 -3.476909 -0.000729 0.000134 0.000708
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 4045.9 date: Sun Apr 24 12:08:25 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19330E-06
Largest S eigenvalue : 6.19330E-06
Time after variat. SCF: 4000.1
Time prior to 1st pass: 4000.1
Resetting Diis
Total DFT energy = -551.617629752534
One electron energy = -1889.444116289741
Coulomb energy = 836.333050274373
Exchange-Corr. energy = -71.666277667316
Nuclear repulsion energy = 573.159713930150
Numeric. integr. density = 78.000036127569
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000052 0.000039 -0.000017
2 C -2.872236 2.361623 1.410615 0.000071 -0.000109 0.000044
3 O -3.112605 4.411605 2.340520 -0.000008 0.000040 0.000019
4 C -2.038667 1.997078 -1.314707 -0.000081 0.000146 -0.000067
5 C 0.850228 1.901390 -1.499667 0.000052 -0.000691 -0.000290
6 C 2.135235 -0.192320 0.049819 0.000138 -0.000022 0.000186
7 H 1.656871 0.052001 2.041600 -0.000036 -0.000046 0.000038
8 C 1.080460 -2.763979 -0.748940 -0.000071 0.000042 0.000025
9 O -0.995207 -3.485816 -0.139475 0.000029 0.000005 -0.000037
10 O 2.576173 -4.114717 -2.220642 0.000031 -0.000009 0.000082
11 N 4.860964 -0.146452 -0.412685 -0.000077 0.000077 0.000070
12 H -2.797054 -1.239662 1.777993 0.000016 0.000006 -0.000005
13 H -2.704989 3.629287 -2.367812 -0.000008 0.000002 0.000006
14 H -2.878951 0.300782 -2.118025 0.000040 -0.000040 0.000044
15 H 1.608383 3.701667 -0.837006 0.000056 0.000011 -0.000281
16 H 1.400821 1.693481 -3.476909 -0.000097 0.000586 0.000284
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 4076.7 date: Sun Apr 24 12:08:56 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21474E-06
Largest S eigenvalue : 6.21474E-06
Time after variat. SCF: 4030.6
Time prior to 1st pass: 4030.6
Resetting Diis
Total DFT energy = -551.617630128208
One electron energy = -1889.465813260789
Coulomb energy = 836.342657809732
Exchange-Corr. energy = -71.665977472358
Nuclear repulsion energy = 573.171502795207
Numeric. integr. density = 78.000035315299
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000052 0.000035 -0.000013
2 C -2.872236 2.361623 1.410615 0.000069 -0.000121 0.000040
3 O -3.112605 4.411605 2.340520 -0.000014 0.000035 0.000017
4 C -2.038667 1.997078 -1.314707 -0.000066 0.000151 -0.000064
5 C 0.850228 1.901390 -1.499667 -0.000100 0.000380 0.000332
6 C 2.135235 -0.192320 0.049819 0.000248 -0.000034 -0.000349
7 H 1.656871 0.052001 2.041600 -0.000088 0.000019 -0.000018
8 C 1.080460 -2.763979 -0.748940 -0.000055 0.000013 -0.000009
9 O -0.995207 -3.485816 -0.139475 0.000042 0.000017 -0.000031
10 O 2.576173 -4.114717 -2.220642 0.000026 -0.000009 0.000096
11 N 4.860964 -0.146452 -0.412685 -0.000053 0.000062 0.000096
12 H -2.797054 -1.239662 1.777993 0.000009 0.000011 -0.000004
13 H -2.704989 3.629287 -2.367812 -0.000010 0.000004 0.000014
14 H -2.878951 0.300782 -2.118025 0.000039 -0.000044 0.000035
15 H 1.608383 3.701667 -0.837006 -0.000104 0.000055 0.000256
16 H 1.400821 1.673481 -3.476909 0.000117 -0.000535 -0.000298
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 4107.6 date: Sun Apr 24 12:09:27 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20469E-06
Largest S eigenvalue : 6.20469E-06
Time after variat. SCF: 4061.1
Time prior to 1st pass: 4061.1
Resetting Diis
Total DFT energy = -551.617616065599
One electron energy = -1889.504666047998
Coulomb energy = 836.361517381264
Exchange-Corr. energy = -71.667861434294
Nuclear repulsion energy = 573.193394035429
Numeric. integr. density = 78.000035675876
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000049 0.000038 -0.000014
2 C -2.872236 2.361623 1.410615 0.000067 -0.000123 0.000046
3 O -3.112605 4.411605 2.340520 -0.000009 0.000043 0.000022
4 C -2.038667 1.997078 -1.314707 -0.000062 0.000145 -0.000063
5 C 0.850228 1.901390 -1.499667 0.000652 -0.000467 -0.002970
6 C 2.135235 -0.192320 0.049819 0.000221 -0.000023 -0.000274
7 H 1.656871 0.052001 2.041600 -0.000076 0.000013 0.000006
8 C 1.080460 -2.763979 -0.748940 -0.000061 0.000020 0.000001
9 O -0.995207 -3.485816 -0.139475 0.000038 0.000017 -0.000033
10 O 2.576173 -4.114717 -2.220642 0.000024 -0.000004 0.000097
11 N 4.860964 -0.146452 -0.412685 -0.000060 0.000065 0.000099
12 H -2.797054 -1.239662 1.777993 0.000010 0.000008 -0.000005
13 H -2.704989 3.629287 -2.367812 -0.000005 0.000001 0.000013
14 H -2.878951 0.300782 -2.118025 0.000041 -0.000039 0.000044
15 H 1.608383 3.701667 -0.837006 -0.000004 0.000019 -0.000108
16 H 1.400821 1.683481 -3.466909 -0.000719 0.000327 0.003243
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 4138.5 date: Sun Apr 24 12:09:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20327E-06
Largest S eigenvalue : 6.20327E-06
Time after variat. SCF: 4091.7
Time prior to 1st pass: 4091.7
Resetting Diis
Total DFT energy = -551.617616665256
One electron energy = -1889.405564174680
Coulomb energy = 836.314334055447
Exchange-Corr. energy = -71.664414555487
Nuclear repulsion energy = 573.138028009464
Numeric. integr. density = 78.000035773455
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000054 0.000038 -0.000017
2 C -2.872236 2.361623 1.410615 0.000073 -0.000111 0.000038
3 O -3.112605 4.411605 2.340520 -0.000013 0.000034 0.000015
4 C -2.038667 1.997078 -1.314707 -0.000086 0.000152 -0.000066
5 C 0.850228 1.901390 -1.499667 -0.000663 0.000137 0.002896
6 C 2.135235 -0.192320 0.049819 0.000165 -0.000033 0.000111
7 H 1.656871 0.052001 2.041600 -0.000049 -0.000040 0.000014
8 C 1.080460 -2.763979 -0.748940 -0.000077 0.000034 0.000019
9 O -0.995207 -3.485816 -0.139475 0.000038 0.000007 -0.000037
10 O 2.576173 -4.114717 -2.220642 0.000036 -0.000015 0.000078
11 N 4.860964 -0.146452 -0.412685 -0.000070 0.000074 0.000068
12 H -2.797054 -1.239662 1.777993 0.000015 0.000009 -0.000005
13 H -2.704989 3.629287 -2.367812 -0.000013 0.000005 0.000006
14 H -2.878951 0.300782 -2.118025 0.000038 -0.000044 0.000036
15 H 1.608383 3.701667 -0.837006 -0.000044 0.000047 0.000083
16 H 1.400821 1.683481 -3.486909 0.000701 -0.000259 -0.003144
17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 4169.3 date: Sun Apr 24 12:10:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20244E-06
Largest S eigenvalue : 6.20244E-06
Time after variat. SCF: 4122.1
Time prior to 1st pass: 4122.1
Resetting Diis
Total DFT energy = -551.617359438209
One electron energy = -1889.405754952000
Coulomb energy = 836.317372064838
Exchange-Corr. energy = -71.664150186936
Nuclear repulsion energy = 573.135173635889
Numeric. integr. density = 78.000040728451
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000037 0.000130 -0.000079
2 C -2.872236 2.361623 1.410615 0.000078 -0.000348 0.000066
3 O -3.112605 4.411605 2.340520 -0.000025 0.000161 0.000072
4 C -2.038667 1.997078 -1.314707 0.000092 0.000127 -0.000071
5 C 0.850228 1.901390 -1.499667 -0.000144 -0.000237 0.000085
6 C 2.135235 -0.192320 0.049819 0.000376 0.000058 -0.000208
7 H 1.656871 0.052001 2.041600 -0.000093 -0.000006 0.000079
8 C 1.080460 -2.763979 -0.748940 -0.000454 -0.000026 0.000117
9 O -0.995207 -3.485816 -0.139475 -0.000008 -0.000003 0.000006
10 O 2.576173 -4.114717 -2.220642 -0.003180 -0.001619 0.000476
11 N 4.860964 -0.146452 -0.412685 -0.000227 0.000121 0.000107
12 H -2.797054 -1.239662 1.777993 0.000001 0.000018 0.000003
13 H -2.704989 3.629287 -2.367812 -0.000013 0.000022 -0.000008
14 H -2.878951 0.300782 -2.118025 0.000032 -0.000052 0.000022
15 H 1.608383 3.701667 -0.837006 -0.000020 0.000040 -0.000006
16 H 1.400821 1.683481 -3.476909 0.000008 0.000030 -0.000005
17 H 4.161315 -3.156491 -2.361303 0.003632 0.001632 -0.000593
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 4200.2 date: Sun Apr 24 12:10:59 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20556E-06
Largest S eigenvalue : 6.20556E-06
Time after variat. SCF: 4152.6
Time prior to 1st pass: 4152.6
Resetting Diis
Total DFT energy = -551.617612544938
One electron energy = -1889.504791046410
Coulomb energy = 836.358562453271
Exchange-Corr. energy = -71.667660872882
Nuclear repulsion energy = 573.196276921082
Numeric. integr. density = 78.000035204200
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000053 0.000046 -0.000012
2 C -2.872236 2.361623 1.410615 0.000069 -0.000122 0.000043
3 O -3.112605 4.411605 2.340520 -0.000011 0.000042 0.000020
4 C -2.038667 1.997078 -1.314707 -0.000073 0.000152 -0.000065
5 C 0.850228 1.901390 -1.499667 -0.000010 -0.000153 0.000014
6 C 2.135235 -0.192320 0.049819 0.000152 -0.000034 -0.000081
7 H 1.656871 0.052001 2.041600 -0.000046 -0.000005 0.000015
8 C 1.080460 -2.763979 -0.748940 0.000449 0.000063 -0.000188
9 O -0.995207 -3.485816 -0.139475 -0.000043 -0.000002 -0.000036
10 O 2.576173 -4.114717 -2.220642 0.003291 0.001703 -0.000278
11 N 4.860964 -0.146452 -0.412685 -0.000031 0.000015 0.000068
12 H -2.797054 -1.239662 1.777993 0.000016 -0.000001 -0.000012
13 H -2.704989 3.629287 -2.367812 -0.000008 0.000003 0.000011
14 H -2.878951 0.300782 -2.118025 0.000041 -0.000045 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000027 0.000038 -0.000014
16 H 1.400821 1.683481 -3.476909 0.000007 0.000023 -0.000003
17 H 4.141315 -3.156491 -2.361303 -0.003750 -0.001688 0.000538
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 4231.0 date: Sun Apr 24 12:11:30 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20449E-06
Largest S eigenvalue : 6.20449E-06
Time after variat. SCF: 4183.0
Time prior to 1st pass: 4183.0
Resetting Diis
Total DFT energy = -551.617625353873
One electron energy = -1889.454709691258
Coulomb energy = 836.337617827890
Exchange-Corr. energy = -71.665313938924
Nuclear repulsion energy = 573.164780448419
Numeric. integr. density = 78.000035707554
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000052 0.000023 -0.000016
2 C -2.872236 2.361623 1.410615 0.000073 -0.000110 0.000032
3 O -3.112605 4.411605 2.340520 -0.000013 0.000034 0.000021
4 C -2.038667 1.997078 -1.314707 -0.000074 0.000149 -0.000063
5 C 0.850228 1.901390 -1.499667 -0.000032 -0.000165 0.000013
6 C 2.135235 -0.192320 0.049819 0.000278 -0.000082 -0.000126
7 H 1.656871 0.052001 2.041600 -0.000073 -0.000013 0.000010
8 C 1.080460 -2.763979 -0.748940 0.000012 0.000292 0.000131
9 O -0.995207 -3.485816 -0.139475 0.000154 -0.000025 -0.000145
10 O 2.576173 -4.114717 -2.220642 -0.001889 -0.001627 0.000146
11 N 4.860964 -0.146452 -0.412685 -0.000031 0.000100 0.000131
12 H -2.797054 -1.239662 1.777993 0.000006 0.000028 0.000004
13 H -2.704989 3.629287 -2.367812 -0.000011 0.000002 0.000009
14 H -2.878951 0.300782 -2.118025 0.000038 -0.000039 0.000039
15 H 1.608383 3.701667 -0.837006 -0.000022 0.000028 -0.000010
16 H 1.400821 1.683481 -3.476909 0.000011 0.000026 0.000002
17 H 4.151315 -3.146491 -2.361303 0.001627 0.001397 -0.000139
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 4261.8 date: Sun Apr 24 12:12:01 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20343E-06
Largest S eigenvalue : 6.20343E-06
Time after variat. SCF: 4213.6
Time prior to 1st pass: 4213.6
Resetting Diis
Total DFT energy = -551.617371575802
One electron energy = -1889.455576269029
Coulomb energy = 836.338199474730
Exchange-Corr. energy = -71.666484933963
Nuclear repulsion energy = 573.166490152460
Numeric. integr. density = 78.000040267439
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000038 0.000153 -0.000075
2 C -2.872236 2.361623 1.410615 0.000075 -0.000360 0.000078
3 O -3.112605 4.411605 2.340520 -0.000023 0.000168 0.000071
4 C -2.038667 1.997078 -1.314707 0.000092 0.000130 -0.000072
5 C 0.850228 1.901390 -1.499667 -0.000122 -0.000226 0.000086
6 C 2.135235 -0.192320 0.049819 0.000251 0.000104 -0.000166
7 H 1.656871 0.052001 2.041600 -0.000066 0.000002 0.000084
8 C 1.080460 -2.763979 -0.748940 -0.000015 -0.000256 -0.000204
9 O -0.995207 -3.485816 -0.139475 -0.000205 0.000018 0.000116
10 O 2.576173 -4.114717 -2.220642 0.001949 0.001642 0.000066
11 N 4.860964 -0.146452 -0.412685 -0.000225 0.000037 0.000045
12 H -2.797054 -1.239662 1.777993 0.000012 -0.000011 -0.000013
13 H -2.704989 3.629287 -2.367812 -0.000010 0.000023 -0.000007
14 H -2.878951 0.300782 -2.118025 0.000036 -0.000058 0.000023
15 H 1.608383 3.701667 -0.837006 -0.000025 0.000050 -0.000009
16 H 1.400821 1.683481 -3.476909 0.000004 0.000027 -0.000009
17 H 4.151315 -3.166491 -2.361303 -0.001698 -0.001380 0.000071
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 4292.6 date: Sun Apr 24 12:12:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20147E-06
Largest S eigenvalue : 6.20147E-06
Time after variat. SCF: 4244.2
Time prior to 1st pass: 4244.2
Resetting Diis
Total DFT energy = -551.617630810378
One electron energy = -1889.474636004485
Coulomb energy = 836.346152538312
Exchange-Corr. energy = -71.666383174225
Nuclear repulsion energy = 573.177235830019
Numeric. integr. density = 78.000036347388
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000054 0.000035 -0.000017
2 C -2.872236 2.361623 1.410615 0.000071 -0.000116 0.000041
3 O -3.112605 4.411605 2.340520 -0.000012 0.000038 0.000019
4 C -2.038667 1.997078 -1.314707 -0.000073 0.000151 -0.000067
5 C 0.850228 1.901390 -1.499667 -0.000021 -0.000159 0.000025
6 C 2.135235 -0.192320 0.049819 0.000232 -0.000055 -0.000122
7 H 1.656871 0.052001 2.041600 -0.000066 -0.000015 0.000011
8 C 1.080460 -2.763979 -0.748940 0.000229 0.000215 -0.000044
9 O -0.995207 -3.485816 -0.139475 0.000091 -0.000059 -0.000035
10 O 2.576173 -4.114717 -2.220642 0.000223 -0.000062 -0.000240
11 N 4.860964 -0.146452 -0.412685 -0.000061 0.000128 0.000031
12 H -2.797054 -1.239662 1.777993 0.000012 0.000012 0.000000
13 H -2.704989 3.629287 -2.367812 -0.000011 0.000003 0.000009
14 H -2.878951 0.300782 -2.118025 0.000038 -0.000043 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000024 0.000035 -0.000015
16 H 1.400821 1.683481 -3.476909 0.000007 0.000030 -0.000004
17 H 4.151315 -3.156491 -2.351303 -0.000581 -0.000090 0.000421
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 4323.5 date: Sun Apr 24 12:13:03 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20642E-06
Largest S eigenvalue : 6.20642E-06
Time after variat. SCF: 4274.8
Time prior to 1st pass: 4274.8
Resetting Diis
Total DFT energy = -551.617376265299
One electron energy = -1889.435465750698
Coulomb energy = 836.329582135977
Exchange-Corr. energy = -71.665408382042
Nuclear repulsion energy = 573.153915731464
Numeric. integr. density = 78.000039715668
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000034 0.000146 -0.000079
2 C -2.872236 2.361623 1.410615 0.000072 -0.000364 0.000082
3 O -3.112605 4.411605 2.340520 -0.000024 0.000166 0.000070
4 C -2.038667 1.997078 -1.314707 0.000088 0.000130 -0.000066
5 C 0.850228 1.901390 -1.499667 -0.000133 -0.000232 0.000068
6 C 2.135235 -0.192320 0.049819 0.000300 0.000073 -0.000171
7 H 1.656871 0.052001 2.041600 -0.000075 0.000007 0.000091
8 C 1.080460 -2.763979 -0.748940 -0.000221 -0.000199 -0.000039
9 O -0.995207 -3.485816 -0.139475 -0.000146 0.000054 0.000006
10 O 2.576173 -4.114717 -2.220642 -0.000229 0.000074 0.000464
11 N 4.860964 -0.146452 -0.412685 -0.000190 0.000011 0.000141
12 H -2.797054 -1.239662 1.777993 0.000005 0.000008 -0.000010
13 H -2.704989 3.629287 -2.367812 -0.000010 0.000024 -0.000009
14 H -2.878951 0.300782 -2.118025 0.000035 -0.000057 0.000021
15 H 1.608383 3.701667 -0.837006 -0.000020 0.000048 -0.000002
16 H 1.400821 1.683481 -3.476909 0.000009 0.000022 -0.000007
17 H 4.151315 -3.156491 -2.371303 0.000567 0.000122 -0.000490
18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 4354.4 date: Sun Apr 24 12:13:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20750E-06
Largest S eigenvalue : 6.20750E-06
Time after variat. SCF: 4305.3
Time prior to 1st pass: 4305.3
Resetting Diis
Total DFT energy = -551.617623884007
One electron energy = -1889.413864867919
Coulomb energy = 836.319334137603
Exchange-Corr. energy = -71.665159397314
Nuclear repulsion energy = 573.142066243624
Numeric. integr. density = 78.000035896921
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000049 0.000036 -0.000014
2 C -2.872236 2.361623 1.410615 0.000072 -0.000115 0.000033
3 O -3.112605 4.411605 2.340520 -0.000011 0.000038 0.000021
4 C -2.038667 1.997078 -1.314707 -0.000074 0.000161 -0.000074
5 C 0.850228 1.901390 -1.499667 -0.000086 -0.000175 0.000035
6 C 2.135235 -0.192320 0.049819 0.000008 0.000070 -0.000388
7 H 1.656871 0.052001 2.041600 -0.000040 -0.000008 0.000012
8 C 1.080460 -2.763979 -0.748940 -0.000099 0.000034 0.000009
9 O -0.995207 -3.485816 -0.139475 0.000043 0.000009 -0.000032
10 O 2.576173 -4.114717 -2.220642 0.000038 -0.000007 0.000082
11 N 4.860964 -0.146452 -0.412685 -0.001575 0.000466 -0.001437
12 H -2.797054 -1.239662 1.777993 0.000010 0.000010 -0.000005
13 H -2.704989 3.629287 -2.367812 -0.000014 0.000002 0.000011
14 H -2.878951 0.300782 -2.118025 0.000041 -0.000041 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000022 0.000034 -0.000011
16 H 1.400821 1.683481 -3.476909 0.000011 0.000024 -0.000004
17 H 4.151315 -3.156491 -2.361303 -0.000018 -0.000002 -0.000034
18 H 5.861467 -0.640220 1.146762 0.001690 -0.000486 0.001679
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 4385.3 date: Sun Apr 24 12:14:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20041E-06
Largest S eigenvalue : 6.20041E-06
Time after variat. SCF: 4335.9
Time prior to 1st pass: 4335.9
Resetting Diis
Total DFT energy = -551.617624228452
One electron energy = -1889.496212868754
Coulomb energy = 836.356455847235
Exchange-Corr. energy = -71.667103543069
Nuclear repulsion energy = 573.189236336135
Numeric. integr. density = 78.000035543902
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000055 0.000041 -0.000018
2 C -2.872236 2.361623 1.410615 0.000068 -0.000120 0.000050
3 O -3.112605 4.411605 2.340520 -0.000011 0.000039 0.000016
4 C -2.038667 1.997078 -1.314707 -0.000074 0.000135 -0.000056
5 C 0.850228 1.901390 -1.499667 0.000040 -0.000140 -0.000006
6 C 2.135235 -0.192320 0.049819 0.000383 -0.000126 0.000229
7 H 1.656871 0.052001 2.041600 -0.000084 -0.000018 0.000007
8 C 1.080460 -2.763979 -0.748940 -0.000043 0.000019 0.000013
9 O -0.995207 -3.485816 -0.139475 0.000035 0.000016 -0.000038
10 O 2.576173 -4.114717 -2.220642 0.000023 -0.000014 0.000091
11 N 4.860964 -0.146452 -0.412685 0.001441 -0.000334 0.001629
12 H -2.797054 -1.239662 1.777993 0.000014 0.000008 -0.000004
13 H -2.704989 3.629287 -2.367812 -0.000004 0.000003 0.000009
14 H -2.878951 0.300782 -2.118025 0.000038 -0.000042 0.000039
15 H 1.608383 3.701667 -0.837006 -0.000026 0.000032 -0.000013
16 H 1.400821 1.683481 -3.476909 0.000006 0.000030 -0.000000
17 H 4.151315 -3.156491 -2.361303 -0.000018 0.000018 -0.000035
18 H 5.841467 -0.640220 1.146762 -0.001663 0.000446 -0.001773
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 4416.2 date: Sun Apr 24 12:14:35 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20379E-06
Largest S eigenvalue : 6.20379E-06
Time after variat. SCF: 4366.4
Time prior to 1st pass: 4366.4
Resetting Diis
Total DFT energy = -551.617629401393
One electron energy = -1889.462256833605
Coulomb energy = 836.340447555542
Exchange-Corr. energy = -71.666581864551
Nuclear repulsion energy = 573.170761741221
Numeric. integr. density = 78.000035828256
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000055 0.000037 -0.000015
2 C -2.872236 2.361623 1.410615 0.000071 -0.000115 0.000045
3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000017
4 C -2.038667 1.997078 -1.314707 -0.000073 0.000149 -0.000062
5 C 0.850228 1.901390 -1.499667 0.000001 -0.000160 0.000013
6 C 2.135235 -0.192320 0.049819 0.000227 -0.000048 -0.000099
7 H 1.656871 0.052001 2.041600 -0.000077 -0.000007 0.000014
8 C 1.080460 -2.763979 -0.748940 -0.000084 0.000041 0.000005
9 O -0.995207 -3.485816 -0.139475 0.000033 0.000002 -0.000033
10 O 2.576173 -4.114717 -2.220642 0.000030 -0.000035 0.000096
11 N 4.860964 -0.146452 -0.412685 0.000190 -0.000531 0.000847
12 H -2.797054 -1.239662 1.777993 0.000013 0.000010 -0.000005
13 H -2.704989 3.629287 -2.367812 -0.000009 0.000003 0.000009
14 H -2.878951 0.300782 -2.118025 0.000040 -0.000043 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000025 0.000036 -0.000011
16 H 1.400821 1.683481 -3.476909 0.000008 0.000025 -0.000002
17 H 4.151315 -3.156491 -2.361303 -0.000029 0.000035 -0.000056
18 H 5.851467 -0.630220 1.146762 -0.000454 0.000678 -0.001090
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 4447.0 date: Sun Apr 24 12:15:06 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20417E-06
Largest S eigenvalue : 6.20417E-06
Time after variat. SCF: 4396.9
Time prior to 1st pass: 4396.9
Resetting Diis
Total DFT energy = -551.617628937802
One electron energy = -1889.447646542757
Coulomb energy = 836.335260267547
Exchange-Corr. energy = -71.665675972066
Nuclear repulsion energy = 573.160433309473
Numeric. integr. density = 78.000035627612
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000049 0.000039 -0.000016
2 C -2.872236 2.361623 1.410615 0.000070 -0.000120 0.000038
3 O -3.112605 4.411605 2.340520 -0.000010 0.000039 0.000020
4 C -2.038667 1.997078 -1.314707 -0.000075 0.000147 -0.000069
5 C 0.850228 1.901390 -1.499667 -0.000047 -0.000155 0.000017
6 C 2.135235 -0.192320 0.049819 0.000160 -0.000009 -0.000064
7 H 1.656871 0.052001 2.041600 -0.000048 -0.000019 0.000007
8 C 1.080460 -2.763979 -0.748940 -0.000054 0.000013 0.000015
9 O -0.995207 -3.485816 -0.139475 0.000043 0.000022 -0.000037
10 O 2.576173 -4.114717 -2.220642 0.000030 0.000014 0.000078
11 N 4.860964 -0.146452 -0.412685 -0.000325 0.000684 -0.000689
12 H -2.797054 -1.239662 1.777993 0.000011 0.000008 -0.000005
13 H -2.704989 3.629287 -2.367812 -0.000010 0.000002 0.000010
14 H -2.878951 0.300782 -2.118025 0.000039 -0.000040 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000023 0.000030 -0.000013
16 H 1.400821 1.683481 -3.476909 0.000010 0.000028 -0.000002
17 H 4.151315 -3.156491 -2.361303 -0.000007 -0.000020 -0.000013
18 H 5.851467 -0.650220 1.146762 0.000484 -0.000736 0.001028
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 4477.9 date: Sun Apr 24 12:15:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20235E-06
Largest S eigenvalue : 6.20235E-06
Time after variat. SCF: 4427.4
Time prior to 1st pass: 4427.4
Resetting Diis
Total DFT energy = -551.617616901960
One electron energy = -1889.419740900971
Coulomb energy = 836.321979788638
Exchange-Corr. energy = -71.664706051577
Nuclear repulsion energy = 573.144850261951
Numeric. integr. density = 78.000035640078
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000052 0.000039 -0.000018
2 C -2.872236 2.361623 1.410615 0.000070 -0.000120 0.000041
3 O -3.112605 4.411605 2.340520 -0.000011 0.000038 0.000018
4 C -2.038667 1.997078 -1.314707 -0.000066 0.000141 -0.000058
5 C 0.850228 1.901390 -1.499667 -0.000008 -0.000154 0.000017
6 C 2.135235 -0.192320 0.049819 0.000291 -0.000092 -0.000011
7 H 1.656871 0.052001 2.041600 -0.000052 -0.000018 0.000024
8 C 1.080460 -2.763979 -0.748940 -0.000095 0.000028 0.000015
9 O -0.995207 -3.485816 -0.139475 0.000050 0.000017 -0.000039
10 O 2.576173 -4.114717 -2.220642 0.000037 -0.000025 0.000088
11 N 4.860964 -0.146452 -0.412685 -0.001827 0.001204 -0.003000
12 H -2.797054 -1.239662 1.777993 0.000011 0.000011 -0.000003
13 H -2.704989 3.629287 -2.367812 -0.000007 0.000002 0.000010
14 H -2.878951 0.300782 -2.118025 0.000040 -0.000040 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000023 0.000034 -0.000013
16 H 1.400821 1.683481 -3.476909 0.000010 0.000026 -0.000000
17 H 4.151315 -3.156491 -2.361303 -0.000031 0.000018 -0.000055
18 H 5.851467 -0.640220 1.156762 0.001713 -0.001065 0.003083
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 4508.7 date: Sun Apr 24 12:16:08 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20562E-06
Largest S eigenvalue : 6.20562E-06
Time after variat. SCF: 4457.9
Time prior to 1st pass: 4457.9
Resetting Diis
Total DFT energy = -551.617616026826
One electron energy = -1889.490412229457
Coulomb energy = 836.353837242107
Exchange-Corr. energy = -71.667565864663
Nuclear repulsion energy = 573.186524825187
Numeric. integr. density = 78.000035767437
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000052 0.000038 -0.000013
2 C -2.872236 2.361623 1.410615 0.000070 -0.000115 0.000041
3 O -3.112605 4.411605 2.340520 -0.000011 0.000038 0.000019
4 C -2.038667 1.997078 -1.314707 -0.000081 0.000156 -0.000072
5 C 0.850228 1.901390 -1.499667 -0.000039 -0.000160 0.000013
6 C 2.135235 -0.192320 0.049819 0.000095 0.000037 -0.000152
7 H 1.656871 0.052001 2.041600 -0.000073 -0.000009 -0.000003
8 C 1.080460 -2.763979 -0.748940 -0.000046 0.000025 0.000007
9 O -0.995207 -3.485816 -0.139475 0.000027 0.000008 -0.000031
10 O 2.576173 -4.114717 -2.220642 0.000023 0.000004 0.000085
11 N 4.860964 -0.146452 -0.412685 0.001755 -0.001097 0.003226
12 H -2.797054 -1.239662 1.777993 0.000013 0.000007 -0.000007
13 H -2.704989 3.629287 -2.367812 -0.000011 0.000003 0.000010
14 H -2.878951 0.300782 -2.118025 0.000039 -0.000043 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000025 0.000033 -0.000011
16 H 1.400821 1.683481 -3.476909 0.000007 0.000027 -0.000004
17 H 4.151315 -3.156491 -2.361303 -0.000005 -0.000002 -0.000014
18 H 5.851467 -0.640220 1.136762 -0.001744 0.001051 -0.003208
19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 4539.6 date: Sun Apr 24 12:16:39 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20363E-06
Largest S eigenvalue : 6.20363E-06
Time after variat. SCF: 4488.4
Time prior to 1st pass: 4488.4
Resetting Diis
Total DFT energy = -551.617627605325
One electron energy = -1889.419987172259
Coulomb energy = 836.321964009121
Exchange-Corr. energy = -71.665506862859
Nuclear repulsion energy = 573.145902420673
Numeric. integr. density = 78.000034372962
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000052 0.000044 -0.000021
2 C -2.872236 2.361623 1.410615 0.000070 -0.000123 0.000051
3 O -3.112605 4.411605 2.340520 -0.000010 0.000038 0.000015
4 C -2.038667 1.997078 -1.314707 -0.000071 0.000151 -0.000066
5 C 0.850228 1.901390 -1.499667 -0.000010 -0.000179 0.000019
6 C 2.135235 -0.192320 0.049819 0.000054 -0.000371 0.000006
7 H 1.656871 0.052001 2.041600 -0.000078 -0.000017 0.000012
8 C 1.080460 -2.763979 -0.748940 -0.000127 0.000056 0.000045
9 O -0.995207 -3.485816 -0.139475 0.000025 -0.000012 -0.000042
10 O 2.576173 -4.114717 -2.220642 0.000049 -0.000010 0.000087
11 N 4.860964 -0.146452 -0.412685 -0.000954 -0.000916 0.000290
12 H -2.797054 -1.239662 1.777993 0.000015 0.000006 -0.000006
13 H -2.704989 3.629287 -2.367812 -0.000008 0.000002 0.000010
14 H -2.878951 0.300782 -2.118025 0.000044 -0.000041 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000028 0.000048 -0.000010
16 H 1.400821 1.683481 -3.476909 0.000008 0.000027 -0.000008
17 H 4.151315 -3.156491 -2.361303 -0.000027 0.000003 -0.000045
18 H 5.851467 -0.640220 1.146762 0.000087 0.000176 -0.000085
19 H 5.456672 1.594458 -0.941723 0.001015 0.001116 -0.000293
atom: 19 xyz: 1(-) wall time: 4570.5 date: Sun Apr 24 12:17:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20445E-06
Largest S eigenvalue : 6.20445E-06
Time after variat. SCF: 4518.9
Time prior to 1st pass: 4518.9
Resetting Diis
Total DFT energy = -551.617627592876
One electron energy = -1889.490015078298
Coulomb energy = 836.353790697583
Exchange-Corr. energy = -71.666751713681
Nuclear repulsion energy = 573.185348501520
Numeric. integr. density = 78.000037044273
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000051 0.000032 -0.000011
2 C -2.872236 2.361623 1.410615 0.000070 -0.000112 0.000031
3 O -3.112605 4.411605 2.340520 -0.000012 0.000038 0.000022
4 C -2.038667 1.997078 -1.314707 -0.000076 0.000145 -0.000065
5 C 0.850228 1.901390 -1.499667 -0.000036 -0.000135 0.000011
6 C 2.135235 -0.192320 0.049819 0.000337 0.000317 -0.000169
7 H 1.656871 0.052001 2.041600 -0.000047 -0.000010 0.000008
8 C 1.080460 -2.763979 -0.748940 -0.000013 -0.000002 -0.000023
9 O -0.995207 -3.485816 -0.139475 0.000053 0.000037 -0.000028
10 O 2.576173 -4.114717 -2.220642 0.000012 -0.000010 0.000087
11 N 4.860964 -0.146452 -0.412685 0.000811 0.001055 -0.000122
12 H -2.797054 -1.239662 1.777993 0.000010 0.000012 -0.000004
13 H -2.704989 3.629287 -2.367812 -0.000010 0.000003 0.000009
14 H -2.878951 0.300782 -2.118025 0.000036 -0.000042 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000019 0.000018 -0.000014
16 H 1.400821 1.683481 -3.476909 0.000009 0.000026 0.000004
17 H 4.151315 -3.156491 -2.361303 -0.000009 0.000013 -0.000024
18 H 5.851467 -0.640220 1.146762 -0.000061 -0.000223 0.000017
19 H 5.436672 1.594458 -0.941723 -0.001003 -0.001161 0.000230
atom: 19 xyz: 2(+) wall time: 4601.4 date: Sun Apr 24 12:17:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21224E-06
Largest S eigenvalue : 6.21224E-06
Time after variat. SCF: 4549.4
Time prior to 1st pass: 4549.4
Resetting Diis
Total DFT energy = -551.617613203659
One electron energy = -1889.415610182099
Coulomb energy = 836.320141406788
Exchange-Corr. energy = -71.664549053671
Nuclear repulsion energy = 573.142404625323
Numeric. integr. density = 78.000035622339
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000050 0.000038 -0.000016
2 C -2.872236 2.361623 1.410615 0.000072 -0.000117 0.000038
3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000019
4 C -2.038667 1.997078 -1.314707 -0.000074 0.000141 -0.000065
5 C 0.850228 1.901390 -1.499667 0.000008 -0.000133 0.000023
6 C 2.135235 -0.192320 0.049819 0.000212 -0.000027 -0.000135
7 H 1.656871 0.052001 2.041600 -0.000045 -0.000014 0.000007
8 C 1.080460 -2.763979 -0.748940 -0.000076 0.000024 0.000016
9 O -0.995207 -3.485816 -0.139475 0.000037 0.000015 -0.000034
10 O 2.576173 -4.114717 -2.220642 0.000021 -0.000017 0.000078
11 N 4.860964 -0.146452 -0.412685 -0.001202 -0.003652 0.001363
12 H -2.797054 -1.239662 1.777993 0.000011 0.000010 -0.000005
13 H -2.704989 3.629287 -2.367812 -0.000008 0.000002 0.000010
14 H -2.878951 0.300782 -2.118025 0.000040 -0.000039 0.000041
15 H 1.608383 3.701667 -0.837006 -0.000025 0.000030 -0.000022
16 H 1.400821 1.683481 -3.476909 0.000003 0.000030 -0.000004
17 H 4.151315 -3.156491 -2.361303 -0.000017 0.000007 -0.000016
18 H 5.851467 -0.640220 1.146762 -0.000016 -0.000118 -0.000056
19 H 5.446672 1.604458 -0.941723 0.001120 0.003784 -0.001243
atom: 19 xyz: 2(-) wall time: 4632.2 date: Sun Apr 24 12:18:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19572E-06
Largest S eigenvalue : 6.19572E-06
Time after variat. SCF: 4579.9
Time prior to 1st pass: 4579.9
Resetting Diis
Total DFT energy = -551.617612283372
One electron energy = -1889.494627005488
Coulomb energy = 836.355713480472
Exchange-Corr. energy = -71.667726864909
Nuclear repulsion energy = 573.189028106552
Numeric. integr. density = 78.000035760390
Total iterative time = 17.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000054 0.000039 -0.000015
2 C -2.872236 2.361623 1.410615 0.000069 -0.000118 0.000045
3 O -3.112605 4.411605 2.340520 -0.000010 0.000040 0.000018
4 C -2.038667 1.997078 -1.314707 -0.000074 0.000155 -0.000066
5 C 0.850228 1.901390 -1.499667 -0.000054 -0.000181 0.000007
6 C 2.135235 -0.192320 0.049819 0.000174 -0.000030 -0.000025
7 H 1.656871 0.052001 2.041600 -0.000079 -0.000013 0.000013
8 C 1.080460 -2.763979 -0.748940 -0.000065 0.000029 0.000006
9 O -0.995207 -3.485816 -0.139475 0.000041 0.000010 -0.000036
10 O 2.576173 -4.114717 -2.220642 0.000040 -0.000005 0.000095
11 N 4.860964 -0.146452 -0.412685 0.001116 0.003890 -0.001241
12 H -2.797054 -1.239662 1.777993 0.000013 0.000008 -0.000005
13 H -2.704989 3.629287 -2.367812 -0.000011 0.000004 0.000009
14 H -2.878951 0.300782 -2.118025 0.000039 -0.000044 0.000038
15 H 1.608383 3.701667 -0.837006 -0.000022 0.000037 -0.000002
16 H 1.400821 1.683481 -3.476909 0.000014 0.000023 -0.000000
17 H 4.151315 -3.156491 -2.361303 -0.000019 0.000009 -0.000052
18 H 5.851467 -0.640220 1.146762 0.000042 0.000071 -0.000011
19 H 5.446672 1.584458 -0.941723 -0.001159 -0.003924 0.001223
atom: 19 xyz: 3(+) wall time: 4663.1 date: Sun Apr 24 12:18:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.21455E-06
Largest S eigenvalue : 6.21455E-06
Time after variat. SCF: 4610.4
Time prior to 1st pass: 4610.4
Resetting Diis
Total DFT energy = -551.617629575682
One electron energy = -1889.465563356546
Coulomb energy = 836.341774287730
Exchange-Corr. energy = -71.666616260487
Nuclear repulsion energy = 573.172775753621
Numeric. integr. density = 78.000035610508
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000052 0.000041 -0.000016
2 C -2.872236 2.361623 1.410615 0.000072 -0.000116 0.000046
3 O -3.112605 4.411605 2.340520 -0.000012 0.000038 0.000016
4 C -2.038667 1.997078 -1.314707 -0.000075 0.000150 -0.000074
5 C 0.850228 1.901390 -1.499667 -0.000046 -0.000156 0.000033
6 C 2.135235 -0.192320 0.049819 0.000268 0.000011 -0.000140
7 H 1.656871 0.052001 2.041600 -0.000046 -0.000007 0.000010
8 C 1.080460 -2.763979 -0.748940 -0.000068 0.000011 -0.000008
9 O -0.995207 -3.485816 -0.139475 0.000019 0.000004 -0.000027
10 O 2.576173 -4.114717 -2.220642 -0.000006 -0.000028 0.000081
11 N 4.860964 -0.146452 -0.412685 0.000068 0.000970 -0.000452
12 H -2.797054 -1.239662 1.777993 0.000014 0.000006 -0.000007
13 H -2.704989 3.629287 -2.367812 -0.000011 0.000004 0.000010
14 H -2.878951 0.300782 -2.118025 0.000039 -0.000043 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000021 0.000029 -0.000006
16 H 1.400821 1.683481 -3.476909 0.000005 0.000021 -0.000009
17 H 4.151315 -3.156491 -2.361303 -0.000009 0.000027 -0.000002
18 H 5.851467 -0.640220 1.146762 0.000121 0.000295 -0.000138
19 H 5.446672 1.594458 -0.931723 -0.000259 -0.001256 0.000646
atom: 19 xyz: 3(-) wall time: 4693.9 date: Sun Apr 24 12:19:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19352E-06
Largest S eigenvalue : 6.19352E-06
Time after variat. SCF: 4640.9
Time prior to 1st pass: 4640.9
Resetting Diis
Total DFT energy = -551.617628978937
One electron energy = -1889.444332424661
Coulomb energy = 836.333932058293
Exchange-Corr. energy = -71.665641926858
Nuclear repulsion energy = 573.158413314289
Numeric. integr. density = 78.000035811715
Total iterative time = 17.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.245674 0.256662 2.758365 -0.000051 0.000036 -0.000015
2 C -2.872236 2.361623 1.410615 0.000069 -0.000118 0.000037
3 O -3.112605 4.411605 2.340520 -0.000010 0.000038 0.000020
4 C -2.038667 1.997078 -1.314707 -0.000073 0.000146 -0.000056
5 C 0.850228 1.901390 -1.499667 -0.000000 -0.000159 -0.000003
6 C 2.135235 -0.192320 0.049819 0.000119 -0.000067 -0.000022
7 H 1.656871 0.052001 2.041600 -0.000078 -0.000019 0.000011
8 C 1.080460 -2.763979 -0.748940 -0.000071 0.000042 0.000029
9 O -0.995207 -3.485816 -0.139475 0.000058 0.000020 -0.000043
10 O 2.576173 -4.114717 -2.220642 0.000066 0.000007 0.000093
11 N 4.860964 -0.146452 -0.412685 -0.000200 -0.000838 0.000631
12 H -2.797054 -1.239662 1.777993 0.000011 0.000012 -0.000003
13 H -2.704989 3.629287 -2.367812 -0.000007 0.000002 0.000010
14 H -2.878951 0.300782 -2.118025 0.000040 -0.000040 0.000040
15 H 1.608383 3.701667 -0.837006 -0.000026 0.000037 -0.000018
16 H 1.400821 1.683481 -3.476909 0.000012 0.000032 0.000005
17 H 4.151315 -3.156491 -2.361303 -0.000028 -0.000011 -0.000066
18 H 5.851467 -0.640220 1.146762 -0.000096 -0.000338 0.000071
19 H 5.446672 1.594458 -0.951723 0.000266 0.001216 -0.000721
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.0875 -0.0540 -0.1252 -0.0732 -0.0173 0.0463 0.0177 0.0044
2 -0.0540 0.6562 0.0634 -0.0370 -0.2100 0.1268 -0.0084 -0.1113
3 -0.1252 0.0634 0.3833 0.0480 0.0637 -0.2080 -0.0054 -0.0060
4 -0.0732 -0.0370 0.0480 0.2888 -0.0440 -0.1160 -0.0966 0.0722
5 -0.0173 -0.2100 0.0637 -0.0440 0.9552 0.1740 0.0782 -0.6428
6 0.0463 0.1268 -0.2080 -0.1160 0.1740 0.6306 0.0466 -0.2715
7 0.0177 -0.0084 -0.0054 -0.0966 0.0782 0.0466 0.0507 -0.0790
8 0.0044 -0.1113 -0.0060 0.0722 -0.6428 -0.2715 -0.0790 0.7633
9 -0.0060 0.0169 0.0366 0.0441 -0.2679 -0.2504 -0.0541 0.2925
10 0.0158 -0.0050 0.0109 -0.0973 0.0028 0.0193 0.0195 0.0060
11 -0.0121 -0.0053 0.0336 -0.0011 -0.0814 -0.0030 0.0153 -0.0176
12 0.0106 0.0094 -0.0220 0.0232 -0.0058 -0.1809 0.0116 -0.0201
13 0.0007 0.0026 -0.0028 -0.0170 0.0043 0.0178 0.0016 -0.0040
14 0.0009 0.0006 0.0012 0.0048 -0.0038 -0.0012 -0.0014 0.0001
15 -0.0046 0.0017 -0.0031 0.0389 -0.0000 0.0042 -0.0036 -0.0025
16 -0.0009 -0.0003 0.0003 -0.0007 0.0015 -0.0009 0.0004 -0.0002
17 -0.0001 0.0005 0.0003 0.0005 -0.0010 -0.0018 0.0002 0.0009
18 -0.0024 0.0011 -0.0021 0.0015 -0.0046 0.0050 -0.0001 0.0005
19 -0.0007 -0.0015 0.0018 -0.0012 0.0042 -0.0011 0.0002 -0.0014
20 0.0003 -0.0004 0.0000 0.0014 0.0006 0.0001 -0.0004 -0.0005
21 0.0019 -0.0006 0.0005 -0.0011 0.0014 -0.0001 -0.0001 -0.0001
22 0.0026 -0.0168 -0.0003 0.0021 0.0148 -0.0063 -0.0006 -0.0073
23 -0.0008 -0.0067 -0.0008 0.0025 0.0014 -0.0048 -0.0009 -0.0005
24 -0.0013 0.0046 -0.0005 -0.0003 -0.0064 0.0013 -0.0000 0.0028
25 -0.0016 0.0190 0.0031 -0.0024 -0.0131 0.0074 0.0005 0.0070
26 0.0067 -0.0059 -0.0056 0.0002 0.0044 -0.0007 0.0001 -0.0020
27 0.0050 -0.0146 0.0009 0.0029 0.0102 -0.0079 -0.0007 -0.0049
28 -0.0011 0.0074 0.0004 -0.0008 -0.0060 0.0027 0.0001 0.0032
29 0.0007 -0.0003 0.0004 -0.0007 0.0016 0.0007 0.0004 -0.0008
30 0.0006 -0.0035 0.0000 0.0000 0.0039 -0.0011 0.0001 -0.0019
31 -0.0014 0.0011 0.0005 0.0010 -0.0020 -0.0015 -0.0002 0.0014
32 0.0002 0.0021 -0.0004 -0.0011 -0.0015 0.0028 0.0003 0.0006
33 0.0013 -0.0010 0.0016 -0.0005 0.0017 -0.0026 0.0001 0.0001
34 -0.0464 0.0851 0.0678 -0.0024 0.0020 -0.0114 0.0053 -0.0073
35 0.0752 -0.2995 -0.1629 0.0051 -0.0489 -0.0135 -0.0004 0.0044
36 0.0698 -0.1988 -0.1836 -0.0116 0.0100 0.0226 0.0033 0.0128
37 -0.0005 -0.0006 0.0035 0.0027 -0.0087 0.0051 -0.0004 -0.0006
38 0.0008 0.0006 0.0001 -0.0032 0.0023 -0.0003 0.0003 0.0003
39 0.0034 0.0010 -0.0066 -0.0115 0.0289 -0.0179 0.0013 -0.0013
40 -0.0003 0.0005 -0.0005 0.0045 0.0085 0.0013 -0.0014 0.0015
41 0.0008 0.0011 0.0008 0.0012 -0.0062 -0.0016 -0.0004 0.0017
42 0.0016 0.0033 0.0016 -0.0168 -0.0299 -0.0068 0.0047 -0.0024
43 -0.0000 0.0004 0.0006 0.0008 -0.0031 -0.0017 0.0007 0.0017
44 -0.0002 -0.0000 0.0002 -0.0003 0.0003 0.0002 0.0001 0.0001
45 0.0003 -0.0002 -0.0003 0.0005 0.0012 0.0001 -0.0006 -0.0000
46 0.0008 -0.0013 0.0017 -0.0064 -0.0002 -0.0049 0.0008 0.0014
47 -0.0000 0.0002 -0.0002 0.0001 0.0006 0.0002 0.0003 0.0003
48 0.0002 0.0000 0.0001 -0.0003 -0.0006 0.0004 0.0002 0.0004
49 0.0008 0.0042 -0.0034 0.0005 -0.0113 0.0012 -0.0007 0.0060
50 -0.0007 -0.0065 0.0029 -0.0001 0.0125 -0.0023 0.0005 -0.0067
51 -0.0010 -0.0056 0.0031 -0.0001 0.0124 -0.0020 0.0006 -0.0064
52 0.0003 -0.0003 0.0002 0.0002 0.0002 -0.0008 0.0000 -0.0001
53 -0.0003 -0.0001 0.0000 0.0001 0.0002 0.0003 -0.0001 -0.0001
54 0.0000 0.0001 -0.0003 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000
55 -0.0001 0.0006 -0.0005 -0.0000 -0.0006 0.0010 0.0001 -0.0000
56 0.0002 -0.0001 -0.0000 0.0001 0.0000 -0.0003 -0.0001 -0.0001
57 -0.0001 0.0002 -0.0001 0.0002 0.0001 0.0005 -0.0001 -0.0000
9 10 11 12 13 14 15 16
1 -0.0060 0.0158 -0.0121 0.0106 0.0007 0.0009 -0.0046 -0.0009
2 0.0169 -0.0050 -0.0053 0.0094 0.0026 0.0006 0.0017 -0.0003
3 0.0366 0.0109 0.0336 -0.0220 -0.0028 0.0012 -0.0031 0.0003
4 0.0441 -0.0973 -0.0011 0.0232 -0.0170 0.0048 0.0389 -0.0007
5 -0.2679 0.0028 -0.0814 -0.0058 0.0043 -0.0038 -0.0000 0.0015
6 -0.2504 0.0193 -0.0030 -0.1809 0.0178 -0.0012 0.0042 -0.0009
7 -0.0541 0.0195 0.0153 0.0116 0.0016 -0.0014 -0.0036 0.0004
8 0.2925 0.0060 -0.0176 -0.0201 -0.0040 0.0001 -0.0025 -0.0002
9 0.2395 0.0098 -0.0457 -0.0189 -0.0043 -0.0016 -0.0046 0.0002
10 0.0098 0.4579 0.0143 0.0393 -0.1846 0.0008 0.0117 -0.0152
11 -0.0457 0.0143 0.6577 -0.0150 0.0000 -0.0786 0.0007 0.0228
12 -0.0189 0.0393 -0.0150 0.5198 0.0035 0.0006 -0.0789 -0.0154
13 -0.0043 -0.1846 0.0000 0.0035 0.4911 0.0366 -0.0198 -0.0895
14 -0.0016 0.0008 -0.0786 0.0006 0.0366 0.5416 0.0523 0.0352
15 -0.0046 0.0117 0.0007 -0.0789 -0.0198 0.0523 0.5745 -0.0232
16 0.0002 -0.0152 0.0228 -0.0154 -0.0895 0.0352 -0.0232 0.5129
17 0.0007 0.0044 -0.0002 -0.0015 0.0117 -0.1288 0.0369 0.0086
18 -0.0014 -0.0007 -0.0054 0.0013 -0.0128 0.0456 -0.1103 -0.0534
19 -0.0001 0.0011 -0.0006 0.0000 0.0034 -0.0020 -0.0157 -0.0596
20 -0.0004 -0.0007 0.0009 -0.0005 -0.0043 0.0029 0.0260 0.0040
21 0.0000 0.0004 -0.0002 0.0003 0.0009 0.0001 -0.0180 0.0530
22 -0.0005 0.0013 0.0022 0.0017 0.0137 0.0125 0.0107 -0.0838
23 0.0016 0.0008 0.0004 0.0004 0.0035 -0.0345 0.0009 -0.0347
24 0.0005 -0.0015 -0.0004 -0.0017 0.0112 0.0171 0.0103 -0.0167
25 -0.0002 -0.0027 -0.0006 -0.0031 -0.0079 0.0006 -0.0035 -0.0141
26 -0.0004 0.0005 -0.0021 0.0014 -0.0009 0.0035 -0.0001 -0.0324
27 0.0011 -0.0013 0.0009 -0.0001 -0.0011 -0.0029 -0.0003 -0.0002
28 0.0002 -0.0010 0.0000 -0.0009 0.0004 -0.0012 -0.0001 0.0005
29 -0.0005 -0.0001 0.0003 0.0002 -0.0019 -0.0002 -0.0030 0.0182
30 -0.0002 0.0009 0.0003 0.0014 -0.0037 -0.0039 -0.0055 0.0160
31 0.0010 0.0003 0.0033 -0.0019 -0.0311 0.0013 -0.0001 -0.2125
32 -0.0006 0.0006 -0.0026 0.0025 0.0274 -0.0011 -0.0041 -0.0176
33 0.0009 -0.0013 0.0040 -0.0003 -0.0231 0.0002 0.0016 0.0130
34 0.0028 -0.0014 -0.0011 0.0016 0.0007 -0.0009 0.0011 -0.0005
35 0.0046 -0.0004 0.0030 -0.0004 -0.0020 0.0000 -0.0009 -0.0007
36 -0.0014 0.0016 0.0037 -0.0016 -0.0002 -0.0004 -0.0009 -0.0001
37 -0.0003 -0.0731 0.0707 -0.0484 -0.0140 0.0275 -0.0181 -0.0055
38 -0.0022 0.0722 -0.2315 0.1167 0.0001 0.0001 -0.0010 -0.0002
39 0.0037 -0.0478 0.1118 -0.1226 -0.0003 -0.0029 0.0013 0.0003
40 0.0042 -0.0908 -0.0919 -0.0436 -0.0156 -0.0287 -0.0130 0.0000
41 -0.0014 -0.0943 -0.2423 -0.0899 -0.0004 0.0027 0.0017 -0.0009
42 -0.0071 -0.0441 -0.0853 -0.0953 0.0009 0.0041 0.0012 -0.0006
43 0.0003 -0.0174 -0.0286 -0.0108 -0.0809 -0.0861 -0.0306 0.0027
44 0.0003 -0.0006 0.0023 0.0010 -0.0861 -0.2519 -0.0783 -0.0061
45 0.0003 0.0002 0.0020 0.0006 -0.0321 -0.0804 -0.0798 0.0057
46 0.0020 -0.0134 0.0043 0.0333 -0.0642 0.0064 0.0666 0.0027
47 0.0001 -0.0007 -0.0002 -0.0001 0.0076 -0.0536 -0.0311 -0.0055
48 0.0003 0.0012 -0.0004 0.0002 0.0657 -0.0302 -0.2933 0.0028
49 0.0026 0.0083 -0.0012 -0.0003 -0.0067 -0.0042 0.0035 0.0112
50 -0.0025 -0.0083 0.0010 0.0004 0.0045 0.0031 -0.0037 0.0014
51 -0.0026 -0.0081 0.0010 -0.0000 0.0056 0.0036 -0.0022 -0.0034
52 0.0002 0.0000 0.0013 -0.0009 -0.0063 -0.0018 0.0020 -0.0188
53 -0.0001 0.0001 0.0001 0.0004 0.0024 -0.0002 -0.0002 0.0034
54 -0.0000 0.0008 -0.0008 0.0007 0.0016 0.0003 0.0002 0.0098
55 -0.0003 0.0002 0.0003 -0.0000 0.0013 -0.0022 0.0004 -0.0142
56 0.0000 -0.0000 -0.0007 0.0001 0.0031 0.0024 0.0008 0.0019
57 -0.0002 -0.0001 0.0002 -0.0009 -0.0023 0.0002 0.0018 0.0075
17 18 19 20 21 22 23 24
1 -0.0001 -0.0024 -0.0007 0.0003 0.0019 0.0026 -0.0008 -0.0013
2 0.0005 0.0011 -0.0015 -0.0004 -0.0006 -0.0168 -0.0067 0.0046
3 0.0003 -0.0021 0.0018 0.0000 0.0005 -0.0003 -0.0008 -0.0005
4 0.0005 0.0015 -0.0012 0.0014 -0.0011 0.0021 0.0025 -0.0003
5 -0.0010 -0.0046 0.0042 0.0006 0.0014 0.0148 0.0014 -0.0064
6 -0.0018 0.0050 -0.0011 0.0001 -0.0001 -0.0063 -0.0048 0.0013
7 0.0002 -0.0001 0.0002 -0.0004 -0.0001 -0.0006 -0.0009 -0.0000
8 0.0009 0.0005 -0.0014 -0.0005 -0.0001 -0.0073 -0.0005 0.0028
9 0.0007 -0.0014 -0.0001 -0.0004 0.0000 -0.0005 0.0016 0.0005
10 0.0044 -0.0007 0.0011 -0.0007 0.0004 0.0013 0.0008 -0.0015
11 -0.0002 -0.0054 -0.0006 0.0009 -0.0002 0.0022 0.0004 -0.0004
12 -0.0015 0.0013 0.0000 -0.0005 0.0003 0.0017 0.0004 -0.0017
13 0.0117 -0.0128 0.0034 -0.0043 0.0009 0.0137 0.0035 0.0112
14 -0.1288 0.0456 -0.0020 0.0029 0.0001 0.0125 -0.0345 0.0171
15 0.0369 -0.1103 -0.0157 0.0260 -0.0180 0.0107 0.0009 0.0103
16 0.0086 -0.0534 -0.0596 0.0040 0.0530 -0.0838 -0.0347 -0.0167
17 0.4700 0.0204 0.0044 -0.0525 -0.0346 -0.0106 -0.1515 -0.0286
18 0.0204 0.6016 0.0500 -0.0353 -0.2990 -0.0143 -0.0248 -0.1044
19 0.0044 0.0500 0.0751 -0.0064 -0.0585 0.0037 0.0022 -0.0095
20 -0.0525 -0.0353 -0.0064 0.0608 0.0354 0.0059 -0.0045 -0.0340
21 -0.0346 -0.2990 -0.0585 0.0354 0.3213 0.0034 -0.0011 -0.0111
22 -0.0106 -0.0143 0.0037 0.0059 0.0034 0.9282 0.1691 -0.2413
23 -0.1515 -0.0248 0.0022 -0.0045 -0.0011 0.1691 0.5627 0.0893
24 -0.0286 -0.1044 -0.0095 -0.0340 -0.0111 -0.2413 0.0893 0.4189
25 -0.0156 0.0149 -0.0010 0.0004 -0.0003 -0.6258 -0.2129 0.1442
26 0.0011 0.0064 -0.0008 0.0001 0.0007 -0.2133 -0.1922 0.0433
27 -0.0022 0.0160 0.0004 0.0035 0.0024 0.1525 0.0449 -0.1329
28 0.0013 0.0083 0.0015 0.0002 -0.0001 -0.1626 0.0787 0.0908
29 -0.0177 -0.0332 -0.0029 -0.0065 -0.0006 0.0408 -0.2152 -0.1028
30 -0.0191 0.0015 -0.0007 -0.0003 0.0006 0.0722 -0.1229 -0.1671
31 0.0136 0.0415 -0.0204 -0.0007 0.0031 -0.0252 -0.0072 -0.0011
32 -0.0821 0.0168 0.0031 0.0012 0.0005 -0.0226 -0.0054 -0.0004
33 0.0162 -0.0912 0.0317 0.0034 0.0029 0.0068 -0.0040 -0.0038
34 -0.0002 0.0009 -0.0005 -0.0007 -0.0006 -0.0144 -0.0006 0.0066
35 0.0002 0.0015 -0.0008 0.0002 -0.0005 0.0170 0.0085 -0.0040
36 0.0005 0.0009 -0.0007 -0.0003 -0.0002 0.0136 0.0044 -0.0046
37 -0.0012 0.0023 0.0002 -0.0003 0.0000 -0.0017 -0.0015 0.0003
38 0.0011 -0.0006 -0.0002 -0.0000 0.0001 -0.0007 0.0004 0.0003
39 -0.0005 0.0006 0.0002 -0.0001 0.0001 -0.0007 -0.0000 0.0004
40 -0.0010 -0.0001 0.0001 0.0001 -0.0002 -0.0034 0.0008 -0.0003
41 0.0000 0.0005 0.0001 -0.0001 -0.0002 0.0025 -0.0010 0.0003
42 -0.0006 -0.0000 0.0001 -0.0000 -0.0001 -0.0030 0.0001 0.0016
43 0.0140 0.0033 0.0002 -0.0007 0.0004 -0.0028 0.0001 -0.0022
44 -0.0269 -0.0054 -0.0005 0.0011 0.0001 0.0038 0.0002 0.0041
45 0.0210 0.0043 0.0008 -0.0003 0.0010 -0.0043 0.0008 -0.0031
46 -0.0010 -0.0140 -0.0014 0.0024 -0.0012 0.0001 -0.0011 0.0003
47 0.0006 0.0268 0.0026 -0.0032 0.0028 -0.0008 0.0014 0.0017
48 0.0005 -0.0193 -0.0014 0.0027 -0.0004 0.0008 -0.0007 -0.0009
49 0.0046 -0.0064 -0.0024 -0.0000 0.0032 -0.0451 -0.0045 0.0152
50 -0.0093 0.0020 -0.0003 -0.0008 -0.0037 0.0014 0.0274 0.0168
51 -0.0064 0.0024 0.0004 -0.0011 -0.0040 0.0225 0.0207 -0.0002
52 0.0098 -0.0309 0.0022 0.0005 0.0003 -0.0028 0.0008 -0.0002
53 -0.0019 -0.0017 -0.0014 0.0006 0.0004 -0.0015 0.0014 -0.0005
54 -0.0064 0.0071 0.0010 -0.0004 0.0013 -0.0024 0.0001 0.0004
55 -0.0344 0.0088 -0.0015 -0.0003 0.0002 -0.0057 0.0029 0.0034
56 0.0001 -0.0055 0.0017 -0.0001 -0.0003 -0.0005 -0.0002 0.0005
57 0.0039 -0.0059 0.0016 0.0006 -0.0000 0.0002 -0.0015 -0.0019
25 26 27 28 29 30 31 32
1 -0.0016 0.0067 0.0050 -0.0011 0.0007 0.0006 -0.0014 0.0002
2 0.0190 -0.0059 -0.0146 0.0074 -0.0003 -0.0035 0.0011 0.0021
3 0.0031 -0.0056 0.0009 0.0004 0.0004 0.0000 0.0005 -0.0004
4 -0.0024 0.0002 0.0029 -0.0008 -0.0007 0.0000 0.0010 -0.0011
5 -0.0131 0.0044 0.0102 -0.0060 0.0016 0.0039 -0.0020 -0.0015
6 0.0074 -0.0007 -0.0079 0.0027 0.0007 -0.0011 -0.0015 0.0028
7 0.0005 0.0001 -0.0007 0.0001 0.0004 0.0001 -0.0002 0.0003
8 0.0070 -0.0020 -0.0049 0.0032 -0.0008 -0.0019 0.0014 0.0006
9 -0.0002 -0.0004 0.0011 0.0002 -0.0005 -0.0002 0.0010 -0.0006
10 -0.0027 0.0005 -0.0013 -0.0010 -0.0001 0.0009 0.0003 0.0006
11 -0.0006 -0.0021 0.0009 0.0000 0.0003 0.0003 0.0033 -0.0026
12 -0.0031 0.0014 -0.0001 -0.0009 0.0002 0.0014 -0.0019 0.0025
13 -0.0079 -0.0009 -0.0011 0.0004 -0.0019 -0.0037 -0.0311 0.0274
14 0.0006 0.0035 -0.0029 -0.0012 -0.0002 -0.0039 0.0013 -0.0011
15 -0.0035 -0.0001 -0.0003 -0.0001 -0.0030 -0.0055 -0.0001 -0.0041
16 -0.0141 -0.0324 -0.0002 0.0005 0.0182 0.0160 -0.2125 -0.0176
17 -0.0156 0.0011 -0.0022 0.0013 -0.0177 -0.0191 0.0136 -0.0821
18 0.0149 0.0064 0.0160 0.0083 -0.0332 0.0015 0.0415 0.0168
19 -0.0010 -0.0008 0.0004 0.0015 -0.0029 -0.0007 -0.0204 0.0031
20 0.0004 0.0001 0.0035 0.0002 -0.0065 -0.0003 -0.0007 0.0012
21 -0.0003 0.0007 0.0024 -0.0001 -0.0006 0.0006 0.0031 0.0005
22 -0.6258 -0.2133 0.1525 -0.1626 0.0408 0.0722 -0.0252 -0.0226
23 -0.2129 -0.1922 0.0449 0.0787 -0.2152 -0.1229 -0.0072 -0.0054
24 0.1442 0.0433 -0.1329 0.0908 -0.1028 -0.1671 -0.0011 -0.0004
25 0.7228 0.2183 -0.2103 -0.0869 0.0075 0.0518 -0.0046 -0.0104
26 0.2183 0.1859 -0.0355 0.0284 0.0329 -0.0035 -0.0058 -0.0066
27 -0.2103 -0.0355 0.1284 0.0645 0.0066 -0.0113 0.0006 0.0011
28 -0.0869 0.0284 0.0645 0.5677 0.1112 -0.1708 -0.0034 -0.0205
29 0.0075 0.0329 0.0066 0.1112 0.3790 0.1440 -0.0044 -0.0084
30 0.0518 -0.0035 -0.0113 -0.1708 0.1440 0.2056 0.0011 -0.0010
31 -0.0046 -0.0058 0.0006 -0.0034 -0.0044 0.0011 0.5380 0.0909
32 -0.0104 -0.0066 0.0011 -0.0205 -0.0084 -0.0010 0.0909 0.5384
33 -0.0040 0.0003 0.0037 -0.0095 -0.0040 0.0052 0.1211 -0.2268
34 0.0054 -0.0021 -0.0067 0.0050 -0.0016 -0.0030 0.0010 0.0011
35 -0.0132 -0.0102 0.0044 -0.0084 0.0007 0.0043 -0.0002 -0.0021
36 -0.0111 -0.0009 -0.0017 -0.0055 0.0006 0.0040 -0.0004 -0.0011
37 0.0015 0.0002 0.0001 0.0004 0.0003 -0.0001 -0.0011 0.0013
38 0.0006 -0.0011 0.0004 0.0003 -0.0001 -0.0003 -0.0002 0.0002
39 0.0008 0.0001 0.0004 0.0002 -0.0000 -0.0002 0.0002 -0.0000
40 0.0018 0.0006 0.0004 0.0007 0.0001 -0.0001 0.0000 0.0005
41 0.0016 -0.0040 0.0015 -0.0007 0.0004 0.0003 0.0001 -0.0001
42 0.0017 0.0009 -0.0002 0.0008 -0.0003 -0.0010 0.0000 0.0001
43 0.0011 0.0001 0.0003 0.0002 0.0005 0.0009 0.0018 0.0009
44 -0.0016 -0.0004 -0.0003 0.0003 -0.0006 -0.0013 -0.0015 0.0020
45 0.0016 0.0002 0.0003 0.0002 0.0008 0.0018 0.0015 -0.0006
46 0.0002 -0.0002 -0.0002 -0.0002 0.0001 0.0001 0.0013 -0.0002
47 -0.0006 -0.0006 -0.0003 0.0003 0.0000 -0.0007 -0.0012 0.0007
48 0.0000 0.0005 0.0002 -0.0006 0.0006 0.0009 0.0005 -0.0004
49 0.0017 -0.0001 0.0021 -0.3236 -0.1661 0.0377 -0.0098 0.0053
50 0.0179 -0.0021 -0.0130 -0.1919 -0.1634 0.0040 0.0097 0.0031
51 0.0118 -0.0057 -0.0020 0.0226 -0.0068 -0.0352 0.0064 0.0059
52 0.0004 -0.0003 0.0003 0.0007 0.0003 -0.0004 -0.1508 0.0400
53 -0.0005 -0.0010 0.0002 -0.0000 -0.0025 0.0009 0.0258 -0.0607
54 0.0011 0.0004 -0.0004 0.0007 -0.0015 0.0002 -0.1791 0.1150
55 -0.0014 -0.0024 -0.0007 0.0018 0.0000 -0.0000 -0.0882 -0.0985
56 -0.0002 0.0003 0.0001 -0.0009 -0.0006 -0.0009 -0.1159 -0.3771
57 -0.0019 -0.0008 0.0008 -0.0036 -0.0017 -0.0006 0.0134 0.0904
33 34 35 36 37 38 39 40
1 0.0013 -0.0464 0.0752 0.0698 -0.0005 0.0008 0.0034 -0.0003
2 -0.0010 0.0851 -0.2995 -0.1988 -0.0006 0.0006 0.0010 0.0005
3 0.0016 0.0678 -0.1629 -0.1836 0.0035 0.0001 -0.0066 -0.0005
4 -0.0005 -0.0024 0.0051 -0.0116 0.0027 -0.0032 -0.0115 0.0045
5 0.0017 0.0020 -0.0489 0.0100 -0.0087 0.0023 0.0289 0.0085
6 -0.0026 -0.0114 -0.0135 0.0226 0.0051 -0.0003 -0.0179 0.0013
7 0.0001 0.0053 -0.0004 0.0033 -0.0004 0.0003 0.0013 -0.0014
8 0.0001 -0.0073 0.0044 0.0128 -0.0006 0.0003 -0.0013 0.0015
9 0.0009 0.0028 0.0046 -0.0014 -0.0003 -0.0022 0.0037 0.0042
10 -0.0013 -0.0014 -0.0004 0.0016 -0.0731 0.0722 -0.0478 -0.0908
11 0.0040 -0.0011 0.0030 0.0037 0.0707 -0.2315 0.1118 -0.0919
12 -0.0003 0.0016 -0.0004 -0.0016 -0.0484 0.1167 -0.1226 -0.0436
13 -0.0231 0.0007 -0.0020 -0.0002 -0.0140 0.0001 -0.0003 -0.0156
14 0.0002 -0.0009 0.0000 -0.0004 0.0275 0.0001 -0.0029 -0.0287
15 0.0016 0.0011 -0.0009 -0.0009 -0.0181 -0.0010 0.0013 -0.0130
16 0.0130 -0.0005 -0.0007 -0.0001 -0.0055 -0.0002 0.0003 0.0000
17 0.0162 -0.0002 0.0002 0.0005 -0.0012 0.0011 -0.0005 -0.0010
18 -0.0912 0.0009 0.0015 0.0009 0.0023 -0.0006 0.0006 -0.0001
19 0.0317 -0.0005 -0.0008 -0.0007 0.0002 -0.0002 0.0002 0.0001
20 0.0034 -0.0007 0.0002 -0.0003 -0.0003 -0.0000 -0.0001 0.0001
21 0.0029 -0.0006 -0.0005 -0.0002 0.0000 0.0001 0.0001 -0.0002
22 0.0068 -0.0144 0.0170 0.0136 -0.0017 -0.0007 -0.0007 -0.0034
23 -0.0040 -0.0006 0.0085 0.0044 -0.0015 0.0004 -0.0000 0.0008
24 -0.0038 0.0066 -0.0040 -0.0046 0.0003 0.0003 0.0004 -0.0003
25 -0.0040 0.0054 -0.0132 -0.0111 0.0015 0.0006 0.0008 0.0018
26 0.0003 -0.0021 -0.0102 -0.0009 0.0002 -0.0011 0.0001 0.0006
27 0.0037 -0.0067 0.0044 -0.0017 0.0001 0.0004 0.0004 0.0004
28 -0.0095 0.0050 -0.0084 -0.0055 0.0004 0.0003 0.0002 0.0007
29 -0.0040 -0.0016 0.0007 0.0006 0.0003 -0.0001 -0.0000 0.0001
30 0.0052 -0.0030 0.0043 0.0040 -0.0001 -0.0003 -0.0002 -0.0001
31 0.1211 0.0010 -0.0002 -0.0004 -0.0011 -0.0002 0.0002 0.0000
32 -0.2268 0.0011 -0.0021 -0.0011 0.0013 0.0002 -0.0000 0.0005
33 0.4515 -0.0008 -0.0003 -0.0005 -0.0011 -0.0000 0.0003 0.0004
34 -0.0008 0.0481 -0.0726 -0.0582 -0.0003 0.0001 0.0001 0.0007
35 -0.0003 -0.0726 0.3413 0.1683 0.0008 0.0001 -0.0016 0.0000
36 -0.0005 -0.0582 0.1683 0.1693 0.0000 -0.0009 -0.0004 -0.0002
37 -0.0011 -0.0003 0.0008 0.0000 0.0849 -0.0782 0.0485 0.0046
38 -0.0000 0.0001 0.0001 -0.0009 -0.0782 0.2456 -0.1255 0.0080
39 0.0003 0.0001 -0.0016 -0.0004 0.0485 -0.1255 0.1329 0.0058
40 0.0004 0.0007 0.0000 -0.0002 0.0046 0.0080 0.0058 0.1032
41 0.0000 -0.0005 0.0010 0.0010 -0.0097 -0.0184 -0.0099 0.1002
42 0.0000 -0.0005 0.0006 -0.0025 0.0084 0.0129 0.0077 0.0453
43 -0.0001 -0.0002 0.0003 -0.0004 0.0012 0.0001 -0.0003 -0.0063
44 0.0002 0.0004 -0.0004 -0.0003 -0.0002 0.0007 0.0001 0.0010
45 0.0002 -0.0003 0.0004 0.0002 -0.0005 -0.0003 0.0000 0.0007
46 0.0001 -0.0004 0.0006 0.0002 0.0013 0.0004 -0.0003 0.0017
47 -0.0013 0.0004 -0.0003 -0.0000 0.0001 -0.0001 -0.0004 0.0000
48 0.0016 -0.0002 -0.0001 0.0000 0.0004 -0.0002 0.0003 0.0002
49 0.0019 -0.0007 0.0009 0.0007 -0.0003 0.0009 -0.0009 -0.0004
50 0.0043 -0.0003 0.0019 0.0009 -0.0000 -0.0010 0.0008 0.0001
51 -0.0055 0.0003 0.0002 0.0005 -0.0001 -0.0010 0.0009 0.0001
52 -0.1533 -0.0002 0.0001 -0.0001 -0.0005 -0.0001 0.0001 0.0001
53 0.0768 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000
54 -0.3113 -0.0001 0.0002 0.0002 0.0002 -0.0000 -0.0000 0.0000
55 0.0206 0.0003 -0.0003 -0.0001 0.0001 -0.0001 0.0000 0.0004
56 0.1302 -0.0001 0.0001 0.0000 0.0002 -0.0001 0.0001 0.0000
57 -0.0542 0.0001 -0.0003 -0.0002 -0.0002 0.0001 0.0000 -0.0000
41 42 43 44 45 46 47 48
1 0.0008 0.0016 -0.0000 -0.0002 0.0003 0.0008 -0.0000 0.0002
2 0.0011 0.0033 0.0004 -0.0000 -0.0002 -0.0013 0.0002 0.0000
3 0.0008 0.0016 0.0006 0.0002 -0.0003 0.0017 -0.0002 0.0001
4 0.0012 -0.0168 0.0008 -0.0003 0.0005 -0.0064 0.0001 -0.0003
5 -0.0062 -0.0299 -0.0031 0.0003 0.0012 -0.0002 0.0006 -0.0006
6 -0.0016 -0.0068 -0.0017 0.0002 0.0001 -0.0049 0.0002 0.0004
7 -0.0004 0.0047 0.0007 0.0001 -0.0006 0.0008 0.0003 0.0002
8 0.0017 -0.0024 0.0017 0.0001 -0.0000 0.0014 0.0003 0.0004
9 -0.0014 -0.0071 0.0003 0.0003 0.0003 0.0020 0.0001 0.0003
10 -0.0943 -0.0441 -0.0174 -0.0006 0.0002 -0.0134 -0.0007 0.0012
11 -0.2423 -0.0853 -0.0286 0.0023 0.0020 0.0043 -0.0002 -0.0004
12 -0.0899 -0.0953 -0.0108 0.0010 0.0006 0.0333 -0.0001 0.0002
13 -0.0004 0.0009 -0.0809 -0.0861 -0.0321 -0.0642 0.0076 0.0657
14 0.0027 0.0041 -0.0861 -0.2519 -0.0804 0.0064 -0.0536 -0.0302
15 0.0017 0.0012 -0.0306 -0.0783 -0.0798 0.0666 -0.0311 -0.2933
16 -0.0009 -0.0006 0.0027 -0.0061 0.0057 0.0027 -0.0055 0.0028
17 0.0000 -0.0006 0.0140 -0.0269 0.0210 -0.0010 0.0006 0.0005
18 0.0005 -0.0000 0.0033 -0.0054 0.0043 -0.0140 0.0268 -0.0193
19 0.0001 0.0001 0.0002 -0.0005 0.0008 -0.0014 0.0026 -0.0014
20 -0.0001 -0.0000 -0.0007 0.0011 -0.0003 0.0024 -0.0032 0.0027
21 -0.0002 -0.0001 0.0004 0.0001 0.0010 -0.0012 0.0028 -0.0004
22 0.0025 -0.0030 -0.0028 0.0038 -0.0043 0.0001 -0.0008 0.0008
23 -0.0010 0.0001 0.0001 0.0002 0.0008 -0.0011 0.0014 -0.0007
24 0.0003 0.0016 -0.0022 0.0041 -0.0031 0.0003 0.0017 -0.0009
25 0.0016 0.0017 0.0011 -0.0016 0.0016 0.0002 -0.0006 0.0000
26 -0.0040 0.0009 0.0001 -0.0004 0.0002 -0.0002 -0.0006 0.0005
27 0.0015 -0.0002 0.0003 -0.0003 0.0003 -0.0002 -0.0003 0.0002
28 -0.0007 0.0008 0.0002 0.0003 0.0002 -0.0002 0.0003 -0.0006
29 0.0004 -0.0003 0.0005 -0.0006 0.0008 0.0001 0.0000 0.0006
30 0.0003 -0.0010 0.0009 -0.0013 0.0018 0.0001 -0.0007 0.0009
31 0.0001 0.0000 0.0018 -0.0015 0.0015 0.0013 -0.0012 0.0005
32 -0.0001 0.0001 0.0009 0.0020 -0.0006 -0.0002 0.0007 -0.0004
33 0.0000 0.0000 -0.0001 0.0002 0.0002 0.0001 -0.0013 0.0016
34 -0.0005 -0.0005 -0.0002 0.0004 -0.0003 -0.0004 0.0004 -0.0002
35 0.0010 0.0006 0.0003 -0.0004 0.0004 0.0006 -0.0003 -0.0001
36 0.0010 -0.0025 -0.0004 -0.0003 0.0002 0.0002 -0.0000 0.0000
37 -0.0097 0.0084 0.0012 -0.0002 -0.0005 0.0013 0.0001 0.0004
38 -0.0184 0.0129 0.0001 0.0007 -0.0003 0.0004 -0.0001 -0.0002
39 -0.0099 0.0077 -0.0003 0.0001 0.0000 -0.0003 -0.0004 0.0003
40 0.1002 0.0453 -0.0063 0.0010 0.0007 0.0017 0.0000 0.0002
41 0.2639 0.0964 0.0008 0.0006 0.0005 -0.0006 0.0002 0.0002
42 0.0964 0.0998 0.0011 -0.0003 0.0009 -0.0003 0.0005 0.0004
43 0.0008 0.0011 0.0960 0.0912 0.0373 0.0029 0.0080 0.0020
44 0.0006 -0.0003 0.0912 0.2751 0.0819 0.0000 -0.0022 -0.0014
45 0.0005 0.0009 0.0373 0.0819 0.0830 -0.0117 -0.0268 -0.0095
46 -0.0006 -0.0003 0.0029 0.0000 -0.0117 0.0740 -0.0107 -0.0710
47 0.0002 0.0005 0.0080 -0.0022 -0.0268 -0.0107 0.0560 0.0292
48 0.0002 0.0004 0.0020 -0.0014 -0.0095 -0.0710 0.0292 0.3193
49 -0.0003 -0.0009 0.0004 0.0001 0.0004 0.0000 0.0003 -0.0001
50 0.0009 0.0008 0.0002 -0.0011 -0.0000 0.0003 -0.0000 0.0006
51 0.0007 0.0009 -0.0002 -0.0007 -0.0007 -0.0001 0.0004 0.0001
52 0.0001 0.0000 0.0002 0.0001 0.0001 0.0002 -0.0003 -0.0002
53 -0.0002 -0.0000 -0.0001 0.0003 0.0001 -0.0001 -0.0001 -0.0000
54 0.0002 0.0000 0.0001 0.0001 -0.0001 0.0001 -0.0000 0.0002
55 0.0001 0.0000 -0.0004 0.0015 0.0002 -0.0001 0.0000 -0.0006
56 0.0003 0.0001 -0.0001 -0.0003 -0.0010 -0.0005 0.0004 -0.0002
57 -0.0002 0.0000 0.0002 -0.0004 0.0006 -0.0004 -0.0006 -0.0007
49 50 51 52 53 54 55 56
1 0.0008 -0.0007 -0.0010 0.0003 -0.0003 0.0000 -0.0001 0.0002
2 0.0042 -0.0065 -0.0056 -0.0003 -0.0001 0.0001 0.0006 -0.0001
3 -0.0034 0.0029 0.0031 0.0002 0.0000 -0.0003 -0.0005 -0.0000
4 0.0005 -0.0001 -0.0001 0.0002 0.0001 -0.0000 -0.0000 0.0001
5 -0.0113 0.0125 0.0124 0.0002 0.0002 -0.0003 -0.0006 0.0000
6 0.0012 -0.0023 -0.0020 -0.0008 0.0003 -0.0000 0.0010 -0.0003
7 -0.0007 0.0005 0.0006 0.0000 -0.0001 -0.0000 0.0001 -0.0001
8 0.0060 -0.0067 -0.0064 -0.0001 -0.0001 -0.0000 -0.0000 -0.0001
9 0.0026 -0.0025 -0.0026 0.0002 -0.0001 -0.0000 -0.0003 0.0000
10 0.0083 -0.0083 -0.0081 0.0000 0.0001 0.0008 0.0002 -0.0000
11 -0.0012 0.0010 0.0010 0.0013 0.0001 -0.0008 0.0003 -0.0007
12 -0.0003 0.0004 -0.0000 -0.0009 0.0004 0.0007 -0.0000 0.0001
13 -0.0067 0.0045 0.0056 -0.0063 0.0024 0.0016 0.0013 0.0031
14 -0.0042 0.0031 0.0036 -0.0018 -0.0002 0.0003 -0.0022 0.0024
15 0.0035 -0.0037 -0.0022 0.0020 -0.0002 0.0002 0.0004 0.0008
16 0.0112 0.0014 -0.0034 -0.0188 0.0034 0.0098 -0.0142 0.0019
17 0.0046 -0.0093 -0.0064 0.0098 -0.0019 -0.0064 -0.0344 0.0001
18 -0.0064 0.0020 0.0024 -0.0309 -0.0017 0.0071 0.0088 -0.0055
19 -0.0024 -0.0003 0.0004 0.0022 -0.0014 0.0010 -0.0015 0.0017
20 -0.0000 -0.0008 -0.0011 0.0005 0.0006 -0.0004 -0.0003 -0.0001
21 0.0032 -0.0037 -0.0040 0.0003 0.0004 0.0013 0.0002 -0.0003
22 -0.0451 0.0014 0.0225 -0.0028 -0.0015 -0.0024 -0.0057 -0.0005
23 -0.0045 0.0274 0.0207 0.0008 0.0014 0.0001 0.0029 -0.0002
24 0.0152 0.0168 -0.0002 -0.0002 -0.0005 0.0004 0.0034 0.0005
25 0.0017 0.0179 0.0118 0.0004 -0.0005 0.0011 -0.0014 -0.0002
26 -0.0001 -0.0021 -0.0057 -0.0003 -0.0010 0.0004 -0.0024 0.0003
27 0.0021 -0.0130 -0.0020 0.0003 0.0002 -0.0004 -0.0007 0.0001
28 -0.3236 -0.1919 0.0226 0.0007 -0.0000 0.0007 0.0018 -0.0009
29 -0.1661 -0.1634 -0.0068 0.0003 -0.0025 -0.0015 0.0000 -0.0006
30 0.0377 0.0040 -0.0352 -0.0004 0.0009 0.0002 -0.0000 -0.0009
31 -0.0098 0.0097 0.0064 -0.1508 0.0258 -0.1791 -0.0882 -0.1159
32 0.0053 0.0031 0.0059 0.0400 -0.0607 0.1150 -0.0985 -0.3771
33 0.0019 0.0043 -0.0055 -0.1533 0.0768 -0.3113 0.0206 0.1302
34 -0.0007 -0.0003 0.0003 -0.0002 0.0001 -0.0001 0.0003 -0.0001
35 0.0009 0.0019 0.0002 0.0001 0.0001 0.0002 -0.0003 0.0001
36 0.0007 0.0009 0.0005 -0.0001 0.0000 0.0002 -0.0001 0.0000
37 -0.0003 -0.0000 -0.0001 -0.0005 0.0000 0.0002 0.0001 0.0002
38 0.0009 -0.0010 -0.0010 -0.0001 0.0000 -0.0000 -0.0001 -0.0001
39 -0.0009 0.0008 0.0009 0.0001 -0.0000 -0.0000 0.0000 0.0001
40 -0.0004 0.0001 0.0001 0.0001 0.0000 0.0000 0.0004 0.0000
41 -0.0003 0.0009 0.0007 0.0001 -0.0002 0.0002 0.0001 0.0003
42 -0.0009 0.0008 0.0009 0.0000 -0.0000 0.0000 0.0000 0.0001
43 0.0004 0.0002 -0.0002 0.0002 -0.0001 0.0001 -0.0004 -0.0001
44 0.0001 -0.0011 -0.0007 0.0001 0.0003 0.0001 0.0015 -0.0003
45 0.0004 -0.0000 -0.0007 0.0001 0.0001 -0.0001 0.0002 -0.0010
46 0.0000 0.0003 -0.0001 0.0002 -0.0001 0.0001 -0.0001 -0.0005
47 0.0003 -0.0000 0.0004 -0.0003 -0.0001 -0.0000 0.0000 0.0004
48 -0.0001 0.0006 0.0001 -0.0002 -0.0000 0.0002 -0.0006 -0.0002
49 0.3691 0.1661 -0.0570 -0.0000 -0.0011 -0.0013 -0.0009 0.0001
50 0.1661 0.1389 -0.0105 -0.0010 0.0028 0.0010 -0.0005 -0.0001
51 -0.0570 -0.0105 0.0455 0.0001 -0.0021 -0.0021 -0.0011 0.0018
52 -0.0000 -0.0010 0.0001 0.1677 -0.0468 0.1727 0.0074 -0.0029
53 -0.0011 0.0028 -0.0021 -0.0468 0.0707 -0.1058 0.0200 -0.0095
54 -0.0013 0.0010 -0.0021 0.1727 -0.1058 0.3146 -0.0051 -0.0023
55 -0.0009 -0.0005 -0.0011 0.0074 0.0200 -0.0051 0.1009 0.1139
56 0.0001 -0.0001 0.0018 -0.0029 -0.0095 -0.0023 0.1139 0.3854
57 0.0009 0.0019 0.0032 0.0108 0.0316 -0.0104 -0.0262 -0.1235
57
1 -0.0001
2 0.0002
3 -0.0001
4 0.0002
5 0.0001
6 0.0005
7 -0.0001
8 -0.0000
9 -0.0002
10 -0.0001
11 0.0002
12 -0.0009
13 -0.0023
14 0.0002
15 0.0018
16 0.0075
17 0.0039
18 -0.0059
19 0.0016
20 0.0006
21 -0.0000
22 0.0002
23 -0.0015
24 -0.0019
25 -0.0019
26 -0.0008
27 0.0008
28 -0.0036
29 -0.0017
30 -0.0006
31 0.0134
32 0.0904
33 -0.0542
34 0.0001
35 -0.0003
36 -0.0002
37 -0.0002
38 0.0001
39 0.0000
40 -0.0000
41 -0.0002
42 0.0000
43 0.0002
44 -0.0004
45 0.0006
46 -0.0004
47 -0.0006
48 -0.0007
49 0.0009
50 0.0019
51 0.0032
52 0.0108
53 0.0316
54 -0.0104
55 -0.0262
56 -0.1235
57 0.0683
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.4788 [ -2.3000]
d_dipole_x/ = 0.1071 [ 0.5142]
d_dipole_x/ = 0.1770 [ 0.8500]
d_dipole_x/ = 0.3862 [ 1.8551]
d_dipole_x/ = -0.2285 [ -1.0975]
d_dipole_x/ = -0.4377 [ -2.1023]
d_dipole_x/ = -0.4313 [ -2.0717]
d_dipole_x/ = 0.2188 [ 1.0510]
d_dipole_x/ = 0.2066 [ 0.9922]
d_dipole_x/ = -0.0381 [ -0.1829]
d_dipole_x/ = 0.0431 [ 0.2071]
d_dipole_x/ = 0.0829 [ 0.3980]
d_dipole_x/ = 0.1137 [ 0.5459]
d_dipole_x/ = -0.0042 [ -0.0204]
d_dipole_x/ = 0.0069 [ 0.0332]
d_dipole_x/ = 0.5079 [ 2.4397]
d_dipole_x/ = 0.0432 [ 0.2075]
d_dipole_x/ = 0.0521 [ 0.2502]
d_dipole_x/ = -0.0119 [ -0.0573]
d_dipole_x/ = -0.0162 [ -0.0779]
d_dipole_x/ = 0.0583 [ 0.2799]
d_dipole_x/ = 1.5793 [ 7.5858]
d_dipole_x/ = -0.0463 [ -0.2225]
d_dipole_x/ = -0.6336 [ -3.0431]
d_dipole_x/ = -1.1478 [ -5.5130]
d_dipole_x/ = -0.1761 [ -0.8460]
d_dipole_x/ = 0.2609 [ 1.2533]
d_dipole_x/ = -0.9108 [ -4.3746]
d_dipole_x/ = 0.3018 [ 1.4498]
d_dipole_x/ = 0.4450 [ 2.1375]
d_dipole_x/ = -0.7349 [ -3.5297]
d_dipole_x/ = 0.0003 [ 0.0017]
d_dipole_x/ = -0.0156 [ -0.0750]
d_dipole_x/ = 0.4727 [ 2.2704]
d_dipole_x/ = -0.2051 [ -0.9851]
d_dipole_x/ = -0.1779 [ -0.8544]
d_dipole_x/ = 0.0362 [ 0.1741]
d_dipole_x/ = 0.0472 [ 0.2266]
d_dipole_x/ = 0.0054 [ 0.0261]
d_dipole_x/ = 0.0326 [ 0.1564]
d_dipole_x/ = -0.0696 [ -0.3343]
d_dipole_x/ = 0.0394 [ 0.1891]
d_dipole_x/ = -0.0085 [ -0.0409]
d_dipole_x/ = -0.0512 [ -0.2459]
d_dipole_x/ = -0.0452 [ -0.2171]
d_dipole_x/ = -0.0046 [ -0.0220]
d_dipole_x/ = 0.0388 [ 0.1865]
d_dipole_x/ = 0.0449 [ 0.2158]
d_dipole_x/ = 0.4282 [ 2.0568]
d_dipole_x/ = 0.1272 [ 0.6108]
d_dipole_x/ = 0.0059 [ 0.0283]
d_dipole_x/ = 0.1641 [ 0.7883]
d_dipole_x/ = -0.0603 [ -0.2897]
d_dipole_x/ = -0.0297 [ -0.1426]
d_dipole_x/ = 0.2061 [ 0.9898]
d_dipole_x/ = -0.0419 [ -0.2012]
d_dipole_x/ = -0.0589 [ -0.2831]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0345 [ -0.1658]
d_dipole_y/ = -1.2396 [ -5.9541]
d_dipole_y/ = 0.3272 [ 1.5715]
d_dipole_y/ = -0.0582 [ -0.2797]
d_dipole_y/ = 2.0140 [ 9.6736]
d_dipole_y/ = 0.0135 [ 0.0651]
d_dipole_y/ = 0.0723 [ 0.3474]
d_dipole_y/ = -1.0792 [ -5.1838]
d_dipole_y/ = -0.3039 [ -1.4596]
d_dipole_y/ = 0.0089 [ 0.0430]
d_dipole_y/ = 0.0070 [ 0.0338]
d_dipole_y/ = 0.0336 [ 0.1616]
d_dipole_y/ = -0.1288 [ -0.6187]
d_dipole_y/ = 0.1308 [ 0.6281]
d_dipole_y/ = -0.0742 [ -0.3562]
d_dipole_y/ = 0.0308 [ 0.1479]
d_dipole_y/ = -0.0449 [ -0.2155]
d_dipole_y/ = 0.0062 [ 0.0296]
d_dipole_y/ = -0.0361 [ -0.1733]
d_dipole_y/ = 0.0365 [ 0.1754]
d_dipole_y/ = 0.0000 [ 0.0002]
d_dipole_y/ = 0.0043 [ 0.0205]
d_dipole_y/ = 1.0691 [ 5.1353]
d_dipole_y/ = 0.4139 [ 1.9881]
d_dipole_y/ = -0.0071 [ -0.0342]
d_dipole_y/ = -0.7389 [ -3.5492]
d_dipole_y/ = -0.1496 [ -0.7186]
d_dipole_y/ = 0.1361 [ 0.6538]
d_dipole_y/ = -0.7558 [ -3.6301]
d_dipole_y/ = -0.3143 [ -1.5096]
d_dipole_y/ = 0.0177 [ 0.0851]
d_dipole_y/ = -0.4612 [ -2.2153]
d_dipole_y/ = -0.1062 [ -0.5103]
d_dipole_y/ = -0.1396 [ -0.6707]
d_dipole_y/ = 0.5733 [ 2.7537]
d_dipole_y/ = 0.1643 [ 0.7890]
d_dipole_y/ = 0.0409 [ 0.1965]
d_dipole_y/ = -0.0200 [ -0.0962]
d_dipole_y/ = 0.0370 [ 0.1778]
d_dipole_y/ = -0.0400 [ -0.1923]
d_dipole_y/ = 0.0106 [ 0.0510]
d_dipole_y/ = -0.0365 [ -0.1755]
d_dipole_y/ = -0.0265 [ -0.1274]
d_dipole_y/ = -0.0609 [ -0.2925]
d_dipole_y/ = -0.0128 [ -0.0615]
d_dipole_y/ = 0.0287 [ 0.1377]
d_dipole_y/ = 0.0419 [ 0.2011]
d_dipole_y/ = -0.0027 [ -0.0129]
d_dipole_y/ = 0.1358 [ 0.6523]
d_dipole_y/ = 0.4073 [ 1.9566]
d_dipole_y/ = 0.0392 [ 0.1884]
d_dipole_y/ = -0.0210 [ -0.1011]
d_dipole_y/ = 0.2120 [ 1.0181]
d_dipole_y/ = 0.0485 [ 0.2329]
d_dipole_y/ = 0.0072 [ 0.0348]
d_dipole_y/ = 0.0802 [ 0.3854]
d_dipole_y/ = -0.0190 [ -0.0915]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.1379 [ 0.6622]
d_dipole_z/ = 0.1236 [ 0.5936]
d_dipole_z/ = -0.6192 [ -2.9739]
d_dipole_z/ = -0.2432 [ -1.1680]
d_dipole_z/ = 0.0601 [ 0.2885]
d_dipole_z/ = 1.0800 [ 5.1874]
d_dipole_z/ = 0.0814 [ 0.3912]
d_dipole_z/ = -0.2215 [ -1.0639]
d_dipole_z/ = -0.6872 [ -3.3008]
d_dipole_z/ = 0.1177 [ 0.5654]
d_dipole_z/ = -0.0251 [ -0.1207]
d_dipole_z/ = -0.1380 [ -0.6630]
d_dipole_z/ = -0.0587 [ -0.2821]
d_dipole_z/ = -0.0031 [ -0.0150]
d_dipole_z/ = 0.0522 [ 0.2509]
d_dipole_z/ = -0.0204 [ -0.0978]
d_dipole_z/ = 0.0038 [ 0.0183]
d_dipole_z/ = 0.0920 [ 0.4420]
d_dipole_z/ = 0.0161 [ 0.0775]
d_dipole_z/ = 0.0076 [ 0.0366]
d_dipole_z/ = -0.0299 [ -0.1436]
d_dipole_z/ = -0.6281 [ -3.0171]
d_dipole_z/ = 0.2922 [ 1.4034]
d_dipole_z/ = 0.6674 [ 3.2055]
d_dipole_z/ = 0.3336 [ 1.6021]
d_dipole_z/ = -0.0209 [ -0.1005]
d_dipole_z/ = -0.4860 [ -2.3343]
d_dipole_z/ = 0.2786 [ 1.3384]
d_dipole_z/ = -0.3028 [ -1.4545]
d_dipole_z/ = -0.6038 [ -2.9000]
d_dipole_z/ = 0.0709 [ 0.3407]
d_dipole_z/ = -0.1131 [ -0.5432]
d_dipole_z/ = -0.3408 [ -1.6367]
d_dipole_z/ = -0.1213 [ -0.5825]
d_dipole_z/ = 0.1203 [ 0.5779]
d_dipole_z/ = 0.3408 [ 1.6368]
d_dipole_z/ = -0.0139 [ -0.0669]
d_dipole_z/ = 0.0516 [ 0.2477]
d_dipole_z/ = 0.0371 [ 0.1782]
d_dipole_z/ = 0.0077 [ 0.0369]
d_dipole_z/ = -0.0411 [ -0.1975]
d_dipole_z/ = 0.0259 [ 0.1244]
d_dipole_z/ = -0.0272 [ -0.1308]
d_dipole_z/ = -0.0224 [ -0.1076]
d_dipole_z/ = 0.0474 [ 0.2276]
d_dipole_z/ = 0.0735 [ 0.3529]
d_dipole_z/ = -0.0319 [ -0.1531]
d_dipole_z/ = -0.0677 [ -0.3252]
d_dipole_z/ = -0.0236 [ -0.1133]
d_dipole_z/ = 0.0961 [ 0.4616]
d_dipole_z/ = 0.3450 [ 1.6570]
d_dipole_z/ = -0.0045 [ -0.0218]
d_dipole_z/ = 0.0270 [ 0.1296]
d_dipole_z/ = 0.1186 [ 0.5698]
d_dipole_z/ = -0.0421 [ -0.2022]
d_dipole_z/ = 0.0269 [ 0.1292]
d_dipole_z/ = 0.2198 [ 1.0556]
triangle hessian written to
/people/bylaska/Projects/SNWC/tntjob_48786/dft-m06-2x-C5H9N1O4-48786.hess
derivative dipole written to
/people/bylaska/Projects/SNWC/tntjob_48786/dft-m06-2x-C5H9N1O4-48786.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Projects/SNWC/tntjob_48786/dft-m06-2x-C5H9N1O4-48786.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -3.2456745D+00 2.5666167D-01 2.7583646D+00 1.5994910D+01
C 2 -2.8722355D+00 2.3616233D+00 1.4106146D+00 1.2000000D+01
O 3 -3.1126053D+00 4.4116047D+00 2.3405199D+00 1.5994910D+01
C 4 -2.0386675D+00 1.9970782D+00 -1.3147072D+00 1.2000000D+01
C 5 8.5022765D-01 1.9013896D+00 -1.4996668D+00 1.2000000D+01
C 6 2.1352350D+00 -1.9232019D-01 4.9819460D-02 1.2000000D+01
H 7 1.6568710D+00 5.2001052D-02 2.0415997D+00 1.0078250D+00
C 8 1.0804602D+00 -2.7639792D+00 -7.4894040D-01 1.2000000D+01
O 9 -9.9520726D-01 -3.4858158D+00 -1.3947513D-01 1.5994910D+01
O 10 2.5761727D+00 -4.1147173D+00 -2.2206424D+00 1.5994910D+01
N 11 4.8609642D+00 -1.4645217D-01 -4.1268501D-01 1.4003070D+01
H 12 -2.7970543D+00 -1.2396623D+00 1.7779931D+00 1.0078250D+00
H 13 -2.7049887D+00 3.6292865D+00 -2.3678119D+00 1.0078250D+00
H 14 -2.8789509D+00 3.0078202D-01 -2.1180248D+00 1.0078250D+00
H 15 1.6083831D+00 3.7016674D+00 -8.3700584D-01 1.0078250D+00
H 16 1.4008210D+00 1.6834812D+00 -3.4769088D+00 1.0078250D+00
H 17 4.1513149D+00 -3.1564914D+00 -2.3613035D+00 1.0078250D+00
H 18 5.8514673D+00 -6.4022011D-01 1.1467617D+00 1.0078250D+00
H 19 5.4466720D+00 1.5944584D+00 -9.4172329D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.46905D+00
2 -3.37735D+00 4.10230D+01
3 -7.83002D+00 3.96435D+00 2.39657D+01
4 -5.28389D+00 -2.67341D+00 3.46648D+00 2.40688D+01
5 -1.25119D+00 -1.51613D+01 4.59863D+00 -3.66252D+00 7.95967D+01
6 3.34166D+00 9.15102D+00 -1.50128D+01 -9.66302D+00 1.45040D+01 5.25507D+01
7 1.10805D+00 -5.24214D-01 -3.39909D-01 -6.97000D+00 5.64590D+00 3.36304D+00 3.17187D+00
8 2.73148D-01 -6.95669D+00 -3.78035D-01 5.21323D+00 -4.63983D+01 -1.95972D+01 -4.93820D+00 4.77195D+01
9 -3.73480D-01 1.05746D+00 2.29116D+00 3.18669D+00 -1.93388D+01 -1.80752D+01 -3.38539D+00 1.82900D+01 1.49729D+01
10 1.13728D+00 -3.60089D-01 7.83896D-01 -8.10446D+00 2.35210D-01 1.60605D+00 1.40451D+00 4.32665D-01 7.09164D-01 3.81570D+01
11 -8.72857D-01 -3.80643D-01 2.42509D+00 -9.10118D-02 -6.78317D+00 -2.47393D-01 1.10090D+00 -1.27255D+00 -3.29765D+00 1.19072D+00
12 7.68378D-01 6.74991D-01 -1.58973D+00 1.93495D+00 -4.84920D-01 -1.50725D+01 8.33742D-01 -1.44778D+00 -1.36071D+00 3.27247D+00
13 5.02201D-02 1.86383D-01 -1.99267D-01 -1.41417D+00 3.59329D-01 1.48457D+00 1.12441D-01 -2.90886D-01 -3.09996D-01 -1.53824D+01
14 6.22823D-02 4.04654D-02 8.34161D-02 3.96139D-01 -3.13591D-01 -9.91758D-02 -1.01750D-01 6.67666D-03 -1.12554D-01 6.70152D-02
15 -3.29093D-01 1.24334D-01 -2.20945D-01 3.23955D+00 -2.73804D-03 3.50260D-01 -2.63156D-01 -1.81973D-01 -3.34389D-01 9.76558D-01
16 -6.80436D-02 -2.38973D-02 2.37187D-02 -5.86097D-02 1.26851D-01 -7.31412D-02 2.79638D-02 -1.40061D-02 1.68550D-02 -1.26662D+00
17 -1.00949D-02 3.94846D-02 2.12830D-02 4.07883D-02 -8.15373D-02 -1.52107D-01 1.26948D-02 6.21660D-02 5.37768D-02 3.65264D-01
18 -1.75228D-01 8.15781D-02 -1.53977D-01 1.24105D-01 -3.84783D-01 4.15975D-01 -5.68232D-03 3.95385D-02 -1.00351D-01 -6.23671D-02
19 -1.63016D-01 -3.78563D-01 4.49085D-01 -3.57765D-01 1.21196D+00 -3.30149D-01 5.69237D-02 -3.40156D-01 -3.08343D-02 3.21506D-01
20 7.49001D-02 -9.05589D-02 9.09454D-03 4.13455D-01 1.66662D-01 3.89437D-02 -1.06339D-01 -1.26953D-01 -9.64362D-02 -2.04570D-01
21 4.81555D-01 -1.59309D-01 1.16783D-01 -3.02592D-01 3.93031D-01 -2.84263D-02 -1.63624D-02 -2.11723D-02 1.70623D-04 1.03315D-01
22 1.90659D-01 -1.21191D+00 -2.12887D-02 1.74768D-01 1.23103D+00 -5.24697D-01 -4.09544D-02 -5.27294D-01 -3.65215D-02 1.08072D-01
23 -6.06083D-02 -4.84999D-01 -5.67789D-02 2.05304D-01 1.17432D-01 -4.03198D-01 -6.41386D-02 -3.84613D-02 1.13574D-01 6.56157D-02
24 -9.30886D-02 3.35042D-01 -3.57471D-02 -2.49431D-02 -5.29824D-01 1.11434D-01 -3.02868D-03 2.01376D-01 3.76523D-02 -1.21706D-01
25 -9.89203D-02 1.18977D+00 1.93596D-01 -1.73238D-01 -9.45765D-01 5.31242D-01 3.13072D-02 4.36318D-01 -1.08646D-02 -1.97818D-01
26 4.20861D-01 -3.69724D-01 -3.51440D-01 1.12698D-02 3.16693D-01 -5.19378D-02 5.62310D-03 -1.23953D-01 -2.80348D-02 3.32172D-02
27 3.14796D-01 -9.13660D-01 5.69774D-02 2.07056D-01 7.35484D-01 -5.67213D-01 -4.42977D-02 -3.05510D-01 6.58453D-02 -9.18347D-02
28 -7.12878D-02 4.61837D-01 2.25356D-02 -5.93368D-02 -4.31545D-01 1.93448D-01 6.58336D-03 2.02041D-01 1.23888D-02 -6.89186D-02
29 4.64438D-02 -2.10064D-02 2.60042D-02 -4.88726D-02 1.17251D-01 4.81747D-02 2.49239D-02 -4.91631D-02 -3.09191D-02 -4.22504D-03
30 3.55831D-02 -2.20227D-01 1.49782D-03 1.02436D-03 2.80570D-01 -8.19599D-02 8.14916D-03 -1.15853D-01 -1.38628D-02 6.52931D-02
31 -9.07627D-02 7.02971D-02 3.34372D-02 7.93442D-02 -1.56527D-01 -1.13493D-01 -1.50028D-02 9.29813D-02 6.57697D-02 1.97304D-02
32 1.39995D-02 1.39866D-01 -2.70474D-02 -8.76074D-02 -1.14822D-01 2.16042D-01 1.97884D-02 3.85918D-02 -3.87842D-02 4.79646D-02
33 8.94393D-02 -6.37015D-02 1.07120D-01 -3.76637D-02 1.31304D-01 -2.04035D-01 8.64072D-03 3.87326D-03 6.33373D-02 -1.03765D-01
34 -1.15540D+01 2.11962D+01 1.68959D+01 -6.91054D-01 5.75647D-01 -3.27721D+00 1.32618D+00 -1.80757D+00 7.06106D-01 -4.03875D-01
35 1.87337D+01 -7.46058D+01 -4.05615D+01 1.45872D+00 -1.40664D+01 -3.88598D+00 -9.88074D-02 1.09556D+00 1.13448D+00 -1.06121D-01
36 1.73962D+01 -4.95201D+01 -4.57343D+01 -3.34258D+00 2.86196D+00 6.49333D+00 8.32392D-01 3.18427D+00 -3.50768D-01 4.61817D-01
37 -1.36578D-01 -1.53916D-01 8.61286D-01 7.84640D-01 -2.51110D+00 1.47385D+00 -9.39210D-02 -1.47327D-01 -7.25682D-02 -2.10178D+01
38 2.08675D-01 1.43129D-01 3.24906D-02 -9.24139D-01 6.68925D-01 -7.77220D-02 8.20306D-02 6.72054D-02 -5.58421D-01 2.07751D+01
39 8.47140D-01 2.45720D-01 -1.64124D+00 -3.30798D+00 8.30803D+00 -5.14207D+00 3.21425D-01 -3.31046D-01 9.24566D-01 -1.37583D+01
40 -6.38676D-02 1.33228D-01 -1.13713D-01 1.28274D+00 2.44691D+00 3.65774D-01 -3.49117D-01 3.71335D-01 1.05670D+00 -2.61099D+01
41 1.99448D-01 2.68264D-01 1.94596D-01 3.32631D-01 -1.77121D+00 -4.58601D-01 -9.35967D-02 4.33670D-01 -3.43098D-01 -2.71132D+01
42 3.97225D-01 8.09482D-01 3.91387D-01 -4.84268D+00 -8.59789D+00 -1.96503D+00 1.17445D+00 -5.94237D-01 -1.76028D+00 -1.26678D+01
43 -5.08950D-03 9.32117D-02 1.45381D-01 2.30150D-01 -8.89961D-01 -5.01609D-01 1.63727D-01 4.26423D-01 7.08141D-02 -5.01360D+00
44 -4.07618D-02 -5.69788D-03 6.11048D-02 -8.74388D-02 9.04938D-02 7.16867D-02 2.00418D-02 2.93426D-02 6.56632D-02 -1.84673D-01
45 8.03234D-02 -6.20481D-02 -6.62820D-02 1.44528D-01 3.56706D-01 4.27080D-02 -1.41482D-01 -8.89739D-03 7.10246D-02 5.54183D-02
46 2.03086D-01 -3.24952D-01 4.23412D-01 -1.82670D+00 -5.05693D-02 -1.41254D+00 2.05779D-01 3.37720D-01 4.92298D-01 -3.85117D+00
47 -3.38434D-03 4.96333D-02 -3.94289D-02 1.73068D-02 1.65759D-01 5.88658D-02 7.03755D-02 6.98343D-02 1.74493D-02 -2.11662D-01
48 6.22081D-02 3.74286D-03 3.29368D-02 -9.31151D-02 -1.69967D-01 1.13081D-01 4.24825D-02 1.09375D-01 8.12088D-02 3.39671D-01
49 2.00551D-01 1.05073D+00 -8.37239D-01 1.34701D-01 -3.24759D+00 3.33469D-01 -1.73676D-01 1.48381D+00 6.52450D-01 2.37771D+00
50 -1.76898D-01 -1.62614D+00 7.29152D-01 -2.59240D-02 3.58990D+00 -6.61708D-01 1.32876D-01 -1.66734D+00 -6.28981D-01 -2.38641D+00
51 -2.49779D-01 -1.38885D+00 7.73096D-01 -2.02359D-02 3.57433D+00 -5.88953D-01 1.49722D-01 -1.59155D+00 -6.40301D-01 -2.31680D+00
52 7.40042D-02 -6.88237D-02 4.77435D-02 5.93528D-02 6.37589D-02 -2.35314D-01 6.98083D-03 -1.62791D-02 5.95666D-02 1.78180D-03
53 -7.02012D-02 -3.53982D-02 4.49638D-03 1.56074D-02 6.84105D-02 9.47145D-02 -1.92254D-02 -2.95689D-02 -3.68490D-02 2.80592D-02
54 2.85509D-04 1.93167D-02 -6.31150D-02 -5.39997D-03 -7.37402D-02 -4.19653D-03 -9.16581D-03 -9.34733D-04 -7.40640D-03 2.19104D-01
55 -1.25038D-02 1.52592D-01 -1.21624D-01 -8.07686D-03 -1.59924D-01 2.88104D-01 3.10879D-02 -1.75238D-03 -8.29974D-02 7.18807D-02
56 4.75337D-02 -1.39276D-02 -7.46320D-03 4.23908D-02 9.49469D-03 -9.98096D-02 -1.81657D-02 -3.33933D-02 1.04706D-02 -1.11686D-02
57 -1.52851D-02 6.17272D-02 -1.74814D-02 4.55713D-02 2.55663D-02 1.35582D-01 -1.69320D-02 -8.98835D-03 -4.99981D-02 -3.59919D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.48065D+01
12 -1.24855D+00 4.33141D+01
13 2.58417D-03 2.92321D-01 4.09226D+01
14 -6.54723D+00 4.76346D-02 3.04795D+00 4.51349D+01
15 5.95988D-02 -6.57591D+00 -1.65397D+00 4.35966D+00 4.78729D+01
16 1.90295D+00 -1.28593D+00 -7.46190D+00 2.93248D+00 -1.93062D+00 4.27426D+01
17 -1.76844D-02 -1.25353D-01 9.71177D-01 -1.07361D+01 3.07434D+00 7.16088D-01 3.91628D+01
18 -4.53322D-01 1.09346D-01 -1.06896D+00 3.79947D+00 -9.18928D+00 -4.45131D+00 1.69622D+00 5.01311D+01
19 -1.62380D-01 4.68800D-03 9.74726D-01 -5.79415D-01 -4.50714D+00 -1.71283D+01 1.25558D+00 1.43885D+01 7.45170D+01
20 2.58784D-01 -1.29648D-01 -1.23277D+00 8.23580D-01 7.46595D+00 1.16252D+00 -1.50939D+01 -1.01593D+01 -6.38060D+00 6.03730D+01
21 -4.48189D-02 7.85513D-02 2.68308D-01 2.71677D-02 -5.18337D+00 1.52269D+01 -9.95706D+00 -8.59872D+01 -5.80481D+01 3.51050D+01
22 1.79400D-01 1.42577D-01 1.14210D+00 1.04475D+00 8.89951D-01 -6.98641D+00 -8.86844D-01 -1.18843D+00 1.05690D+00 1.71018D+00
23 3.57806D-02 3.12163D-02 2.94690D-01 -2.87727D+00 7.75619D-02 -2.89190D+00 -1.26257D+01 -2.06426D+00 6.44373D-01 -1.29129D+00
24 -3.01578D-02 -1.39840D-01 9.37178D-01 1.42842D+00 8.59294D-01 -1.38829D+00 -2.38235D+00 -8.69799D+00 -2.74180D+00 -9.77811D+00
25 -4.61366D-02 -2.26504D-01 -5.71481D-01 4.11459D-02 -2.49221D-01 -1.02120D+00 -1.12582D+00 1.07462D+00 -2.42741D-01 1.05182D-01
26 -1.49404D-01 9.79088D-02 -6.30717D-02 2.49198D-01 -8.06033D-03 -2.33734D+00 7.97342D-02 4.63884D-01 -1.95978D-01 1.71761D-02
27 6.29937D-02 -1.06342D-02 -8.19549D-02 -2.12212D-01 -1.90677D-02 -1.72998D-02 -1.57435D-01 1.15825D+00 9.62277D-02 8.69638D-01
28 5.53774D-04 -6.55082D-02 2.72706D-02 -8.55582D-02 -6.59642D-03 3.51369D-02 9.29207D-02 6.00686D-01 3.81623D-01 5.55959D-02
29 1.95388D-02 1.22896D-02 -1.36802D-01 -1.12278D-02 -2.13493D-01 1.31479D+00 -1.27923D+00 -2.39896D+00 -7.17433D-01 -1.61143D+00
30 2.31063D-02 1.01179D-01 -2.70149D-01 -2.81995D-01 -4.00343D-01 1.15590D+00 -1.38127D+00 1.11571D-01 -1.72180D-01 -8.51958D-02
31 2.55139D-01 -1.48872D-01 -2.39777D+00 1.03726D-01 -1.07134D-02 -1.63931D+01 1.05281D+00 3.19776D+00 -5.44162D+00 -1.79642D-01
32 -1.98008D-01 1.95539D-01 2.11562D+00 -8.37589D-02 -3.19497D-01 -1.35519D+00 -6.33495D+00 1.29772D+00 8.18264D-01 3.30149D-01
33 3.12428D-01 -2.39427D-02 -1.78304D+00 1.17581D-02 1.24730D-01 1.00573D+00 1.25332D+00 -7.03496D+00 8.42538D+00 8.91776D-01
34 -3.25244D-01 4.72016D-01 2.00557D-01 -2.51475D-01 3.18272D-01 -1.54456D-01 -6.62405D-02 2.72660D-01 -4.85694D-01 -6.95620D-01
35 8.59239D-01 -1.15732D-01 -5.75090D-01 1.20638D-02 -2.65947D-01 -2.03007D-01 5.05141D-02 4.21178D-01 -8.02168D-01 1.92525D-01
36 1.06944D+00 -4.62180D-01 -4.74505D-02 -1.26537D-01 -2.61411D-01 -1.98574D-02 1.33891D-01 2.65536D-01 -7.02857D-01 -2.86722D-01
37 2.03280D+01 -1.39318D+01 -4.02609D+00 7.89409D+00 -5.19266D+00 -1.57385D+00 -3.44937D-01 6.49705D-01 1.68292D-01 -2.65025D-01
38 -6.65748D+01 3.35710D+01 2.61753D-02 2.79671D-02 -3.01322D-01 -6.48397D-02 3.09304D-01 -1.66191D-01 -1.59110D-01 -2.66549D-02
39 3.21623D+01 -3.52652D+01 -9.68502D-02 -8.25254D-01 3.74614D-01 8.00819D-02 -1.51350D-01 1.84787D-01 2.28320D-01 -9.35466D-02
40 -2.64384D+01 -1.25275D+01 -4.48807D+00 -8.26665D+00 -3.72585D+00 2.64982D-03 -2.96480D-01 -3.66255D-02 1.04964D-01 8.33370D-02
41 -6.96847D+01 -2.58488D+01 -1.20479D-01 7.69555D-01 4.87501D-01 -2.67962D-01 8.75452D-03 1.39165D-01 1.16369D-01 -5.54870D-02
42 -2.45361D+01 -2.74145D+01 2.67150D-01 1.16598D+00 3.43910D-01 -1.65395D-01 -1.86844D-01 -2.05866D-03 1.47638D-01 -6.01499D-03
43 -8.22581D+00 -3.11285D+00 -2.32565D+01 -2.47457D+01 -8.80088D+00 7.82634D-01 4.02726D+00 9.51305D-01 2.21961D-01 -7.17916D-01
44 6.72040D-01 2.88389D-01 -2.47711D+01 -7.24302D+01 -2.25033D+01 -1.76675D+00 -7.74587D+00 -1.54309D+00 -5.12978D-01 1.11800D+00
45 5.84418D-01 1.73528D-01 -9.22385D+00 -2.31151D+01 -2.29492D+01 1.63440D+00 6.04152D+00 1.22466D+00 8.32507D-01 -3.34788D-01
46 1.24168D+00 9.58219D+00 -1.84559D+01 1.83373D+00 1.91380D+01 7.86452D-01 -2.87545D-01 -4.01351D+00 -1.36333D+00 2.33462D+00
47 -6.65802D-02 -3.45677D-02 2.18865D+00 -1.54114D+01 -8.94485D+00 -1.58511D+00 1.65749D-01 7.69609D+00 2.56984D+00 -3.19515D+00
48 -1.01300D-01 4.56077D-02 1.88975D+01 -8.68419D+00 -8.43396D+01 8.05518D-01 1.34883D-01 -5.54462D+00 -1.36641D+00 2.64508D+00
49 -3.51170D-01 -9.38047D-02 -1.92745D+00 -1.20051D+00 1.01645D+00 3.22661D+00 1.31672D+00 -1.83824D+00 -2.36056D+00 -4.08860D-02
50 2.77063D-01 1.21803D-01 1.29354D+00 8.77060D-01 -1.05768D+00 3.90028D-01 -2.67414D+00 5.79032D-01 -3.01936D-01 -7.78470D-01
51 2.99665D-01 -2.43722D-03 1.61450D+00 1.04756D+00 -6.22013D-01 -9.75976D-01 -1.83506D+00 6.97913D-01 4.42931D-01 -1.09254D+00
52 3.76858D-01 -2.53052D-01 -1.80971D+00 -5.03461D-01 5.87480D-01 -5.39171D+00 2.81647D+00 -8.87202D+00 2.17351D+00 4.96708D-01
53 3.46748D-02 1.03018D-01 6.82237D-01 -6.88399D-02 -5.88542D-02 9.72463D-01 -5.50975D-01 -5.00818D-01 -1.42146D+00 5.88180D-01
54 -2.18506D-01 2.08035D-01 4.50108D-01 7.77026D-02 5.17653D-02 2.80750D+00 -1.84799D+00 2.03871D+00 1.01925D+00 -4.32895D-01
55 8.85989D-02 -1.20468D-02 3.72925D-01 -6.30767D-01 1.09132D-01 -4.07213D+00 -9.89882D+00 2.51632D+00 -1.49669D+00 -3.11394D-01
56 -2.02778D-01 1.84021D-02 8.90767D-01 6.95997D-01 2.39826D-01 5.49731D-01 3.87440D-02 -1.58035D+00 1.68740D+00 -6.80171D-02
57 6.05429D-02 -2.66628D-01 -6.53332D-01 5.09840D-02 5.27368D-01 2.14523D+00 1.12044D+00 -1.70618D+00 1.57930D+00 6.09834D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 3.18761D+02
22 9.90493D-01 7.73466D+01
23 -3.11784D-01 1.40883D+01 4.68912D+01
24 -3.18501D+00 -2.01104D+01 7.44306D+00 3.49065D+01
25 -7.21110D-02 -4.51724D+01 -1.53692D+01 1.04060D+01 4.51905D+01
26 1.86521D-01 -1.53983D+01 -1.38755D+01 3.12621D+00 1.36464D+01 1.16230D+01
27 5.91378D-01 1.10102D+01 3.24166D+00 -9.59280D+00 -1.31484D+01 -2.21980D+00 8.03026D+00
28 -1.68120D-02 -1.17382D+01 5.67757D+00 6.55644D+00 -5.43363D+00 1.77502D+00 4.02990D+00 3.54919D+01
29 -1.51981D-01 2.94783D+00 -1.55347D+01 -7.41934D+00 4.65970D-01 2.05413D+00 4.10911D-01 6.95187D+00 2.36951D+01
30 1.60304D-01 5.21363D+00 -8.87050D+00 -1.20624D+01 3.23879D+00 -2.19048D-01 -7.04695D-01 -1.06770D+01 9.00527D+00 1.28512D+01
31 8.38014D-01 -1.94522D+00 -5.56288D-01 -8.81948D-02 -3.04265D-01 -3.87259D-01 3.67866D-02 -2.28642D-01 -2.94307D-01 7.64563D-02
32 1.44635D-01 -1.74585D+00 -4.16172D-01 -3.37692D-02 -6.96816D-01 -4.40175D-01 7.51459D-02 -1.36845D+00 -5.58989D-01 -7.01306D-02
33 7.72608D-01 5.22145D-01 -3.11016D-01 -2.94945D-01 -2.69670D-01 2.25578D-02 2.46417D-01 -6.34241D-01 -2.65382D-01 3.50479D-01
34 -5.47186D-01 -4.13317D+00 -1.67807D-01 1.90163D+00 1.35503D+00 -5.31518D-01 -1.65957D+00 1.24799D+00 -3.97366D-01 -7.43998D-01
35 -5.21472D-01 4.87936D+00 2.45531D+00 -1.14630D+00 -3.28983D+00 -2.53150D+00 1.09786D+00 -2.09922D+00 1.74520D-01 1.08038D+00
36 -1.65478D-01 3.90376D+00 1.25127D+00 -1.32254D+00 -2.75396D+00 -2.28384D-01 -4.14058D-01 -1.36998D+00 1.42179D-01 1.00382D+00
37 4.15370D-02 -4.91636D-01 -4.43275D-01 7.80921D-02 3.62379D-01 5.13188D-02 1.75798D-02 9.97704D-02 7.04858D-02 -1.25054D-02
38 8.49225D-02 -1.96827D-01 1.25162D-01 9.27222D-02 1.40380D-01 -2.66176D-01 1.06435D-01 7.72855D-02 -2.84380D-02 -7.53873D-02
39 1.01079D-01 -2.04030D-01 -4.71590D-03 1.14345D-01 1.92360D-01 1.40461D-02 1.04201D-01 4.87391D-02 -3.94909D-05 -5.74720D-02
40 -1.83708D-01 -9.86872D-01 2.41154D-01 -7.55572D-02 4.50638D-01 1.49881D-01 9.15559D-02 1.77989D-01 2.90531D-02 -3.22956D-02
41 -1.58934D-01 7.09235D-01 -2.73878D-01 8.71527D-02 3.96269D-01 -9.98891D-01 3.67909D-01 -1.67010D-01 1.08796D-01 7.72043D-02
42 -1.37279D-01 -8.74321D-01 2.80273D-02 4.51665D-01 4.27989D-01 2.24491D-01 -4.73611D-02 2.06177D-01 -7.87054D-02 -2.49033D-01
43 4.21715D-01 -7.96068D-01 3.37851D-02 -6.19227D-01 2.77764D-01 2.03929D-02 7.54014D-02 4.66078D-02 1.29967D-01 2.33422D-01
44 5.58958D-02 1.10504D+00 5.05018D-02 1.17184D+00 -4.07954D-01 -9.48081D-02 -7.53198D-02 8.25231D-02 -1.43023D-01 -3.22752D-01
45 1.02558D+00 -1.23073D+00 2.20991D-01 -8.83930D-01 4.05179D-01 4.03069D-02 8.28385D-02 4.90195D-02 2.03817D-01 4.38375D-01
46 -1.20314D+00 2.39435D-02 -3.14158D-01 9.59289D-02 5.30736D-02 -5.42920D-02 -5.92101D-02 -4.72269D-02 3.47786D-02 1.66876D-02
47 2.79321D+00 -2.20231D-01 4.06086D-01 4.97386D-01 -1.57482D-01 -1.51430D-01 -6.53986D-02 6.79583D-02 5.26966D-03 -1.75261D-01
48 -3.93658D-01 2.19896D-01 -2.04207D-01 -2.59025D-01 6.11296D-03 1.33793D-01 4.89398D-02 -1.54738D-01 1.39171D-01 2.36312D-01
49 3.20548D+00 -1.29780D+01 -1.28246D+00 4.37579D+00 4.35353D-01 -1.27606D-02 5.29195D-01 -8.05897D+01 -4.13703D+01 9.38611D+00
50 -3.67601D+00 3.91532D-01 7.88554D+00 4.82158D+00 4.46852D+00 -5.31345D-01 -3.24373D+00 -4.77977D+01 -4.07035D+01 9.91781D-01
51 -3.95624D+00 6.45908D+00 5.94849D+00 -6.74788D-02 2.94812D+00 -1.40792D+00 -5.09515D-01 5.63070D+00 -1.69383D+00 -8.76904D+00
52 2.56923D-01 -8.06046D-01 2.16764D-01 -5.41375D-02 1.04016D-01 -8.48163D-02 8.15424D-02 1.83545D-01 8.34995D-02 -1.04712D-01
53 3.72327D-01 -4.22761D-01 4.05108D-01 -1.44649D-01 -1.23712D-01 -2.56260D-01 4.47383D-02 -2.22274D-03 -6.14661D-01 2.25660D-01
54 1.33587D+00 -7.00734D-01 4.07716D-02 1.15831D-01 2.84973D-01 1.07123D-01 -1.08828D-01 1.73327D-01 -3.69270D-01 4.11678D-02
55 1.79668D-01 -1.64098D+00 8.45606D-01 9.67094D-01 -3.59498D-01 -6.00905D-01 -1.63471D-01 4.53680D-01 6.30387D-03 -1.60094D-03
56 -3.16945D-01 -1.48359D-01 -7.12715D-02 1.50701D-01 -4.29155D-02 6.59953D-02 3.00783D-02 -2.36592D-01 -1.46950D-01 -2.15793D-01
57 -4.54519D-02 4.79401D-02 -4.41105D-01 -5.36953D-01 -4.82968D-01 -2.08474D-01 1.89751D-01 -8.98230D-01 -4.35487D-01 -1.57964D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 3.84179D+01
32 6.48838D+00 3.84494D+01
33 8.64902D+00 -1.61960D+01 3.22440D+01
34 2.54714D-01 2.80293D-01 -2.00565D-01 4.77209D+01
35 -5.57995D-02 -5.64105D-01 -9.01702D-02 -7.20144D+01 3.38629D+02
36 -1.09514D-01 -2.98919D-01 -1.37230D-01 -5.77390D+01 1.67022D+02 1.67994D+02
37 -2.94559D-01 3.50164D-01 -2.85209D-01 -2.73321D-01 7.53424D-01 6.48956D-03 8.42223D+01
38 -4.91735D-02 4.70341D-02 -2.67130D-03 8.00064D-02 7.05692D-02 -8.58531D-01 -7.75757D+01 2.43714D+02
39 4.91684D-02 -7.49139D-03 8.13597D-02 6.73959D-02 -1.61364D+00 -3.89239D-01 4.80764D+01 -1.24556D+02 1.31824D+02
40 1.21088D-02 1.37721D-01 9.71848D-02 7.19694D-01 1.19138D-02 -2.40148D-01 4.59356D+00 7.97807D+00 5.73846D+00 1.02410D+02
41 2.07731D-02 -3.62653D-02 2.26636D-03 -4.89654D-01 9.92738D-01 9.63996D-01 -9.64265D+00 -1.82537D+01 -9.84255D+00 9.93770D+01
42 7.25990D-03 2.66181D-02 9.90971D-03 -4.68479D-01 5.78363D-01 -2.50255D+00 8.36509D+00 1.28353D+01 7.65304D+00 4.49743D+01
43 4.79936D-01 2.39109D-01 -2.56375D-02 -1.60996D-01 2.78526D-01 -3.90108D-01 1.19299D+00 1.14608D-01 -2.93605D-01 -6.22977D+00
44 -3.86704D-01 5.37389D-01 4.89838D-02 3.92349D-01 -4.23175D-01 -3.42940D-01 -1.55655D-01 7.32048D-01 1.06049D-01 9.69430D-01
45 3.93112D-01 -1.52247D-01 4.21960D-02 -3.16261D-01 4.28608D-01 1.95718D-01 -5.30172D-01 -2.81294D-01 2.52806D-02 6.48620D-01
46 3.45076D-01 -5.95705D-02 2.35868D-02 -3.55084D-01 5.69343D-01 1.65526D-01 1.31825D+00 3.62753D-01 -3.29954D-01 1.63865D+00
47 -3.24798D-01 1.99071D-01 -3.48368D-01 3.61510D-01 -2.58655D-01 -4.84986D-02 8.59527D-02 -1.13377D-01 -4.00247D-01 4.18321D-02
48 1.29757D-01 -1.13705D-01 4.16808D-01 -2.17606D-01 -6.48598D-02 4.13870D-04 3.56975D-01 -1.81789D-01 3.15744D-01 1.57209D-01
49 -2.60814D+00 1.40666D+00 5.14441D-01 -7.29820D-01 9.15921D-01 7.43477D-01 -2.49892D-01 9.36584D-01 -9.16388D-01 -4.46345D-01
50 2.57860D+00 8.34560D-01 1.14338D+00 -3.24808D-01 1.92177D+00 8.72175D-01 -3.73380D-02 -1.03096D+00 7.87043D-01 6.49755D-02
51 1.70985D+00 1.55825D+00 -1.46216D+00 3.22388D-01 1.86663D-01 4.95465D-01 -6.86879D-02 -1.01090D+00 8.93852D-01 1.29046D-01
52 -4.01411D+01 1.06531D+01 -4.08122D+01 -1.79734D-01 1.30214D-01 -6.20874D-02 -4.87425D-01 -7.35507D-02 1.15489D-01 1.22939D-01
53 6.86242D+00 -1.61710D+01 2.04435D+01 1.04877D-01 9.45371D-02 1.17181D-02 4.10017D-02 4.45617D-02 -1.60807D-02 1.24513D-02
54 -4.76802D+01 3.06193D+01 -8.28624D+01 -1.28847D-01 2.39663D-01 1.77286D-01 2.21394D-01 -4.29371D-02 -1.99765D-02 2.18781D-02
55 -2.34910D+01 -2.62221D+01 5.48834D+00 2.67299D-01 -3.08264D-01 -1.22596D-01 8.77046D-02 -6.23587D-02 3.32966D-02 3.93897D-01
56 -3.08402D+01 -1.00384D+02 3.46625D+01 -1.07338D-01 7.81837D-02 1.73659D-02 1.64384D-01 -1.05973D-01 8.95981D-02 4.33306D-02
57 3.57351D+00 2.40616D+01 -1.44229D+01 1.47031D-01 -3.05983D-01 -2.08305D-01 -2.03317D-01 8.99222D-02 2.70983D-03 -4.87092D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.61823D+02
42 9.56160D+01 9.90361D+01
43 8.24374D-01 1.13820D+00 9.52210D+01
44 6.41588D-01 -3.19633D-01 9.04440D+01 2.72934D+02
45 4.97747D-01 8.46429D-01 3.70448D+01 8.12964D+01 8.23819D+01
46 -6.23731D-01 -3.02296D-01 2.90456D+00 4.54188D-02 -1.16442D+01 7.34382D+01
47 2.19974D-01 4.56560D-01 7.97367D+00 -2.17642D+00 -2.66284D+01 -1.06014D+01 5.56009D+01
48 2.30742D-01 4.17687D-01 1.99944D+00 -1.40344D+00 -9.47276D+00 -7.04673D+01 2.89777D+01 3.16852D+02
49 -3.08251D-01 -8.93027D-01 3.62318D-01 8.58467D-02 4.20436D-01 2.59800D-02 3.37215D-01 -1.22945D-01 3.66218D+02
50 9.41746D-01 7.79746D-01 1.64670D-01 -1.10630D+00 -3.37250D-02 3.34451D-01 -4.01732D-02 5.46567D-01 1.64835D+02 1.37782D+02
51 6.73301D-01 9.28648D-01 -2.15004D-01 -6.72543D-01 -6.48109D-01 -6.07885D-02 3.98368D-01 1.40787D-01 -5.65510D+01 -1.04660D+01
52 7.76296D-02 2.76648D-02 2.00326D-01 7.65188D-02 1.11243D-01 2.14792D-01 -3.08725D-01 -1.86084D-01 -1.68721D-03 -9.48334D-01
53 -1.72287D-01 -1.90320D-02 -8.40682D-02 2.87076D-01 1.22478D-01 -9.96375D-02 -1.33525D-01 -1.67194D-02 -1.10025D+00 2.74573D+00
54 1.70094D-01 2.90966D-02 1.15435D-01 6.91115D-02 -7.81624D-02 1.47955D-01 -4.36435D-02 1.69500D-01 -1.28324D+00 9.83442D-01
55 8.00956D-02 1.26771D-02 -4.13030D-01 1.47338D+00 2.34611D-01 -6.07448D-02 1.74992D-02 -6.06167D-01 -9.03161D-01 -4.90115D-01
56 2.74117D-01 1.47096D-01 -1.44871D-01 -3.38411D-01 -9.72513D-01 -5.24498D-01 3.52584D-01 -2.08983D-01 9.80098D-02 -1.08005D-01
57 -1.80656D-01 1.34601D-02 2.24253D-01 -4.10934D-01 5.75781D-01 -3.58117D-01 -5.63248D-01 -6.58650D-01 9.38094D-01 1.86076D+00
51 52 53 54 55 56 57
----- ----- ----- ----- -----
51 4.51947D+01
52 6.30503D-02 1.66355D+02
53 -2.12858D+00 -4.63873D+01 7.01388D+01
54 -2.04174D+00 1.71364D+02 -1.05015D+02 3.12143D+02
55 -1.05787D+00 7.34718D+00 1.98229D+01 -5.06239D+00 1.00098D+02
56 1.80091D+00 -2.90121D+00 -9.41496D+00 -2.27455D+00 1.13012D+02 3.82401D+02
57 3.15115D+00 1.07431D+01 3.13750D+01 -1.03533D+01 -2.60015D+01 -1.22499D+02 6.77990D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -112.92 -73.24 -32.54 53.05 55.25 75.45
1 0.03272 0.03240 -0.04444 -0.00394 0.06815 0.01930
2 -0.05299 0.02117 0.06009 0.05980 0.07461 0.01498
3 -0.04826 0.05723 -0.07251 0.00652 0.01872 0.05733
4 0.03007 0.01276 -0.03188 0.00894 0.07461 -0.02603
5 -0.05734 0.04479 0.05429 0.04076 0.06042 -0.00592
6 -0.04943 0.07693 -0.08173 -0.02153 -0.00761 0.00928
7 0.03239 -0.01636 -0.03452 -0.00033 0.09846 -0.03451
8 -0.05761 0.03227 0.05827 0.05478 0.07075 0.00934
9 -0.04815 0.09318 -0.09050 -0.05373 -0.02508 -0.02821
10 0.03087 0.01141 -0.00913 0.04030 0.04871 -0.07510
11 -0.04815 0.06272 0.04255 -0.00127 0.02425 -0.05456
12 -0.04712 0.07139 -0.07191 -0.00622 -0.00957 -0.00037
13 0.03486 0.01136 -0.00764 0.04102 0.04842 -0.07780
14 -0.02143 0.06027 0.04928 -0.00195 -0.01501 -0.02216
15 -0.03865 0.03905 -0.04313 0.02797 -0.03774 -0.06670
16 0.04976 0.03850 -0.01685 0.03041 0.04027 -0.00750
17 -0.00777 0.04179 0.05296 0.01933 -0.02659 0.03253
18 -0.02985 -0.00738 -0.03159 0.06477 -0.04301 -0.04945
19 0.03697 0.05301 -0.03057 0.01349 0.06936 0.03454
20 -0.01233 0.00828 0.05313 0.04394 -0.01003 0.07003
21 -0.03381 -0.00062 -0.03490 0.05790 -0.03883 -0.04417
22 0.08919 0.05579 -0.01055 0.04509 -0.00532 0.01752
23 -0.01609 0.04750 0.05452 0.00787 -0.01654 -0.00160
24 -0.03426 -0.03018 -0.03924 0.08868 -0.01485 0.03227
25 0.09183 0.05613 -0.01310 0.04370 -0.00684 0.03890
26 -0.03195 0.04250 0.05258 0.01061 0.01638 -0.01487
27 -0.04426 -0.03543 -0.04955 0.08457 0.01589 0.08906
28 0.10049 0.05752 -0.00375 0.05791 -0.04213 0.00650
29 -0.00268 0.05599 0.05659 -0.00498 -0.04656 -0.01242
30 -0.03349 -0.03639 -0.03428 0.11250 -0.02659 0.03114
31 0.05363 0.03597 -0.01471 0.03301 0.03686 -0.01887
32 0.02233 0.06623 0.05508 0.02287 -0.06783 0.06947
33 -0.01564 -0.02610 -0.01356 0.08572 -0.08101 -0.11538
34 0.04522 0.03797 -0.04075 0.00652 0.04282 0.02565
35 -0.05267 0.03783 0.05522 0.04556 0.06157 0.00203
36 -0.04332 0.03627 -0.06260 0.03360 0.02777 0.08071
37 0.01840 0.00646 -0.00263 0.05224 0.06077 -0.11861
38 -0.05322 0.06889 0.03698 -0.01731 0.02263 -0.08565
39 -0.04603 0.08419 -0.08481 -0.03917 -0.01895 -0.02143
40 0.04859 0.00418 0.00154 0.04989 0.02045 -0.07291
41 -0.05573 0.06820 0.03779 -0.01374 0.02753 -0.08123
42 -0.04879 0.06730 -0.07288 0.00930 0.01417 0.05376
43 0.01494 0.02037 -0.01825 0.03192 0.07882 -0.08557
44 -0.01415 0.05141 0.05182 0.00681 -0.02239 0.00367
45 -0.03642 0.05277 -0.03708 0.01496 -0.05359 -0.12667
46 0.04381 -0.01497 0.01179 0.06247 0.02424 -0.12241
47 -0.01777 0.08825 0.04971 -0.02368 -0.03067 -0.05944
48 -0.03628 0.02860 -0.03794 0.03632 -0.04254 -0.07525
49 0.09292 0.05418 -0.00282 0.05551 -0.03149 -0.01018
50 0.00931 0.06022 0.05588 -0.00199 -0.06809 0.00693
51 -0.03158 -0.03950 -0.02603 0.10861 -0.05275 -0.02420
52 0.04918 0.04995 -0.02387 0.02219 0.04958 0.02662
53 0.02819 0.06838 0.05450 0.03122 -0.07507 0.11963
54 -0.01087 -0.03429 -0.00792 0.09531 -0.09126 -0.12808
55 0.03816 0.01932 -0.01224 0.03396 0.05368 -0.06132
56 0.03057 0.07278 0.05565 0.02177 -0.07740 0.06863
57 -0.00572 -0.02289 -0.00895 0.08310 -0.09398 -0.16514
7 8 9 10 11 12
Frequency 99.07 127.48 133.71 145.72 221.21 261.24
1 0.02703 0.03662 -0.10187 -0.17256 0.00572 -0.05328
2 0.02037 0.02116 -0.04012 0.05168 -0.01240 -0.00738
3 0.02247 0.00816 -0.06540 0.01647 -0.09323 0.03213
4 -0.05251 -0.00237 -0.02297 -0.03345 0.00611 0.00192
5 0.02284 0.03626 -0.02035 0.03942 0.04698 -0.01279
6 -0.00862 0.00921 -0.00290 0.01740 -0.00155 0.03296
7 -0.18855 -0.01535 -0.01859 0.05617 -0.03333 -0.04557
8 0.02364 0.02827 -0.03572 0.05079 0.00436 -0.01333
9 -0.05126 0.01973 0.03475 0.00996 0.08246 0.01871
10 0.02123 -0.03396 0.03474 -0.02311 0.00817 0.01505
11 0.00053 0.03100 0.03515 -0.02798 0.11848 -0.02787
12 0.01638 0.00022 0.00492 0.03050 -0.01545 0.02374
13 0.02779 -0.03513 0.03674 -0.02067 0.00279 0.01776
14 -0.01721 -0.02337 0.04199 -0.03814 -0.01111 -0.07590
15 0.04633 -0.03936 0.02586 0.01921 -0.07571 -0.12478
16 0.03026 -0.03386 0.05088 0.00118 -0.03027 0.04196
17 -0.05311 -0.01948 0.01129 -0.04448 0.00040 0.01672
18 0.00181 -0.03047 -0.02615 -0.00240 -0.02616 -0.01828
19 0.04827 -0.05886 0.11686 -0.00403 -0.06388 -0.01235
20 -0.08260 -0.02298 0.01442 -0.07170 0.03371 0.08465
21 0.00875 -0.03619 -0.00999 -0.00019 -0.03869 -0.04054
22 0.01719 0.00217 0.00443 0.03204 0.01152 0.01773
23 -0.03943 -0.03668 0.01267 -0.04693 -0.03118 0.03936
24 -0.02025 -0.03004 0.02077 -0.02391 0.01500 0.00193
25 0.01910 -0.03773 -0.01372 0.04266 0.04971 -0.00658
26 -0.03021 -0.00326 0.05979 -0.06022 -0.08164 0.10287
27 -0.00670 -0.12920 0.01601 -0.01432 0.08074 -0.01249
28 -0.00374 0.08348 -0.00019 0.03529 0.00348 -0.02250
29 -0.03794 -0.09589 -0.05781 -0.02276 -0.01085 0.00550
30 -0.04567 0.10366 0.08458 -0.05185 -0.01635 -0.01180
31 0.02983 -0.02558 0.04101 0.00264 -0.02368 0.05661
32 -0.05921 0.00490 -0.02151 -0.00586 -0.00020 -0.03090
33 -0.02190 0.01279 -0.10982 -0.00246 0.01518 0.05657
34 0.05212 -0.00319 -0.05487 -0.17912 0.04457 -0.01215
35 0.02212 0.03094 -0.02225 0.04008 0.01423 -0.00381
36 0.03265 -0.02280 -0.07298 0.04152 -0.11839 0.04587
37 0.04834 -0.01730 0.05029 -0.01472 0.05729 0.00477
38 -0.00645 0.04172 0.05814 -0.04915 0.16396 -0.02545
39 -0.01061 0.00690 0.03032 -0.00826 0.02474 0.03379
40 0.02701 -0.07146 0.04632 -0.02932 -0.06407 -0.03751
41 -0.00212 0.04367 0.05411 -0.04151 0.16295 -0.01142
42 0.01520 0.01286 -0.04637 0.06685 -0.04319 0.04668
43 0.03466 0.00143 0.03291 -0.01738 0.09397 0.08406
44 -0.03338 -0.02721 0.02735 -0.04045 -0.02125 -0.03383
45 0.08129 -0.07078 0.06954 0.02119 -0.15238 -0.31711
46 0.03388 -0.06795 0.04257 -0.03572 -0.05252 -0.10399
47 0.02031 -0.05096 0.08960 -0.02749 -0.09388 -0.24254
48 0.04399 -0.04553 0.02178 0.01410 -0.08148 -0.14024
49 0.00207 0.08385 0.00424 0.02757 -0.00954 0.00690
50 -0.05036 -0.09225 -0.06667 -0.01391 0.00240 -0.04766
51 -0.05509 0.12954 0.05426 -0.05692 -0.05273 -0.01386
52 0.03965 -0.04502 0.08781 0.00696 -0.05552 -0.01048
53 -0.07864 0.07374 0.03600 -0.02642 -0.06714 -0.09332
54 -0.03435 0.04688 -0.12137 -0.01173 0.01482 0.08023
55 0.03270 -0.04079 0.03403 -0.01545 -0.00386 0.11342
56 -0.05601 -0.00549 -0.04650 0.01126 0.01824 -0.02758
57 -0.00833 -0.03745 -0.19924 0.03364 0.09750 0.12823
13 14 15 16 17 18
Frequency 327.15 336.87 371.24 421.90 498.38 560.56
1 -0.00388 0.00568 -0.02369 0.04077 -0.01952 0.00674
2 -0.00201 -0.00698 0.00519 -0.00188 -0.00833 0.00356
3 0.03075 -0.00269 0.04379 -0.05744 0.09059 0.03224
4 -0.00581 -0.00548 0.00704 -0.05876 -0.01989 -0.04813
5 -0.01489 -0.00138 -0.01569 0.03088 -0.06670 -0.00829
6 0.00275 -0.00542 0.01642 -0.02333 -0.00909 -0.01596
7 0.00697 0.00941 -0.00933 0.02712 0.02722 0.01638
8 -0.00790 -0.00620 -0.00523 0.01614 -0.03285 -0.00780
9 -0.01373 0.00126 -0.01079 0.03524 -0.07711 -0.00490
10 -0.01617 -0.01764 0.01507 -0.12781 -0.02289 -0.06272
11 -0.00849 0.00612 -0.00379 -0.00714 0.11785 0.03953
12 -0.00445 -0.00867 0.00439 -0.02847 -0.02468 -0.02732
13 -0.00408 -0.00401 0.01845 -0.09139 -0.01962 -0.01843
14 0.09069 0.02847 0.09987 -0.01365 -0.02474 0.03398
15 -0.01059 0.01140 -0.05165 0.04190 0.01176 -0.01228
16 -0.02121 0.01370 -0.02576 0.01743 -0.01904 0.07627
17 0.03342 -0.01183 0.04527 -0.01159 -0.02956 0.05686
18 -0.06501 -0.03474 -0.08666 0.01421 0.00802 0.02589
19 -0.06466 -0.04752 -0.05804 0.04545 -0.01618 0.12881
20 0.01061 -0.06475 0.06414 -0.03443 -0.04559 0.11621
21 -0.07150 -0.04687 -0.09675 0.02153 0.01043 0.02880
22 0.00503 0.01971 -0.02032 0.04755 0.02362 -0.02215
23 0.01825 -0.01434 0.01193 0.02188 -0.00530 -0.00002
24 -0.03216 -0.03262 -0.03579 0.00429 -0.00446 0.05496
25 0.02606 0.02387 0.01884 0.03769 0.01925 -0.02091
26 0.01098 0.04562 -0.05044 0.07313 0.04163 -0.11157
27 0.01791 0.03313 0.02724 0.02346 0.02214 -0.05969
28 0.01043 -0.07472 0.02494 0.01877 0.02857 -0.05760
29 -0.05737 -0.12782 0.02258 0.01061 0.00085 0.00504
30 0.03037 -0.04857 0.00518 -0.01352 -0.01347 0.01580
31 -0.01131 0.03257 0.00269 0.03475 -0.02622 0.12950
32 -0.01639 0.09304 -0.10169 -0.10917 -0.02061 0.01381
33 -0.00288 0.08373 0.05448 0.01902 -0.00361 0.00771
34 -0.00061 0.03050 -0.02516 0.05484 -0.02900 -0.10089
35 -0.00852 -0.00013 -0.01134 0.02561 -0.04143 -0.01708
36 0.04422 -0.00102 0.06897 -0.09643 0.13439 0.01786
37 -0.08351 -0.02214 -0.08064 -0.07985 0.13232 -0.02442
38 -0.03376 0.00703 -0.03604 -0.01522 0.33526 0.09050
39 -0.00012 -0.00197 0.01413 -0.07174 0.21415 0.02711
40 0.04100 -0.00556 0.07660 -0.14041 -0.13470 -0.06883
41 -0.03898 0.00400 -0.04042 -0.01474 0.28837 0.07360
42 0.00298 -0.01296 0.01730 0.00198 -0.27640 -0.09475
43 -0.05891 -0.03122 -0.00439 -0.15194 0.03328 -0.04636
44 0.07558 0.00679 0.08496 -0.00158 -0.04806 0.06916
45 0.09379 0.09836 0.01365 0.07665 0.01535 -0.07828
46 0.02291 0.02255 -0.00282 -0.06679 -0.01568 -0.04818
47 0.20520 0.11698 0.17563 0.04122 -0.03199 -0.00698
48 -0.01339 0.00969 -0.06608 0.04303 0.01339 -0.01525
49 -0.02779 -0.00975 0.05458 0.04916 0.02365 -0.02366
50 -0.02922 -0.26660 0.00617 -0.02864 0.01631 -0.07366
51 -0.13146 -0.09853 0.14138 0.02416 0.00728 -0.02948
52 -0.10852 -0.00928 -0.09394 -0.01301 -0.01719 0.09812
53 -0.51224 0.31040 0.22338 -0.05826 0.00088 -0.02192
54 -0.09490 0.17744 0.21717 0.06635 -0.00270 0.01873
55 0.11924 -0.05141 0.08055 0.10871 -0.03275 0.15472
56 0.10187 0.07762 -0.24364 -0.15741 -0.02553 0.02444
57 0.52684 -0.05987 -0.32257 -0.06003 -0.02614 0.06237
19 20 21 22 23 24
Frequency 613.62 656.91 758.85 792.28 817.16 825.60
1 0.00365 0.00414 -0.03546 0.03100 -0.03687 0.01623
2 0.09118 -0.00119 0.01005 -0.04990 0.01991 0.06371
3 0.06210 -0.01681 -0.01165 0.01716 -0.00807 -0.02224
4 -0.03849 0.00185 0.12876 -0.12254 0.02751 0.12133
5 0.00886 0.00017 0.00085 0.00175 -0.01043 -0.02089
6 -0.06497 0.01087 0.03204 0.00411 -0.01463 -0.02573
7 -0.01499 -0.00179 -0.03430 0.03128 0.00260 -0.03296
8 -0.07482 0.01197 -0.00171 0.03231 -0.02345 -0.06118
9 0.11607 -0.00178 -0.00352 -0.00940 0.00120 -0.01346
10 0.00959 -0.00909 -0.01566 0.00756 -0.02903 -0.01314
11 -0.01804 -0.01205 -0.00274 0.02595 0.03202 0.01698
12 -0.14026 0.01134 -0.02501 0.01833 -0.01761 0.03703
13 0.03979 -0.01551 -0.03359 0.03625 -0.01485 -0.05239
14 -0.01287 -0.05215 0.00555 0.06220 0.06423 0.03898
15 -0.02085 0.00512 -0.05244 -0.03440 0.01176 0.02250
16 -0.00223 0.03612 -0.00387 -0.00317 0.01194 0.00423
17 -0.02344 -0.07576 -0.01151 -0.02031 0.00900 0.01579
18 0.00166 -0.11686 -0.00603 -0.00579 0.05541 0.03212
19 -0.01505 0.02391 -0.00503 -0.01722 0.06888 0.03998
20 -0.01074 -0.09871 0.15756 0.08308 -0.07231 -0.05773
21 -0.00310 -0.11427 -0.02690 -0.02091 0.08120 0.05008
22 -0.00159 -0.07304 0.06509 0.03086 -0.03420 -0.01606
23 -0.01342 -0.03365 -0.07561 -0.11740 -0.05524 -0.03356
24 0.00449 -0.04780 0.13570 0.09285 -0.04430 -0.01470
25 -0.00891 -0.07436 -0.02087 -0.06233 -0.05515 -0.02463
26 0.01636 0.00134 0.01716 0.04445 0.00654 0.01885
27 0.00846 0.05908 -0.04095 0.01201 0.02952 0.03136
28 0.01468 0.04590 -0.01257 0.04369 0.05321 0.03642
29 0.00673 0.05684 0.01732 0.00024 -0.02505 -0.02401
30 -0.00538 0.01986 -0.02859 -0.05909 -0.03151 -0.03498
31 -0.00618 0.09563 -0.00391 -0.00574 0.02501 0.01888
32 0.00538 0.03946 -0.00830 0.00782 0.01210 0.00407
33 -0.00539 0.01303 -0.00235 -0.00111 0.01003 0.00387
34 -0.13089 0.01858 0.17813 -0.18817 0.60330 -0.58255
35 0.01339 0.00909 0.01049 -0.01291 0.01890 -0.01904
36 0.13524 -0.02751 0.07849 -0.13348 0.26800 -0.13563
37 0.03733 0.07584 -0.05263 -0.10640 -0.15024 -0.10800
38 -0.03960 0.05093 0.04571 -0.08140 -0.04269 0.00068
39 -0.19476 0.05234 0.07220 -0.07685 -0.05793 0.07156
40 0.04179 -0.10028 -0.12158 0.18746 0.06234 0.00393
41 -0.03929 0.05118 0.02815 -0.06463 -0.05142 -0.01259
42 -0.13112 -0.03147 0.02047 0.02119 0.06652 0.08186
43 -0.01396 -0.06513 -0.16077 0.14344 0.05216 -0.03127
44 -0.02566 -0.08793 -0.04836 0.02618 0.10905 0.08149
45 0.07696 0.16404 0.25108 -0.06063 -0.19197 -0.11740
46 0.16568 -0.00512 0.13277 -0.05772 -0.06811 -0.12760
47 0.04923 0.15364 0.28774 0.02445 -0.16229 -0.07855
48 0.00674 -0.01486 -0.03266 -0.05638 0.02063 0.01471
49 0.00407 -0.00682 0.00292 0.03021 0.01315 0.02887
50 0.02949 0.17934 -0.00560 0.05669 0.07307 0.01676
51 0.01207 0.11796 -0.00800 0.05577 0.04598 0.08024
52 0.01288 -0.01350 -0.01717 0.00589 0.10531 0.03760
53 0.01168 0.05194 0.00195 -0.00181 -0.05536 -0.04384
54 -0.01559 0.08954 0.01109 -0.01070 -0.06426 -0.02415
55 -0.03341 0.02065 -0.01104 -0.02567 0.04800 0.06173
56 0.01591 0.11289 0.00142 0.02236 -0.01143 -0.01545
57 -0.00083 0.16032 0.01872 0.02605 -0.03564 -0.00931
25 26 27 28 29 30
Frequency 868.61 875.96 890.62 958.85 998.01 1055.93
1 0.00125 -0.01162 0.01303 0.00138 0.01767 -0.00064
2 -0.02233 -0.08733 0.03070 0.01650 0.05894 -0.00690
3 0.00589 0.03035 -0.01929 -0.00247 -0.03836 0.00621
4 0.01016 0.04480 -0.04935 -0.00553 -0.05506 -0.00540
5 0.00628 0.02406 -0.00331 -0.01124 -0.01847 -0.00006
6 0.02261 0.07952 -0.01319 -0.02489 -0.01227 -0.03630
7 -0.00535 -0.01734 0.00883 0.00620 0.00959 0.00775
8 0.02137 0.07307 -0.00365 -0.02852 -0.02222 -0.02856
9 -0.00027 -0.00173 0.01369 -0.01338 0.00037 -0.01858
10 -0.01518 -0.03870 0.04145 -0.04037 -0.04342 -0.05511
11 -0.00787 -0.00752 -0.06592 0.06164 -0.05884 0.08336
12 -0.02355 -0.09954 0.03913 0.03400 0.08369 0.04100
13 0.01090 0.03448 -0.00787 0.01608 0.07802 0.07058
14 0.00029 0.00169 -0.03962 0.00302 0.03735 -0.09722
15 -0.02107 -0.04424 0.01220 -0.03472 -0.09249 0.01083
16 0.02070 0.00694 0.02521 0.02582 0.00108 -0.01017
17 0.00191 0.00593 0.09447 -0.10382 -0.02761 0.08320
18 0.01536 0.06948 -0.01957 -0.02827 0.08137 0.00552
19 -0.04066 -0.00936 -0.01991 -0.09712 -0.07269 0.01568
20 -0.01479 -0.04402 0.17957 -0.12589 0.04796 0.25960
21 0.00261 0.07081 -0.03674 -0.05380 0.05198 -0.01293
22 -0.00975 -0.03648 -0.00527 0.01393 -0.02108 -0.02765
23 -0.00973 0.01497 -0.03517 0.02348 0.02149 0.01692
24 -0.01518 -0.06027 -0.00491 0.00295 -0.02632 -0.01276
25 -0.01709 -0.00748 -0.01977 0.02899 -0.00493 -0.02275
26 0.00670 -0.00319 -0.00355 -0.00515 -0.00371 -0.00363
27 0.00373 0.03209 0.00772 -0.01362 0.01156 0.01268
28 0.03075 0.02091 0.01293 -0.04426 0.02104 0.03453
29 -0.02641 -0.01186 -0.03102 0.04341 -0.00668 -0.02260
30 0.02872 -0.02247 -0.04071 0.03515 -0.00438 -0.02156
31 -0.00482 0.00311 -0.04718 -0.02328 0.00462 -0.00077
32 0.00801 0.01586 0.04990 0.04795 -0.03034 0.00385
33 0.05216 0.00045 0.03890 0.05583 -0.01214 -0.02142
34 -0.09821 -0.14993 0.07280 -0.01016 0.03765 -0.02803
35 -0.00883 -0.02278 0.03736 -0.01448 0.05630 -0.05187
36 -0.05938 -0.13191 -0.00395 0.04096 -0.02558 0.07008
37 -0.00817 -0.06372 0.27023 -0.22654 -0.08223 -0.16819
38 0.01604 0.00747 0.09455 -0.06676 0.08966 -0.08276
39 0.00758 -0.06183 0.14049 -0.04641 0.33693 -0.13810
40 -0.05590 -0.09557 -0.11863 0.05818 -0.20853 -0.11333
41 0.01467 0.00571 0.09431 -0.05917 0.07727 -0.04401
42 -0.02934 -0.06943 -0.13393 0.18362 -0.03060 0.37100
43 -0.04682 -0.09117 -0.13694 0.15137 -0.06472 0.09226
44 0.01024 0.02477 0.00020 -0.10477 0.04831 -0.17527
45 0.01665 0.03929 0.05824 0.09555 0.04612 0.20367
46 0.05581 0.27068 -0.03251 -0.03722 0.16709 0.25222
47 0.04887 0.01116 0.07829 0.10359 0.14758 0.03315
48 -0.01455 0.02050 -0.00692 -0.05904 -0.07661 0.04954
49 -0.30221 0.13542 0.03966 0.04845 0.03804 0.02233
50 0.41883 -0.14746 -0.01435 -0.09628 -0.04962 -0.01880
51 -0.65657 0.28213 0.23288 0.14488 -0.03923 -0.07370
52 0.16573 0.14418 0.07157 0.29321 0.14413 -0.16508
53 -0.05588 -0.10780 -0.28852 -0.27791 0.11498 0.03187
54 -0.08828 -0.13156 -0.15925 -0.26718 -0.04830 0.09483
55 0.07226 0.03039 0.29217 0.08466 -0.26359 0.13321
56 -0.12357 -0.01117 -0.16212 -0.09826 0.09607 -0.02915
57 -0.26470 -0.04787 -0.23560 -0.24496 0.08790 0.00417
31 32 33 34 35 36
Frequency 1073.86 1137.01 1185.10 1193.14 1258.09 1290.37
1 0.00071 0.00173 -0.00842 0.00348 -0.00096 -0.00381
2 -0.02274 0.01955 -0.04853 -0.01693 -0.02419 -0.03307
3 0.01869 -0.01350 0.02182 0.01211 0.00821 0.01080
4 -0.02507 0.00421 0.04390 -0.03366 0.00298 0.02784
5 0.01239 -0.00773 0.04957 0.01257 0.03947 0.03263
6 -0.03124 0.02345 -0.06979 -0.04115 -0.04908 -0.05983
7 0.00893 -0.00289 -0.00573 0.00869 -0.00076 -0.00607
8 -0.00662 0.00313 -0.00043 -0.00780 0.00770 0.01839
9 -0.00204 0.00293 0.00493 -0.00218 0.01255 0.01462
10 0.11013 -0.02090 -0.05266 0.04916 0.03336 -0.03500
11 0.04798 -0.03734 -0.03067 0.01137 -0.03152 -0.03533
12 0.02091 -0.00545 0.00874 0.02736 0.00816 0.00593
13 -0.10942 0.02361 0.07102 0.00089 -0.03920 0.03830
14 -0.02398 -0.00428 0.03853 0.02849 0.02261 0.02052
15 -0.05621 0.03421 0.05473 -0.03731 -0.03345 -0.02645
16 -0.06323 -0.18233 -0.02160 -0.04386 -0.00268 -0.00888
17 0.00031 0.01673 -0.00757 -0.00136 -0.05861 -0.02688
18 0.07633 -0.01197 -0.04426 -0.00123 0.01523 0.09407
19 -0.19890 -0.31819 -0.20583 0.04264 0.20120 -0.01675
20 0.12699 -0.01980 0.07642 -0.46395 -0.16703 0.05017
21 0.02749 -0.03956 -0.10105 0.07972 0.06625 0.09036
22 -0.01775 0.01491 -0.00757 0.03026 -0.03843 0.01199
23 0.02632 -0.01073 0.01570 -0.05467 0.09934 -0.06078
24 -0.02694 0.01952 0.04179 0.00424 0.06315 -0.06624
25 0.00042 0.00462 -0.01865 0.01254 -0.04737 0.02917
26 0.00120 0.00972 0.00063 0.01179 -0.01869 0.01492
27 0.00960 -0.00371 0.00374 -0.00839 0.01361 -0.00160
28 0.01492 -0.00427 0.02286 -0.03171 0.06344 -0.03649
29 -0.01600 0.00852 0.00990 0.02205 -0.00061 0.00996
30 -0.00763 0.00192 -0.01154 0.02111 -0.02746 0.02840
31 0.06987 0.10751 0.00505 0.01560 -0.01334 0.00482
32 -0.02065 0.01708 -0.01473 0.01972 0.02928 0.02737
33 -0.00676 -0.02326 0.01223 -0.01522 -0.00934 -0.03821
34 0.00191 0.02985 -0.03859 -0.02388 0.00627 -0.04063
35 -0.04373 0.04473 -0.11508 -0.04344 -0.04632 -0.10576
36 0.05163 -0.04304 0.12537 0.04389 0.05785 0.11435
37 0.14952 -0.09283 0.36318 0.06580 -0.04397 0.08251
38 -0.06603 0.03481 0.01914 -0.00282 0.03125 0.02807
39 -0.18083 0.15473 -0.17319 -0.00793 0.15772 0.02266
40 0.11086 0.06975 -0.33854 -0.30816 0.03013 -0.07402
41 -0.01183 -0.00973 0.04711 0.05815 0.01299 0.00713
42 0.14628 -0.15920 0.15288 0.30295 -0.07140 -0.04692
43 -0.20851 0.21337 0.00769 -0.30960 0.10103 0.24319
44 -0.05159 -0.08924 0.13445 0.18900 -0.08410 -0.10081
45 0.14120 0.03232 -0.13310 -0.11056 0.07260 0.07098
46 -0.13421 0.10231 -0.20549 0.32587 -0.01349 -0.34378
47 0.22832 -0.16227 -0.03435 -0.11383 0.01242 0.25324
48 -0.08581 0.07462 -0.01255 0.06544 -0.02283 -0.15544
49 0.01777 0.02501 0.09981 -0.04160 0.19720 -0.09387
50 -0.02590 -0.05155 -0.16251 0.06247 -0.34472 0.16087
51 -0.01635 -0.05521 -0.09513 0.04128 -0.29078 0.10970
52 0.23131 0.10850 0.19533 -0.12696 -0.20795 -0.25236
53 0.02461 -0.03995 -0.00537 -0.01241 -0.05971 0.03102
54 -0.09012 -0.03953 -0.10755 0.06550 0.07928 0.13253
55 -0.08103 0.22040 -0.17885 0.20686 0.24309 0.27776
56 0.03870 -0.03789 0.03738 -0.04989 -0.08776 -0.04570
57 0.00654 -0.08409 -0.01032 -0.03091 -0.08825 0.00968
37 38 39 40 41 42
Frequency 1312.14 1355.91 1368.20 1388.66 1400.04 1438.72
1 0.00039 0.00320 0.00523 0.00476 -0.00442 0.02370
2 -0.05225 0.00677 -0.01727 -0.00930 -0.00468 0.03302
3 0.01497 -0.00197 -0.01373 -0.01854 0.01317 -0.07226
4 0.00350 -0.01460 0.01354 0.02029 0.00309 -0.03567
5 0.05573 -0.01140 0.01578 0.00963 0.00469 -0.07181
6 -0.10826 0.01935 -0.03575 -0.02265 -0.01095 0.09222
7 -0.00340 0.00285 -0.00369 -0.00482 -0.00070 0.00089
8 0.03748 -0.00644 0.02169 0.01793 -0.00145 0.04054
9 0.03069 -0.00601 0.01194 0.00841 0.00210 -0.00021
10 0.06325 0.02881 -0.04373 -0.06764 0.00371 0.02727
11 -0.01745 -0.02414 -0.01814 0.02123 0.01378 0.00658
12 -0.02886 -0.00984 0.04734 0.07234 -0.01798 -0.04980
13 -0.02750 -0.05538 -0.03909 0.02415 0.08675 0.03222
14 -0.01513 0.07025 -0.00014 -0.00855 -0.06007 -0.00709
15 0.04021 -0.00488 -0.04548 -0.01657 0.01268 0.01638
16 0.02196 -0.05999 -0.01650 -0.02347 -0.10650 -0.02212
17 0.00727 -0.07336 0.09576 -0.06483 0.03173 -0.02803
18 -0.02812 -0.01224 -0.02696 -0.00133 -0.02296 0.00025
19 -0.05798 0.48318 0.25560 0.09194 0.56717 -0.00190
20 0.20305 0.46765 -0.35972 0.28581 -0.08073 -0.03233
21 -0.07192 0.03667 0.09593 -0.02627 0.14020 0.01066
22 0.00018 -0.00864 0.00857 -0.00425 -0.00248 -0.00956
23 -0.01833 -0.00610 -0.00233 -0.01938 -0.01864 0.05895
24 -0.01474 -0.02881 0.01378 -0.02454 -0.00308 0.04121
25 0.01253 0.02620 -0.00070 0.01102 0.00933 0.00292
26 0.00735 0.00918 0.00143 0.00974 0.00847 -0.00385
27 -0.00219 -0.00334 -0.00368 0.00014 -0.00130 -0.00841
28 -0.01139 -0.00865 -0.00390 -0.00621 -0.00211 0.01275
29 -0.00114 -0.00359 -0.01437 0.01524 0.00912 -0.03352
30 0.00462 0.00641 -0.00886 0.01406 0.00451 -0.02538
31 -0.00056 0.01169 0.00108 0.00259 0.01078 0.00862
32 -0.01318 0.01006 -0.02635 0.01607 -0.00147 0.00903
33 0.01296 0.02499 0.02650 -0.00007 0.02806 -0.00558
34 -0.06136 -0.02510 -0.08484 -0.07595 0.03382 -0.15547
35 -0.17340 0.01722 -0.21737 -0.19855 0.08981 -0.37464
36 0.19056 -0.03050 0.26310 0.24862 -0.11081 0.48247
37 -0.45971 0.12967 0.18772 0.17108 -0.16213 -0.08623
38 0.08305 -0.02225 0.02223 0.03326 0.00274 -0.01634
39 0.44719 -0.07290 -0.03569 -0.05531 0.06936 -0.01928
40 -0.03011 -0.27612 0.14614 0.43933 0.03778 -0.14891
41 -0.00193 0.05355 -0.03201 -0.07958 -0.01039 0.01908
42 0.04273 0.13458 -0.11583 -0.22222 -0.00463 0.09406
43 -0.04343 0.25607 0.30845 -0.38663 -0.24532 -0.06145
44 0.01313 -0.07242 -0.21237 0.17921 0.08640 0.05787
45 -0.01966 0.02252 0.13885 -0.06442 -0.01157 -0.04898
46 0.05183 0.18333 0.17988 0.21262 -0.33553 -0.16857
47 -0.11618 -0.15591 0.01180 -0.12695 0.18105 0.07369
48 0.07371 0.08290 0.01115 0.04875 -0.12879 -0.04929
49 -0.04244 -0.03210 -0.05678 0.02823 0.04065 -0.05408
50 0.07666 0.05306 0.11449 -0.05802 -0.07477 0.11024
51 0.07408 0.02564 0.09743 -0.05446 -0.05439 0.09147
52 0.09525 0.05053 0.20534 -0.06577 0.13218 -0.04435
53 0.00140 -0.04384 0.02948 -0.03535 -0.03178 -0.01653
54 -0.04338 -0.02143 -0.08503 0.02429 -0.06329 0.01937
55 -0.12516 -0.01968 -0.18531 0.06925 -0.08379 0.03855
56 0.03177 0.00327 0.04909 -0.02369 0.01401 -0.00621
57 0.02038 -0.01779 0.05910 -0.04451 -0.00825 -0.01669
43 44 45 46 47 48
Frequency 1493.89 1508.40 1516.01 1667.52 1842.80 1887.19
1 0.00659 -0.00796 0.00475 -0.00017 -0.00304 -0.00393
2 0.01093 -0.01558 0.00523 -0.00006 0.00416 0.01250
3 -0.01760 0.02095 -0.01551 0.00019 0.00940 0.01119
4 -0.01504 0.01947 0.00331 0.00048 0.01220 0.02540
5 -0.01133 0.02258 -0.00219 -0.00200 -0.06544 -0.19164
6 0.03095 -0.04211 0.01599 -0.00056 -0.04142 -0.09105
7 0.00231 -0.00152 -0.00040 -0.00019 -0.00666 -0.01629
8 0.00177 -0.00501 0.00343 0.00116 0.04375 0.11982
9 -0.00346 0.00363 -0.00153 0.00044 0.02277 0.05829
10 0.00221 -0.00495 0.04401 -0.00045 -0.00147 -0.00258
11 -0.00457 0.00172 0.00112 0.00196 0.00442 0.01115
12 -0.03437 0.05403 0.04989 -0.00102 0.00793 0.01163
13 -0.04274 -0.00726 -0.00812 0.00235 0.00389 -0.00631
14 -0.04130 -0.03292 -0.00265 -0.00014 -0.00021 0.00194
15 0.03654 0.02624 0.00560 0.00297 0.00267 -0.00148
16 0.00415 -0.02541 0.01543 0.00003 -0.01719 0.00691
17 0.01973 -0.04090 0.03168 -0.02025 -0.01199 0.00547
18 0.00747 -0.00677 0.00241 -0.01566 0.00017 0.00050
19 0.01059 0.01416 -0.01279 0.02802 0.03720 -0.02716
20 0.02700 0.00759 0.00666 0.02667 0.04854 -0.01777
21 -0.00184 0.00678 -0.01058 -0.02001 0.00101 -0.00426
22 0.01531 -0.02493 0.01142 -0.00551 0.19846 -0.07186
23 -0.05950 0.07101 -0.06541 0.01146 0.06956 -0.02591
24 -0.04209 0.05464 -0.04110 0.00711 -0.05983 0.02101
25 -0.01314 0.01849 -0.00785 0.00067 -0.12023 0.04150
26 0.00582 -0.00487 0.00696 -0.00179 -0.04644 0.01495
27 0.00893 -0.01139 0.00679 -0.00096 0.03431 -0.01182
28 -0.00553 0.00944 -0.00721 0.00258 -0.01755 0.00897
29 0.04457 -0.04880 0.04335 -0.00403 -0.00660 0.00580
30 0.02753 -0.03294 0.02829 -0.00285 0.00487 -0.00105
31 -0.00932 0.01328 -0.01068 -0.06990 -0.00094 0.00084
32 -0.00464 0.00829 -0.00729 -0.02015 -0.00059 0.00002
33 0.00247 -0.00219 0.00242 -0.00831 0.00141 -0.00052
34 -0.04467 0.05863 -0.04917 0.00318 -0.00319 0.03789
35 -0.06898 0.07718 -0.10922 0.00467 0.00809 0.09274
36 0.08734 -0.09146 0.13556 -0.00418 -0.05794 -0.11695
37 0.09408 -0.13633 -0.28531 -0.00460 -0.00317 0.03398
38 0.12624 -0.17643 -0.35294 0.00312 -0.01912 -0.01886
39 0.12534 -0.14960 -0.30309 0.00297 -0.02419 -0.04623
40 0.07038 -0.05924 -0.25015 0.00887 -0.02153 -0.02290
41 -0.12331 0.16186 0.34759 -0.00469 0.01545 -0.00619
42 0.16460 -0.24959 -0.40781 0.00378 0.00066 0.05122
43 0.21649 0.07511 0.01669 -0.02853 -0.00884 0.01822
44 0.04770 0.10832 -0.02638 0.01055 0.01375 -0.01061
45 -0.47142 -0.41986 0.04054 -0.00433 -0.02164 0.00068
46 0.21020 0.21071 -0.00770 -0.00496 0.00666 0.01660
47 0.47296 0.37193 -0.02793 -0.01603 0.00522 -0.00041
48 0.03632 0.03189 0.01228 0.00595 0.00227 0.00626
49 0.13383 -0.13161 0.11840 -0.01136 -0.01270 0.02969
50 -0.26843 0.26587 -0.24455 0.01911 0.04876 -0.08012
51 -0.19804 0.20740 -0.18518 0.00264 0.04077 -0.06164
52 0.03533 -0.02574 0.03543 0.42882 0.00407 -0.00346
53 0.01388 -0.01610 0.01893 0.49082 -0.00295 -0.00284
54 -0.02058 0.01379 -0.01846 -0.13542 0.00044 -0.00050
55 0.00390 0.01845 -0.00731 0.54451 -0.00464 -0.00136
56 -0.00837 -0.00069 -0.00355 -0.07987 0.00156 -0.00138
57 0.00621 -0.01741 0.01411 0.39583 0.00331 -0.00596
49 50 51 52 53 54
Frequency 3088.88 3096.30 3132.87 3151.70 3199.36 3564.84
1 0.00012 -0.00039 0.00015 -0.00001 0.00016 -0.00129
2 -0.00015 0.00008 -0.00032 -0.00047 0.00058 0.00473
3 0.00005 0.00009 -0.00009 -0.00007 -0.00006 0.00295
4 0.00026 0.00024 -0.00036 0.00041 0.00002 0.00006
5 0.00007 -0.00009 0.00023 0.00071 -0.00247 0.00020
6 -0.00051 -0.00022 -0.00002 -0.00033 0.00016 -0.00013
7 -0.00004 0.00003 0.00010 0.00010 -0.00018 -0.00003
8 0.00011 0.00002 0.00006 -0.00029 0.00081 -0.00016
9 0.00011 0.00004 0.00005 -0.00033 0.00014 0.00004
10 -0.00168 0.00125 0.00900 0.03975 -0.00095 0.00021
11 0.00199 0.00274 0.00810 0.00786 -0.08903 -0.00037
12 -0.00203 0.00139 0.01029 0.04997 0.01153 0.00002
13 -0.03000 -0.01663 -0.00998 0.00166 -0.00186 0.00015
14 -0.02672 -0.02623 -0.05660 0.01285 -0.00594 0.00003
15 0.04554 0.00804 -0.06257 0.01612 -0.00306 0.00037
16 0.00704 -0.01526 0.00321 0.00012 -0.00048 0.00129
17 -0.00482 0.00887 -0.00278 0.00056 0.00015 -0.00110
18 -0.03330 0.06861 -0.01642 0.00000 -0.00005 -0.00206
19 -0.09017 0.18110 -0.03884 -0.00112 0.00024 0.00207
20 0.05452 -0.10801 0.02318 0.00032 -0.00026 -0.00038
21 0.39836 -0.81382 0.18811 -0.00154 -0.00113 0.00866
22 0.00035 -0.00106 0.00023 0.00032 -0.00010 -0.00273
23 0.00031 0.00027 0.00057 0.00003 0.00011 0.00031
24 -0.00033 0.00127 -0.00053 -0.00019 0.00010 0.00142
25 -0.00027 0.00045 -0.00033 -0.00055 0.00023 0.00113
26 -0.00014 0.00003 0.00003 0.00023 -0.00035 0.00020
27 0.00017 -0.00034 0.00011 -0.00011 0.00013 -0.00045
28 0.00074 -0.00089 0.00045 0.00048 0.00032 -0.01137
29 0.00065 -0.00128 0.00052 0.00031 0.00019 -0.00684
30 -0.00003 -0.00023 0.00022 -0.00001 -0.00006 0.00109
31 0.00023 -0.00019 -0.00009 -0.00019 0.00007 -0.04086
32 -0.00039 0.00037 -0.00012 -0.00029 0.00008 -0.02399
33 0.00067 -0.00107 0.00055 -0.00010 0.00004 -0.02577
34 -0.00049 0.00229 -0.00098 -0.00002 0.00074 0.01892
35 0.00096 0.00008 0.00255 0.00217 0.00081 -0.07338
36 0.00005 -0.00094 0.00179 0.00182 -0.00416 -0.04644
37 0.01004 -0.00019 -0.02788 -0.19233 -0.23452 -0.00024
38 -0.03385 -0.00070 0.07421 0.49744 0.57441 0.00054
39 0.02213 0.00133 -0.04354 -0.31203 -0.37503 -0.00019
40 0.00602 -0.01544 -0.07942 -0.28145 0.24351 0.00093
41 0.01208 -0.03496 -0.17584 -0.59724 0.49951 0.00224
42 0.00373 -0.01654 -0.08014 -0.26950 0.23528 0.00089
43 0.16673 0.14463 0.26521 -0.06075 0.03050 -0.00044
44 0.40477 0.34238 0.62527 -0.13873 0.06358 -0.00030
45 0.16342 0.13244 0.22714 -0.05226 0.02400 -0.00187
46 0.18889 0.05570 -0.14351 0.04196 -0.00412 -0.00006
47 -0.08785 -0.02869 0.05092 -0.01477 0.00191 0.00078
48 -0.70731 -0.22664 0.52377 -0.14034 0.01438 -0.00063
49 -0.00320 0.00841 -0.00288 -0.00291 -0.00288 0.19678
50 -0.01446 0.01807 -0.00898 -0.00985 -0.00378 0.10025
51 -0.00706 0.00710 -0.00486 -0.00405 -0.00089 -0.03057
52 0.00174 -0.00001 0.00058 0.00087 -0.00074 0.36482
53 0.00360 -0.00458 0.00155 -0.00040 0.00026 -0.21074
54 -0.00464 0.00519 -0.00073 0.00130 -0.00094 0.57428
55 0.00460 0.00265 0.00351 -0.00001 0.00010 0.18119
56 0.00085 0.00073 0.00197 0.00266 -0.00087 0.55723
57 0.00167 -0.00088 -0.00246 -0.00040 0.00018 -0.19981
55 56 57
Frequency 3583.56 3603.91 3639.26
1 -0.00624 0.01291 0.00006
2 0.02199 -0.04454 -0.00019
3 0.01394 -0.02909 -0.00015
4 0.00019 -0.00021 -0.00001
5 0.00144 -0.00561 -0.00008
6 -0.00020 0.00037 0.00001
7 -0.00009 0.00002 0.00000
8 -0.00083 0.00285 0.00004
9 0.00008 0.00040 0.00001
10 0.00088 0.00052 0.00015
11 -0.00048 0.00031 0.00003
12 0.00040 -0.00010 0.00006
13 -0.00075 -0.00070 -0.00037
14 -0.00058 -0.00014 -0.00044
15 0.00025 -0.00004 0.00000
16 0.00188 0.00084 0.00042
17 0.00026 0.00006 0.00049
18 -0.00145 -0.00046 -0.00039
19 -0.00737 -0.00518 -0.00169
20 0.00093 0.00082 0.00044
21 0.01382 0.00498 0.00545
22 -0.00861 0.00185 -0.00051
23 0.00004 0.00236 -0.00014
24 0.00390 0.00013 -0.00011
25 0.00348 -0.00176 0.00014
26 0.00046 -0.00121 0.00002
27 -0.00141 0.00022 -0.00004
28 -0.04341 -0.02364 -0.00126
29 -0.02571 -0.01284 -0.00074
30 0.00438 0.00318 0.00013
31 0.00984 0.00053 -0.00697
32 0.00589 -0.00032 0.05866
33 0.00827 0.00154 -0.05084
34 0.09096 -0.18990 -0.00092
35 -0.34488 0.71390 0.00333
36 -0.21798 0.45066 0.00211
37 -0.00294 0.00018 -0.00044
38 0.00586 0.00096 0.00075
39 -0.00248 -0.00474 -0.00054
40 -0.00201 -0.00051 -0.00050
41 -0.00459 0.00426 -0.00095
42 -0.00173 -0.00146 -0.00052
43 0.00173 0.00030 0.00182
44 0.00163 -0.00210 0.00179
45 0.00136 0.00128 0.00222
46 -0.00018 0.00172 0.00108
47 0.00054 -0.00061 -0.00086
48 0.00052 -0.00054 -0.00032
49 0.73635 0.37416 0.02008
50 0.38602 0.20013 0.01073
51 -0.10632 -0.05243 -0.00383
52 -0.09980 -0.01229 0.32075
53 0.05791 0.00729 -0.15627
54 -0.15678 -0.01881 0.50533
55 -0.04244 -0.00207 -0.22244
56 -0.12735 -0.00141 -0.65884
57 0.04956 0.00173 0.20245
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -112.919 || -0.006 0.003 0.008
2 -73.236 || 0.050 0.256 -0.055
3 -32.539 || 0.020 0.009 0.081
4 53.050 || 0.043 -0.033 0.108
5 55.252 || -0.011 -0.119 -0.108
6 75.449 || 0.104 -0.083 0.209
7 99.074 || 0.351 0.043 0.073
8 127.484 || -0.187 0.221 0.083
9 133.706 || -0.391 0.032 0.250
10 145.718 || -0.376 0.204 0.150
11 221.211 || -0.010 0.263 -0.350
12 261.244 || 0.230 -0.293 0.027
13 327.148 || -0.197 -0.397 0.150
14 336.873 || -0.278 -0.165 -0.397
15 371.239 || 0.093 -0.599 0.064
16 421.902 || -0.045 -0.047 0.243
17 498.376 || -0.183 -0.107 0.154
18 560.559 || -0.400 0.347 0.172
19 613.617 || -0.297 0.009 -0.294
20 656.912 || -0.277 -0.146 0.226
21 758.850 || 0.716 -0.104 0.446
22 792.284 || -0.577 -0.168 0.200
23 817.158 || 1.369 -0.560 -0.102
24 825.601 || -0.949 -0.259 0.109
25 868.608 || 0.220 -0.427 1.365
26 875.965 || 0.020 0.067 0.313
27 890.624 || 0.791 -0.499 -0.088
28 958.846 || 0.944 -0.822 -0.587
29 998.012 || -0.389 0.039 0.306
30 1055.929 || -0.232 0.286 0.139
31 1073.855 || -0.414 0.553 -0.033
32 1137.011 || -0.378 -0.435 -0.092
33 1185.097 || -0.023 0.476 -0.673
34 1193.138 || 0.227 -0.165 -0.216
35 1258.093 || -0.133 0.501 -0.467
36 1290.368 || 0.476 -0.005 -0.516
37 1312.143 || -0.033 0.330 -0.202
38 1355.909 || -0.547 -0.076 0.170
39 1368.200 || -0.134 0.059 0.427
40 1388.658 || 0.011 -0.711 -0.118
41 1400.045 || -0.085 -0.398 -0.547
42 1438.716 || -1.174 -1.062 1.957
43 1493.892 || 0.715 -1.307 -0.564
44 1508.398 || -0.641 1.739 0.330
45 1516.010 || 0.079 -1.251 -0.799
46 1667.522 || 0.800 0.527 0.355
47 1842.798 || 2.762 -0.446 -1.401
48 1887.195 || -0.065 -2.794 -0.890
49 3088.878 || -0.226 -0.138 0.193
50 3096.301 || -0.397 -0.135 0.269
51 3132.872 || -0.003 -0.246 -0.310
52 3151.698 || 0.194 -0.006 0.212
53 3199.363 || -0.043 -0.300 0.012
54 3564.842 || 1.180 0.251 -0.001
55 3583.556 || 2.450 -0.031 -0.759
56 3603.914 || -0.594 3.271 1.251
57 3639.257 || 0.152 -0.414 0.486
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -112.919 || 0.000005 0.000 0.005 0.001
2 -73.236 || 0.003082 0.071 3.005 0.559
3 -32.539 || 0.000305 0.007 0.298 0.055
4 53.050 || 0.000630 0.015 0.614 0.114
5 55.252 || 0.001120 0.026 1.092 0.203
6 75.449 || 0.002658 0.061 2.592 0.482
7 99.074 || 0.005653 0.130 5.511 1.024
8 127.484 || 0.003924 0.091 3.826 0.711
9 133.706 || 0.009366 0.216 9.130 1.697
10 145.718 || 0.008902 0.205 8.678 1.613
11 221.211 || 0.008326 0.192 8.116 1.509
12 261.244 || 0.006027 0.139 5.875 1.092
13 327.148 || 0.009496 0.219 9.257 1.721
14 336.873 || 0.011360 0.262 11.075 2.059
15 371.239 || 0.016096 0.371 15.691 2.917
16 421.902 || 0.002732 0.063 2.663 0.495
17 498.376 || 0.002979 0.069 2.904 0.540
18 560.559 || 0.013414 0.309 13.076 2.431
19 613.617 || 0.007570 0.175 7.380 1.372
20 656.912 || 0.006472 0.149 6.309 1.173
21 758.850 || 0.031278 0.722 30.491 5.668
22 792.284 || 0.017366 0.401 16.929 3.147
23 817.158 || 0.095298 2.199 92.901 17.270
24 825.601 || 0.042465 0.980 41.397 7.696
25 868.608 || 0.090716 2.093 88.434 16.440
26 875.965 || 0.004458 0.103 4.346 0.808
27 890.624 || 0.038208 0.881 37.247 6.924
28 958.846 || 0.082862 1.912 80.778 15.017
29 998.012 || 0.010680 0.246 10.412 1.936
30 1055.929 || 0.006715 0.155 6.546 1.217
31 1073.855 || 0.020745 0.479 20.223 3.760
32 1137.011 || 0.014773 0.341 14.401 2.677
33 1185.097 || 0.029475 0.680 28.734 5.342
34 1193.138 || 0.005435 0.125 5.299 0.985
35 1258.093 || 0.021098 0.487 20.567 3.823
36 1290.368 || 0.021373 0.493 20.835 3.873
37 1312.143 || 0.006514 0.150 6.350 1.180
38 1355.909 || 0.014456 0.334 14.092 2.620
39 1368.200 || 0.008829 0.204 8.607 1.600
40 1388.658 || 0.022553 0.520 21.986 4.087
41 1400.045 || 0.020120 0.464 19.614 3.646
42 1438.716 || 0.274519 6.333 267.615 49.750
43 1493.892 || 0.109928 2.536 107.163 19.922
44 1508.398 || 0.153673 3.545 149.808 27.849
45 1516.010 || 0.095812 2.210 93.403 17.364
46 1667.522 || 0.045261 1.044 44.123 8.202
47 1842.798 || 0.424403 9.791 413.729 76.913
48 1887.195 || 0.372797 8.601 363.421 67.560
49 3088.878 || 0.004646 0.107 4.530 0.842
50 3096.301 || 0.010744 0.248 10.474 1.947
51 3132.872 || 0.006781 0.156 6.611 1.229
52 3151.698 || 0.003571 0.082 3.482 0.647
53 3199.363 || 0.003983 0.092 3.882 0.722
54 3564.842 || 0.063046 1.455 61.461 11.426
55 3583.556 || 0.285130 6.578 277.959 51.673
56 3603.914 || 0.546761 12.614 533.010 99.087
57 3639.257 || 0.018666 0.431 18.197 3.383
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:8.8038D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.43158D+00
2 -3.40777D+00 4.08001D+01
3 -7.85006D+00 3.97492D+00 2.39602D+01
4 -5.30710D+00 -2.69765D+00 3.48128D+00 2.40469D+01
5 -1.26120D+00 -1.51776D+01 4.74897D+00 -3.65274D+00 7.98117D+01
6 3.33383D+00 9.03480D+00 -1.49470D+01 -9.68374D+00 1.45227D+01 5.27611D+01
7 1.08715D+00 -5.99768D-01 -3.38173D-01 -6.98668D+00 5.65728D+00 3.30263D+00 3.13398D+00
8 2.37101D-01 -7.00169D+00 -2.97821D-01 5.20657D+00 -4.62370D+01 -1.96528D+01 -4.95971D+00 4.78403D+01
9 -3.89885D-01 1.08143D+00 2.29111D+00 3.19060D+00 -1.92134D+01 -1.79605D+01 -3.40789D+00 1.83422D+01 1.49605D+01
10 1.10980D+00 -3.16178D-01 8.29388D-01 -8.15844D+00 2.27933D-01 1.59574D+00 1.36788D+00 4.60558D-01 7.26089D-01 3.80791D+01
11 -8.76683D-01 -4.90917D-01 2.46170D+00 -8.28592D-02 -6.71568D+00 -2.96495D-01 1.07048D+00 -1.24792D+00 -3.27953D+00 1.22413D+00
12 7.59133D-01 6.46154D-01 -1.60348D+00 1.93991D+00 -4.05258D-01 -1.49853D+01 8.12117D-01 -1.42500D+00 -1.36349D+00 3.30962D+00
13 8.14343D-02 1.71488D-01 -1.94223D-01 -1.40263D+00 2.87718D-01 1.44548D+00 1.40914D-01 -3.22209D-01 -3.01052D-01 -1.54058D+01
14 6.09850D-02 -1.64037D-02 1.10220D-01 4.15710D-01 -2.58166D-01 -1.03381D-01 -9.43122D-02 3.08407D-02 -9.11732D-02 1.11309D-01
15 -3.41388D-01 1.39026D-01 -2.35827D-01 3.21994D+00 4.11064D-02 4.11117D-01 -2.96855D-01 -1.42017D-01 -3.42285D-01 1.00119D+00
16 -1.34567D-01 5.74674D-02 4.09170D-02 -1.19773D-01 1.43587D-01 -6.74126D-02 1.38697D-02 2.33323D-02 1.05191D-02 -1.35067D+00
17 -6.63585D-02 -9.93061D-04 4.21212D-02 1.18780D-02 -2.12925D-02 -1.53587D-01 -8.66854D-03 9.75508D-02 8.76215D-02 3.83659D-01
18 -1.42593D-01 6.56732D-02 -1.76715D-01 1.46281D-01 -3.93543D-01 4.29300D-01 1.68110D-02 6.00979D-02 -1.08286D-01 -1.14947D-03
19 -2.22343D-01 -3.57789D-01 4.43343D-01 -3.97071D-01 1.22599D+00 -3.20496D-01 5.36973D-02 -3.82734D-01 -7.34728D-02 2.07165D-01
20 -9.08346D-03 -3.02001D-01 1.29708D-01 3.88110D-01 3.80626D-01 -7.99885D-02 -1.52008D-01 2.42459D-02 2.32929D-03 -4.07849D-02
21 4.13127D-01 -1.59524D-01 9.18010D-02 -3.95736D-01 4.68348D-01 1.13656D-01 -1.14673D-01 1.11049D-01 3.03281D-02 1.98947D-01
22 2.73822D-01 -1.27903D+00 -8.51949D-02 1.93389D-01 1.03765D+00 -5.20516D-01 -4.02859D-02 -6.78210D-01 -2.67296D-02 1.26849D-01
23 -7.04509D-02 -5.24240D-01 -4.58585D-02 2.14693D-01 2.03623D-01 -4.18465D-01 -7.15810D-02 9.93355D-03 1.42249D-01 1.16609D-01
24 -8.35829D-02 3.09318D-01 -3.57482D-02 -1.33021D-02 -5.01593D-01 1.12707D-01 9.23227D-03 2.48303D-01 3.74349D-02 -5.10259D-02
25 -6.86486D-02 1.23910D+00 1.51378D-01 -1.45799D-01 -1.02266D+00 5.28089D-01 8.50494D-02 3.97435D-01 -5.20874D-02 -1.71701D-01
26 4.21606D-01 -4.43938D-01 -3.12723D-01 2.02343D-02 3.83239D-01 -9.15005D-02 -1.23903D-02 -8.72790D-02 -1.21779D-02 6.85716D-02
27 2.64986D-01 -9.58005D-01 5.69829D-02 1.78570D-01 8.03593D-01 -5.41999D-01 -7.18026D-02 -2.60601D-01 9.68625D-02 -5.63205D-02
28 -6.10847D-02 5.62480D-01 1.65824D-04 -6.20938D-02 -5.17141D-01 2.09660D-01 5.90482D-02 1.87488D-01 -4.45163D-03 -8.18668D-02
29 2.97904D-02 -3.29848D-02 4.30269D-02 -6.13296D-02 1.61704D-01 6.43450D-02 3.06280D-03 -2.54413D-02 -2.98994D-02 9.43364D-03
30 2.91713D-02 -2.60389D-01 6.08607D-03 -1.58632D-02 2.75484D-01 -7.34889D-02 -3.63013D-04 -8.73914D-02 4.01362D-02 1.12044D-01
31 -6.62824D-02 6.95944D-02 2.01219D-02 9.85579D-02 -2.26612D-01 -1.29947D-01 3.02285D-02 5.20897D-02 6.00737D-02 9.61310D-03
32 -7.35076D-03 1.39742D-01 -2.78375D-02 -9.48232D-02 -8.75814D-02 2.30590D-01 1.85798D-02 5.76198D-02 -4.07946D-02 9.09433D-02
33 1.00561D-01 -5.05247D-02 9.63502D-02 -5.83430D-02 8.59907D-02 -1.89200D-01 -1.25839D-03 2.82837D-02 8.02655D-02 -7.48804D-02
34 -1.15915D+01 2.12726D+01 1.68899D+01 -7.13844D-01 5.19435D-01 -3.19075D+00 1.37905D+00 -1.88198D+00 6.87899D-01 -5.07363D-01
35 1.86528D+01 -7.50008D+01 -4.03529D+01 1.45779D+00 -1.36926D+01 -4.16078D+00 -1.92866D-01 1.32769D+00 1.28131D+00 2.42297D-02
36 1.73072D+01 -4.97247D+01 -4.57392D+01 -3.35165D+00 3.20195D+00 6.71212D+00 7.46390D-01 3.30591D+00 -2.91796D-01 6.25519D-01
37 -1.03035D-01 -1.39167D-01 9.39193D-01 7.49753D-01 -2.64395D+00 1.25576D+00 -7.54535D-02 -1.16514D-01 -4.59495D-02 -2.11573D+01
38 1.56079D-01 -1.43781D-01 2.23008D-01 -9.32112D-01 1.02007D+00 -1.78582D-01 -5.85428D-02 2.43518D-01 -4.69563D-01 2.08186D+01
39 8.21021D-01 1.34371D-01 -1.70156D+00 -3.28241D+00 8.58915D+00 -4.75393D+00 2.26669D-01 -3.03222D-01 9.03486D-01 -1.36563D+01
40 -3.67646D-02 2.92915D-01 -1.14928D-01 1.24569D+00 2.22384D+00 2.70774D-01 -2.70769D-01 3.50220D-01 1.04374D+00 -2.62194D+01
41 1.76177D-01 -5.09348D-02 3.70921D-01 3.57012D-01 -1.43514D+00 -6.00776D-01 -2.03213D-01 5.97662D-01 -2.70672D-01 -2.70444D+01
42 3.43692D-01 5.98571D-01 3.58886D-01 -4.82192D+00 -8.29988D+00 -1.69163D+00 1.09781D+00 -5.32714D-01 -1.72024D+00 -1.25038D+01
43 -9.34750D-03 5.75452D-02 2.27329D-01 1.84936D-01 -9.24507D-01 -6.91381D-01 1.42267D-01 4.59140D-01 8.00978D-02 -5.17131D+00
44 -1.06046D-01 -1.42502D-01 1.50400D-01 -1.14990D-01 3.00757D-01 5.04608D-02 -5.12262D-02 1.49040D-01 1.14598D-01 -8.55142D-02
45 1.24673D-01 -4.22739D-03 -1.28781D-01 1.32189D-01 3.89574D-01 3.18061D-01 -2.05211D-01 4.59409D-02 4.70006D-02 1.39193D-01
46 2.58370D-01 -1.80113D-01 4.60158D-01 -1.87524D+00 -3.12793D-01 -1.58887D+00 2.67103D-01 3.42827D-01 4.97274D-01 -3.98723D+00
47 -3.12501D-02 -4.07915D-02 2.48671D-02 2.27592D-02 3.60564D-01 1.23842D-01 8.29918D-03 1.48431D-01 2.55859D-02 -1.33973D-01
48 9.17700D-02 -1.26615D-02 -1.78439D-02 -9.49010D-02 -1.29561D-01 3.22435D-01 4.77401D-03 1.74807D-01 1.00161D-01 4.76040D-01
49 2.07147D-01 1.37454D+00 -9.07664D-01 4.48433D-02 -3.60578D+00 3.53481D-01 -8.94314D-02 1.40473D+00 5.85733D-01 2.25861D+00
50 -1.99885D-01 -1.61948D+00 7.38532D-01 -8.58797D-03 3.70142D+00 -5.38514D-01 1.45224D-01 -1.61814D+00 -6.30466D-01 -2.24895D+00
51 -1.84382D-01 -1.41919D+00 7.75519D-01 -3.08924D-02 3.47674D+00 -6.22730D-01 1.90582D-01 -1.44509D+00 -5.36208D-01 -2.09846D+00
52 2.85420D-02 2.52597D-02 3.86773D-02 1.22792D-02 9.86552D-03 -2.12894D-01 3.23569D-02 -5.77125D-02 1.85554D-02 -1.20388D-01
53 -1.36490D-01 -4.77420D-02 7.82025D-03 -2.51645D-03 1.35232D-01 1.57864D-01 1.37444D-02 3.09819D-02 1.11214D-02 2.22323D-01
54 1.04002D-01 1.04067D-01 -1.00156D-01 -3.65760D-02 -2.91954D-01 -3.90127D-03 1.28047D-02 1.10988D-01 4.71849D-02 3.84426D-01
55 -1.47375D-02 2.05935D-01 -8.58813D-02 -5.35367D-02 -2.77317D-01 1.80949D-01 5.15686D-02 -1.19898D-02 -8.32392D-02 -6.16598D-02
56 -3.18424D-03 1.62380D-02 -1.18633D-02 2.85275D-02 8.33540D-02 1.64722D-02 -6.28979D-03 1.31882D-02 1.15429D-02 1.42610D-01
57 9.37173D-02 2.02819D-01 -7.30757D-02 2.31532D-02 -1.67379D-01 2.21343D-01 -7.36138D-03 8.53914D-02 -4.63228D-02 9.34941D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.47606D+01
12 -1.26117D+00 4.32999D+01
13 -8.84161D-04 2.94681D-01 4.09520D+01
14 -6.56993D+00 4.54246D-02 3.04970D+00 4.50970D+01
15 6.07160D-02 -6.58825D+00 -1.67564D+00 4.36730D+00 4.78796D+01
16 1.95088D+00 -1.26658D+00 -7.49206D+00 2.94053D+00 -1.92489D+00 4.25927D+01
17 -1.79686D-02 -1.18618D-01 9.30656D-01 -1.07713D+01 3.10626D+00 6.68628D-01 3.91130D+01
18 -4.85547D-01 7.77674D-02 -1.07938D+00 3.76263D+00 -9.21330D+00 -4.40348D+00 1.67931D+00 5.00564D+01
19 -1.08699D-01 7.97505D-03 1.07870D+00 -5.29547D-01 -4.57320D+00 -1.73765D+01 1.11619D+00 1.44847D+01 7.45244D+01
20 1.91709D-01 -1.24204D-01 -1.32928D+00 7.17431D-01 7.55079D+00 1.19594D+00 -1.51933D+01 -1.02082D+01 -6.31869D+00 6.04810D+01
21 -7.49911D-02 6.05818D-02 1.35002D-01 -1.15406D-02 -5.11773D+00 1.52473D+01 -9.93221D+00 -8.60591D+01 -5.83560D+01 3.52062D+01
22 1.65448D-01 1.31082D-01 1.20986D+00 1.09228D+00 8.66961D-01 -6.98000D+00 -8.86797D-01 -1.23141D+00 1.41367D+00 1.74065D+00
23 6.30866D-02 2.51350D-02 2.96900D-01 -2.85686D+00 9.36148D-02 -2.87793D+00 -1.26097D+01 -2.10038D+00 6.83106D-01 -1.24218D+00
24 -6.64891D-02 -1.59495D-01 9.17599D-01 1.38716D+00 8.55731D-01 -1.33223D+00 -2.40527D+00 -8.73197D+00 -2.66985D+00 -9.74577D+00
25 -3.93521D-02 -2.45646D-01 -5.04205D-01 2.25169D-02 -2.70842D-01 -1.07230D+00 -1.19405D+00 1.07855D+00 -1.00104D-01 8.26569D-02
26 -1.80153D-01 9.17266D-02 -7.10244D-02 2.33532D-01 -4.10047D-03 -2.29675D+00 8.41651D-02 4.41319D-01 -1.22128D-01 4.45210D-02
27 6.05763D-02 -1.07626D-02 -1.22701D-01 -2.23144D-01 2.85438D-03 -7.62506D-03 -1.78420D-01 1.15340D+00 -1.31194D-02 8.67104D-01
28 3.56365D-02 -5.93770D-02 4.59689D-02 -1.01104D-01 -8.05503D-03 -7.02278D-02 2.43949D-02 6.05786D-01 3.88935D-01 4.12856D-02
29 9.74294D-03 9.69841D-03 -1.57035D-01 -3.07155D-02 -2.04703D-01 1.28594D+00 -1.28735D+00 -2.42182D+00 -7.40682D-01 -1.57643D+00
30 1.97478D-02 1.11811D-01 -3.16764D-01 -2.85838D-01 -3.67243D-01 1.19320D+00 -1.38441D+00 8.40995D-02 -1.76248D-01 -7.38636D-02
31 2.49692D-01 -1.55105D-01 -2.35966D+00 8.23966D-02 -4.08173D-02 -1.64427D+01 9.78104D-01 3.18142D+00 -5.34344D+00 -3.27386D-01
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35 7.61416D-01 -1.18039D-01 -6.64090D-01 -3.65435D-02 -2.09220D-01 -7.25147D-03 5.00318D-02 3.67511D-01 -7.42373D-01 1.67881D-01
36 1.01853D+00 -4.90237D-01 -9.41883D-02 -1.41032D-01 -2.71979D-01 9.24812D-02 1.12732D-01 1.97531D-01 -6.94169D-01 -1.66539D-01
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46 1.30525D+00 9.61082D+00 -1.84373D+01 1.87241D+00 1.91330D+01 5.90159D-01 -3.56048D-01 -3.98307D+00 -1.35257D+00 2.33459D+00
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51 2.46736D-01 -1.34271D-02 1.46848D+00 9.69775D-01 -5.41688D-01 -7.98016D-01 -1.84508D+00 5.51170D-01 6.03790D-01 -9.70165D-01
52 4.44480D-01 -2.38794D-01 -1.73182D+00 -4.72998D-01 5.33890D-01 -5.68228D+00 2.65930D+00 -8.79040D+00 2.15302D+00 5.58416D-01
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55 1.39629D-01 1.22522D-02 4.28252D-01 -5.82234D-01 8.21877D-02 -4.27173D+00 -9.99117D+00 2.58506D+00 -1.50573D+00 -3.27031D-01
56 -2.13080D-01 6.10817D-03 8.48255D-01 5.61559D-01 2.99880D-01 3.86094D-01 -1.13544D-01 -1.68019D+00 1.72290D+00 -4.02517D-03
57 2.82428D-02 -2.99538D-01 -7.56972D-01 -2.23300D-03 5.83882D-01 2.21853D+00 1.19763D+00 -1.88532D+00 1.58178D+00 6.61379D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 3.19083D+02
22 7.38394D-01 7.77154D+01
23 -3.50510D-01 1.41443D+01 4.69631D+01
24 -3.15187D+00 -2.02049D+01 7.38853D+00 3.49385D+01
25 -1.78608D-01 -4.49470D+01 -1.53726D+01 1.04083D+01 4.52706D+01
26 1.78193D-01 -1.53988D+01 -1.38478D+01 3.11693D+00 1.36595D+01 1.16128D+01
27 6.63900D-01 1.08700D+01 3.20172D+00 -9.56733D+00 -1.31942D+01 -2.20896D+00 8.02360D+00
28 -7.21616D-02 -1.15643D+01 5.68420D+00 6.56677D+00 -5.40945D+00 1.80416D+00 4.00398D+00 3.54399D+01
29 -1.56847D-01 3.04107D+00 -1.54911D+01 -7.43913D+00 4.48825D-01 2.05692D+00 4.17137D-01 6.93243D+00 2.36987D+01
30 2.31490D-01 5.09771D+00 -8.89640D+00 -1.20571D+01 3.23588D+00 -2.12092D-01 -7.16325D-01 -1.06751D+01 9.03236D+00 1.28101D+01
31 6.70809D-01 -1.83719D+00 -5.75213D-01 -1.12964D-01 -2.54581D-01 -3.95690D-01 -1.64921D-02 -2.34040D-01 -3.30247D-01 3.01621D-02
32 1.46029D-01 -1.61400D+00 -3.90990D-01 -4.70008D-02 -7.12760D-01 -4.28718D-01 6.26715D-02 -1.39741D+00 -5.56390D-01 -4.96042D-02
33 8.41438D-01 4.62627D-01 -3.15313D-01 -3.09567D-01 -2.78862D-01 1.34516D-02 2.59443D-01 -6.44038D-01 -2.61682D-01 3.44498D-01
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38 1.79038D-01 -3.29746D-01 3.02531D-01 1.90295D-02 7.79735D-02 -3.24456D-01 1.87158D-01 1.21084D-01 -4.52830D-02 4.14825D-03
39 -1.74303D-02 -1.25534D-01 2.17839D-03 -8.34569D-03 1.23064D-01 -3.36494D-02 9.05202D-02 7.91977D-02 -2.08139D-02 -5.50878D-03
40 -3.52615D-01 -6.90791D-01 3.00246D-01 -3.69088D-02 5.90765D-01 2.07284D-01 2.22425D-02 1.24215D-01 -2.17475D-02 -5.71975D-02
41 -2.01926D-01 5.64479D-01 -1.28298D-01 -1.74094D-02 3.55790D-01 -1.07790D+00 4.23475D-01 -1.04995D-01 6.97102D-02 1.13752D-01
42 -2.12605D-01 -1.00222D+00 -5.42069D-02 4.11191D-01 3.86530D-01 2.03420D-01 -9.04100D-02 2.61700D-01 -6.80865D-02 -2.73932D-01
43 2.46392D-01 -8.24811D-01 9.79382D-02 -5.51611D-01 4.24984D-01 3.94293D-02 5.20973D-02 9.15718D-02 7.72882D-02 2.10223D-01
44 5.27595D-02 1.30582D+00 1.87632D-01 1.10775D+00 -4.57023D-01 -8.41480D-02 -7.55180D-02 4.51066D-02 -1.18836D-01 -2.73522D-01
45 1.12504D+00 -1.15976D+00 2.82175D-01 -1.00039D+00 3.58951D-01 -9.55954D-03 1.42681D-01 5.01591D-02 1.86023D-01 5.24203D-01
46 -1.31020D+00 1.84190D-01 -2.35289D-01 1.38550D-01 2.09143D-01 -1.81359D-02 -8.34625D-02 -7.59954D-02 -1.79754D-02 -8.70199D-03
47 2.73239D+00 1.39674D-01 5.92707D-01 3.52305D-01 -2.17867D-01 -1.78694D-01 -5.96617D-02 2.76269D-02 -1.25993D-02 -8.40161D-02
48 -2.75909D-01 1.64241D-01 -2.13352D-01 -3.35843D-01 -2.80152D-02 9.13989D-02 7.65397D-02 -1.41593D-01 1.26890D-01 2.64084D-01
49 3.07288D+00 -1.23419D+01 -1.21554D+00 4.44318D+00 5.77136D-01 8.67966D-02 4.53815D-01 -8.07125D+01 -4.13952D+01 9.41995D+00
50 -3.77205D+00 9.56945D-01 8.03492D+00 4.68969D+00 4.41659D+00 -5.13332D-01 -3.28756D+00 -4.78933D+01 -4.07046D+01 1.06145D+00
51 -3.69165D+00 6.09475D+00 5.84043D+00 -2.24779D-02 2.97371D+00 -1.41242D+00 -4.60515D-01 5.64856D+00 -1.67063D+00 -8.83811D+00
52 -2.63630D-02 -4.08301D-01 2.56261D-01 1.82431D-02 2.29123D-01 -3.55580D-03 -1.38323D-02 1.38809D-01 5.07458D-02 -1.02657D-01
53 3.39012D-01 8.38843D-02 4.76670D-01 -1.86891D-01 -1.53024D-01 -1.79680D-01 -4.43233D-02 -1.13770D-01 -5.56664D-01 2.30083D-01
54 1.63114D+00 -9.02076D-01 2.13911D-02 8.33358D-02 3.07896D-01 7.66813D-02 -3.56115D-02 1.79189D-01 -3.57689D-01 2.57268D-02
55 6.77888D-03 -1.46355D+00 9.01691D-01 1.02564D+00 -2.16725D-01 -5.59150D-01 -2.19320D-01 4.48536D-01 -4.00189D-02 -2.08287D-02
56 -3.63526D-01 4.52696D-01 4.81446D-02 7.23043D-02 -8.57883D-02 1.15049D-01 -2.32592D-02 -3.48457D-01 -1.20808D-01 -1.47869D-01
57 2.18413D-01 -2.06278D-02 -4.14983D-01 -6.11454D-01 -4.89921D-01 -2.58168D-01 2.85518D-01 -9.12824D-01 -4.58743D-01 -1.08416D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 3.84505D+01
32 6.44479D+00 3.84373D+01
33 8.59943D+00 -1.61845D+01 3.22437D+01
34 3.30003D-01 2.25989D-01 -2.51544D-01 4.77566D+01
35 -1.53176D-01 -5.71067D-01 -1.14204D-01 -7.20010D+01 3.38656D+02
36 -1.70807D-01 -2.93443D-01 -1.62504D-01 -5.76249D+01 1.67035D+02 1.67971D+02
37 -2.19434D-01 3.47601D-01 -3.25894D-01 -2.72321D-01 8.50255D-01 1.14848D-02 8.43361D+01
38 -1.08459D-01 4.62128D-02 2.19365D-02 5.44517D-02 8.52563D-02 -7.89057D-01 -7.75492D+01 2.43676D+02
39 6.04335D-02 -4.80520D-02 7.17509D-02 2.19994D-01 -1.72844D+00 -5.25023D-01 4.81716D+01 -1.24572D+02 1.31733D+02
40 4.77784D-02 1.06927D-01 5.82212D-02 6.34517D-01 1.13219D-01 -2.24756D-01 4.67041D+00 8.05757D+00 5.84295D+00 1.02363D+02
41 -1.65729D-02 -6.07209D-02 -2.43032D-02 -3.99850D-01 9.33378D-01 9.49988D-01 -9.54639D+00 -1.83748D+01 -9.95608D+00 9.95254D+01
42 -9.07487D-03 5.55656D-03 -2.09461D-02 -2.61166D-01 4.40717D-01 -2.62599D+00 8.46169D+00 1.28344D+01 7.54477D+00 4.50952D+01
43 5.67963D-01 2.46123D-01 -7.67388D-02 -1.35899D-01 3.83464D-01 -3.69804D-01 1.22967D+00 8.08944D-02 -2.63791D-01 -6.18355D+00
44 -5.13918D-01 5.45150D-01 5.39241D-02 3.01357D-01 -4.31934D-01 -2.87421D-01 -2.53313D-01 7.28564D-01 3.21619D-02 8.87677D-01
45 3.32932D-01 -1.45132D-01 6.48991D-02 -3.19342D-01 3.91569D-01 1.16425D-01 -5.11187D-01 -2.56608D-01 -5.00006D-02 6.79840D-01
46 3.73180D-01 -5.96283D-02 -2.36492D-02 -4.31667D-01 6.77499D-01 2.15119D-01 1.33708D+00 4.06085D-01 -2.19102D-01 1.59062D+00
47 -4.04685D-01 1.61637D-01 -3.31258D-01 2.96811D-01 -3.14675D-01 -5.43443D-02 1.11471D-01 -1.45317D-01 -4.49020D-01 4.29448D-02
48 6.05328D-02 -1.22317D-01 4.28109D-01 -1.82958D-01 -1.51856D-01 -1.07225D-01 4.51862D-01 -1.40773D-01 2.46127D-01 2.34428D-01
49 -2.63756D+00 1.40504D+00 5.07405D-01 -9.50499D-01 9.99700D-01 8.67650D-01 -4.09397D-01 9.45739D-01 -8.29016D-01 -6.97060D-01
50 2.46605D+00 7.80569D-01 1.15204D+00 -3.97429D-01 1.86877D+00 8.84048D-01 6.57957D-03 -1.00330D+00 7.49309D-01 1.21408D-02
51 1.55651D+00 1.60163D+00 -1.49937D+00 4.02475D-01 1.60605D-01 5.11338D-01 -3.03751D-02 -9.41365D-01 7.99141D-01 1.60888D-01
52 -4.00793D+01 1.06294D+01 -4.08536D+01 -2.08954D-01 2.26432D-01 1.31307D-02 -5.22472D-01 -8.12460D-02 1.63997D-01 2.59591D-02
53 6.68230D+00 -1.61832D+01 2.04449D+01 -4.50705D-03 3.14908D-02 6.77290D-02 -3.71707D-02 1.26232D-01 -4.44033D-02 -1.42010D-01
54 -4.78363D+01 3.06760D+01 -8.28670D+01 -1.51654D-01 1.93663D-01 1.17418D-01 2.27600D-01 2.43439D-02 -1.12848D-01 4.05834D-02
55 -2.34274D+01 -2.62343D+01 5.45099D+00 2.39329D-01 -2.36428D-01 -9.13548D-02 1.21398D-01 -5.48216D-02 1.24931D-01 3.82013D-01
56 -3.09941D+01 -1.00411D+02 3.46819D+01 -2.32030D-01 2.65811D-02 8.30810D-02 9.73592D-02 -9.51207D-02 2.84806D-02 -9.47004D-02
57 3.44284D+00 2.40853D+01 -1.44062D+01 8.09719D-02 -3.20197D-01 -2.66994D-01 -1.58942D-01 1.26766D-01 -1.10554D-01 -2.81312D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.61621D+02
42 9.55238D+01 9.88770D+01
43 8.81824D-01 1.22289D+00 9.51894D+01
44 5.49709D-01 -3.54119D-01 9.03697D+01 2.73025D+02
45 3.71953D-01 7.87002D-01 3.69729D+01 8.12801D+01 8.23713D+01
46 -5.26704D-01 -1.59545D-01 2.88225D+00 -2.52512D-02 -1.16393D+01 7.33343D+01
47 9.53200D-02 4.29224D-01 7.97433D+00 -2.19331D+00 -2.66348D+01 -1.05862D+01 5.55285D+01
48 1.25622D-01 3.07615D-01 2.03102D+00 -1.45424D+00 -9.43994D+00 -7.03848D+01 2.89563D+01 3.16871D+02
49 -2.37473D-01 -6.88542D-01 2.08167D-01 9.41406D-02 4.60931D-01 -2.16122D-01 3.11841D-01 -1.43437D-02 3.65928D+02
50 8.74800D-01 7.62319D-01 2.42891D-01 -1.09612D+00 -2.37534D-02 3.44800D-01 -1.21468D-01 4.97745D-01 1.64810D+02 1.37625D+02
51 5.73446D-01 8.22983D-01 -1.39126D-01 -6.49679D-01 -6.68774D-01 -5.06485D-02 3.75311D-01 8.56334D-02 -5.63476D+01 -1.05137D+01
52 1.80777D-01 1.72329D-01 1.61626D-01 4.54731D-02 5.40999D-02 1.21391D-01 -3.41877D-01 -1.72174D-01 -2.22338D-01 -9.52836D-01
53 -1.85595D-01 -5.25914D-02 -5.51747D-02 4.22924D-01 1.95468D-01 -1.64392D-01 -1.32601D-01 -7.53457D-02 -1.04997D+00 2.67360D+00
54 3.88467D-02 -8.69839D-02 9.12041D-02 9.75150D-02 -5.23886D-02 1.24135D-01 -1.78826D-02 1.85621D-01 -1.12267D+00 9.98045D-01
55 1.72266D-01 1.33248D-01 -4.25129D-01 1.40140D+00 2.45482D-01 -1.02652D-01 2.31596D-02 -5.31580D-01 -1.09210D+00 -4.64462D-01
56 1.90944D-01 1.41342D-01 -1.46501D-01 -2.58584D-01 -9.47632D-01 -5.87635D-01 2.79612D-01 -2.52166D-01 1.02076D-01 -2.26283D-01
57 -3.36328D-01 -7.33015D-02 1.98765D-01 -4.48443D-01 5.71360D-01 -3.70148D-01 -6.13613D-01 -6.20630D-01 1.00484D+00 1.78978D+00
51 52 53 54 55 56 57
----- ----- ----- ----- -----
51 4.50901D+01
52 2.05299D-01 1.66269D+02
53 -2.14355D+00 -4.63759D+01 7.01640D+01
54 -2.14367D+00 1.71392D+02 -1.04963D+02 3.12125D+02
55 -9.77426D-01 7.27604D+00 1.97768D+01 -5.03353D+00 1.00073D+02
56 1.85084D+00 -2.93523D+00 -9.37611D+00 -2.18230D+00 1.12961D+02 3.82387D+02
57 3.11436D+00 1.07014D+01 3.13742D+01 -1.03202D+01 -2.59741D+01 -1.22517D+02 6.78274D+01
center of mass
--------------
x = -0.04527407 y = -0.02267856 z = 0.03808587
moments of inertia (a.u.)
------------------
1479.956908631686 515.797743789522 420.588056626824
515.797743789522 1522.366225279922 -315.176083856415
420.588056626824 -315.176083856415 2187.660512382499
Rotational Constants
--------------------
A= 0.076225 cm-1 ( 0.109668 K)
B= 0.029977 cm-1 ( 0.043129 K)
C= 0.025168 cm-1 ( 0.036210 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 98.542 kcal/mol ( 0.157037 au)
Thermal correction to Energy = 104.485 kcal/mol ( 0.166507 au)
Thermal correction to Enthalpy = 105.077 kcal/mol ( 0.167451 au)
Total Entropy = 94.921 cal/mol-K
- Translational = 40.849 cal/mol-K (mol. weight = 147.0531)
- Rotational = 29.705 cal/mol-K (symmetry # = 1)
- Vibrational = 24.367 cal/mol-K
Cv (constant volume heat capacity) = 35.334 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 29.375 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00
1 -0.03493 0.06477 -0.01315 0.03906 0.03221 0.06622
2 -0.00000 -0.01006 0.07647 -0.03650 -0.03230 0.08037
3 -0.02591 -0.00821 -0.07666 -0.02569 0.03013 0.07970
4 -0.03244 0.06817 0.00092 0.03282 -0.03267 0.04768
5 0.01838 -0.01360 0.05848 -0.01572 -0.04516 0.06870
6 0.00349 -0.01279 -0.10085 0.00502 -0.00793 0.05634
7 -0.05908 0.06086 0.00231 0.04204 -0.06240 0.06954
8 0.00582 -0.01113 0.07084 -0.03008 -0.03592 0.07670
9 0.02430 -0.02012 -0.12773 0.03905 -0.03598 0.04434
10 0.00548 0.08160 0.01473 0.01372 -0.06558 -0.00179
11 0.05611 -0.02065 0.02186 0.02617 -0.06949 0.04489
12 0.01004 -0.00775 -0.09173 -0.00643 -0.01474 0.04439
13 0.00856 0.08261 0.01545 0.01233 -0.06630 -0.00533
14 0.07882 -0.01711 0.01040 0.02503 -0.01090 0.03594
15 0.04637 0.00623 -0.07467 -0.02765 -0.05637 -0.00628
16 0.00337 0.07824 0.00030 0.01996 0.00135 0.01683
17 0.06989 -0.01061 0.02565 -0.00125 0.04035 0.04492
18 0.03860 0.01863 -0.04151 -0.06949 -0.04323 -0.01253
19 -0.02418 0.06846 -0.00986 0.03389 0.02587 0.05293
20 0.04324 -0.00527 0.05200 -0.03205 0.06092 0.06197
21 0.03525 0.01563 -0.04718 -0.06237 -0.03986 -0.00596
22 0.03202 0.08567 -0.00346 0.01090 0.04413 -0.00405
23 0.07170 -0.01452 0.01903 0.01285 0.00559 0.04131
24 -0.00509 0.02140 -0.01524 -0.10293 0.01220 0.02667
25 0.02926 0.08380 -0.00910 0.01404 0.06857 0.00493
26 0.04982 -0.01562 0.03321 0.00613 -0.02916 0.05152
27 -0.04041 0.01375 -0.01764 -0.10018 0.05431 0.06936
28 0.06071 0.09455 0.00034 -0.00104 0.05090 -0.03375
29 0.09952 -0.01684 -0.00406 0.03400 0.01469 0.02574
30 -0.00146 0.03257 0.00982 -0.13448 0.01073 0.01077
31 0.00904 0.08036 0.00299 0.01687 -0.00653 0.00872
32 0.09468 -0.00814 0.01124 0.00223 0.09119 0.03418
33 0.07446 0.03141 -0.02711 -0.08736 -0.08461 -0.06143
34 -0.01158 0.07154 -0.01251 0.03027 0.04941 0.04489
35 0.01463 -0.01238 0.06282 -0.02164 -0.03789 0.07142
36 -0.03756 -0.00156 -0.05554 -0.05240 0.04653 0.08360
37 0.00752 0.08427 0.02569 0.00883 -0.11601 -0.01631
38 0.06366 -0.02477 0.01084 0.04374 -0.09991 0.03826
39 0.02045 -0.01583 -0.11574 0.02391 -0.02999 0.04329
40 0.02797 0.08781 0.01377 0.00586 -0.04149 -0.02048
41 0.05951 -0.02426 0.01451 0.04004 -0.09976 0.04069
42 -0.02065 -0.00660 -0.07519 -0.02750 0.02398 0.07282
43 -0.01284 0.07692 0.01751 0.01937 -0.09471 0.01113
44 0.07649 -0.01403 0.01626 0.01350 0.01546 0.03924
45 0.07721 0.00438 -0.09295 -0.00437 -0.09547 -0.03408
46 0.03574 0.09228 0.02562 -0.00147 -0.09117 -0.04110
47 0.10581 -0.02230 -0.01600 0.05550 -0.02970 0.01881
48 0.05097 0.00949 -0.06893 -0.03484 -0.06122 -0.01436
49 0.05572 0.09386 0.00415 -0.00065 0.02842 -0.03377
50 0.11237 -0.01503 -0.01080 0.03402 0.04602 0.02054
51 0.03014 0.03713 0.00653 -0.13008 -0.02756 -0.02489
52 -0.00766 0.07368 -0.00714 0.02681 0.02724 0.03520
53 0.08353 -0.00203 0.02755 -0.02380 0.13632 0.04400
54 0.08154 0.03759 -0.01551 -0.10192 -0.09176 -0.07514
55 0.00351 0.08040 0.01141 0.01570 -0.05145 0.00381
56 0.10502 -0.00891 0.00279 0.00977 0.09548 0.02846
57 0.10237 0.02892 -0.04559 -0.06385 -0.12021 -0.08568
7 8 9 10 11 12
P.Frequency 98.92 118.60 134.06 141.54 217.83 257.93
1 0.04086 0.02511 0.00485 -0.19107 0.00863 -0.05052
2 0.04984 0.03334 -0.04863 0.03099 -0.01360 -0.01129
3 0.05185 0.03508 -0.04705 -0.00788 -0.08729 0.03553
4 -0.04007 0.00310 -0.00951 -0.03553 0.00585 0.00300
5 0.05290 0.04587 -0.01970 0.02780 0.04443 -0.01716
6 0.01504 0.03174 0.00633 0.01890 0.00365 0.03568
7 -0.17008 0.01551 -0.06064 0.04458 -0.03897 -0.04335
8 0.05478 0.04007 -0.04117 0.03160 0.00247 -0.01702
9 -0.02962 0.04199 0.04340 0.02795 0.08443 0.02008
10 0.02146 -0.04792 0.02818 -0.00259 0.00907 0.01468
11 0.01611 0.02458 0.05400 -0.00706 0.11607 -0.03252
12 0.03718 0.01876 0.00419 0.03296 -0.01105 0.02475
13 0.02674 -0.04877 0.02774 0.00023 0.00342 0.01718
14 -0.00977 -0.02998 0.04635 -0.00404 -0.01385 -0.06903
15 0.04999 -0.04377 0.01130 0.02654 -0.07432 -0.12320
16 0.03505 -0.03844 0.03432 0.03620 -0.02822 0.04306
17 -0.04497 -0.01613 0.01914 -0.01821 -0.00002 0.02171
18 0.00134 -0.02843 -0.03102 -0.01815 -0.02304 -0.02300
19 0.05290 -0.07936 0.09233 0.06863 -0.06172 -0.00956
20 -0.07986 -0.02607 0.02786 -0.03876 0.03647 0.08675
21 0.00887 -0.03770 -0.01736 -0.00735 -0.03608 -0.04437
22 0.02460 0.02098 -0.01289 0.04476 0.01299 0.01854
23 -0.02893 -0.03430 0.01702 -0.02151 -0.03049 0.04561
24 -0.02615 -0.03988 0.01640 -0.00580 0.02018 -0.00059
25 0.02578 -0.00868 -0.04282 0.05259 0.05125 -0.00412
26 -0.01779 -0.01844 0.07207 -0.01638 -0.07845 0.10848
27 -0.01357 -0.12752 -0.01531 0.01752 0.08939 -0.00837
28 0.00268 0.09767 0.00229 0.03601 -0.00109 -0.02607
29 -0.02560 -0.06962 -0.06840 -0.02972 -0.00935 0.00905
30 -0.05531 0.06528 0.11592 -0.01304 -0.01726 -0.01492
31 0.03386 -0.02771 0.02608 0.03043 -0.02190 0.05682
32 -0.04534 0.02492 -0.01711 0.00379 -0.00110 -0.02919
33 -0.02270 0.03116 -0.09812 -0.06923 0.01733 0.05022
34 0.05265 -0.02568 0.03580 -0.17326 0.04906 -0.01170
35 0.05049 0.04034 -0.02380 0.02804 0.01318 -0.00764
36 0.05874 0.00600 -0.07629 0.01297 -0.11242 0.04778
37 0.04632 -0.03947 0.04295 0.00532 0.05803 -0.00195
38 0.00361 0.02775 0.08436 -0.01830 0.16189 -0.03393
39 0.00296 0.01888 0.04178 0.00963 0.02935 0.03273
40 0.01955 -0.09121 0.02966 0.00024 -0.06452 -0.03125
41 0.01087 0.03187 0.07916 -0.01318 0.16161 -0.01997
42 0.04873 0.04876 -0.05106 0.04394 -0.03993 0.04875
43 0.04197 -0.00883 0.03672 -0.00260 0.09523 0.07747
44 -0.02589 -0.02916 0.03162 -0.01017 -0.02282 -0.02727
45 0.07508 -0.09274 0.04100 0.04551 -0.15472 -0.30803
46 0.01950 -0.09689 0.02598 -0.01428 -0.05437 -0.10153
47 0.02118 -0.07110 0.07937 0.02689 -0.09900 -0.22801
48 0.04445 -0.05249 0.00644 0.01915 -0.08062 -0.13871
49 0.01040 0.09442 0.01042 0.02836 -0.01268 0.00468
50 -0.04146 -0.06219 -0.07988 -0.02393 0.00123 -0.04698
51 -0.06346 0.09234 0.09897 -0.04442 -0.05507 -0.01905
52 0.04427 -0.05853 0.06404 0.06085 -0.05375 -0.01207
53 -0.06613 0.06736 0.06379 -0.00229 -0.06743 -0.09500
54 -0.03585 0.06423 -0.09661 -0.09028 0.01716 0.07413
55 0.03400 -0.04405 0.02069 0.00983 -0.00229 0.11678
56 -0.04008 0.02584 -0.04877 0.01174 0.01732 -0.02634
57 -0.00525 0.01771 -0.20793 -0.06512 0.09920 0.12442
13 14 15 16 17 18
P.Frequency 330.94 337.72 368.90 420.46 491.93 559.83
1 0.00298 0.00542 -0.02456 0.04293 -0.01924 0.00549
2 -0.00363 -0.00847 0.00540 -0.00401 -0.00756 0.00422
3 0.02640 -0.00244 0.04372 -0.05819 0.09001 0.02954
4 -0.00507 -0.00555 0.00661 -0.05694 -0.01604 -0.04707
5 -0.01509 -0.00365 -0.01462 0.02777 -0.07020 -0.00784
6 -0.00149 -0.00656 0.01841 -0.02569 -0.00999 -0.01538
7 0.00732 0.01011 -0.00865 0.02813 0.02386 0.01584
8 -0.00904 -0.00819 -0.00509 0.01360 -0.03562 -0.00678
9 -0.01592 -0.00045 -0.00672 0.03140 -0.08179 -0.00570
10 -0.01531 -0.01771 0.01477 -0.12520 -0.01787 -0.06385
11 -0.00524 0.00571 -0.00343 -0.00484 0.11636 0.03840
12 -0.00728 -0.00938 0.00620 -0.03014 -0.02304 -0.02614
13 -0.00315 -0.00309 0.01902 -0.08930 -0.01583 -0.01976
14 0.08791 0.03212 0.10596 -0.01432 -0.02367 0.03082
15 -0.00510 0.01185 -0.04855 0.04255 0.00809 -0.01472
16 -0.02026 0.01464 -0.02740 0.01854 -0.01722 0.07662
17 0.02943 -0.01047 0.04641 -0.01242 -0.02829 0.05406
18 -0.05911 -0.03622 -0.08806 0.01441 0.00634 0.02375
19 -0.06057 -0.04724 -0.05901 0.04689 -0.01491 0.13032
20 0.00796 -0.06439 0.06318 -0.03504 -0.03780 0.11761
21 -0.06532 -0.04841 -0.09763 0.02185 0.00804 0.02662
22 0.00771 0.02083 -0.02247 0.05081 0.02607 -0.02380
23 0.01638 -0.01424 0.01233 0.02253 -0.00669 -0.00276
24 -0.02831 -0.03478 -0.03825 0.00420 -0.00218 0.05522
25 0.02639 0.02621 0.01812 0.04075 0.02082 -0.02401
26 0.01309 0.04313 -0.05333 0.07470 0.03904 -0.11148
27 0.01765 0.03117 0.02590 0.02335 0.01962 -0.05952
28 0.00971 -0.07147 0.02438 0.02069 0.02963 -0.05810
29 -0.05812 -0.12677 0.02267 0.01203 0.00176 0.00462
30 0.03005 -0.05004 0.00444 -0.01498 -0.01324 0.01565
31 -0.01186 0.03455 0.00142 0.03508 -0.02381 0.13155
32 -0.01489 0.09198 -0.10563 -0.10963 -0.02029 0.01006
33 -0.00585 0.08437 0.05114 0.01652 -0.00525 0.00697
34 0.00796 0.03027 -0.02606 0.05447 -0.03297 -0.09344
35 -0.00969 -0.00189 -0.01043 0.02256 -0.04304 -0.01562
36 0.04004 0.00023 0.06793 -0.09645 0.13656 0.01747
37 -0.07746 -0.02402 -0.08539 -0.07440 0.13141 -0.02586
38 -0.02668 0.00689 -0.04087 -0.00722 0.33518 0.09030
39 -0.00042 -0.00105 0.01095 -0.06647 0.22137 0.02996
40 0.03739 -0.00357 0.08249 -0.14209 -0.13382 -0.07343
41 -0.03194 0.00317 -0.04468 -0.00792 0.28821 0.07317
42 -0.00324 -0.01437 0.02231 -0.00477 -0.27236 -0.09095
43 -0.05837 -0.03263 -0.00637 -0.14972 0.03610 -0.04916
44 0.07224 0.01001 0.09012 -0.00296 -0.04672 0.06626
45 0.10193 0.10221 0.02160 0.07905 0.01289 -0.07860
46 0.02772 0.02421 -0.00009 -0.06458 -0.01643 -0.05053
47 0.20364 0.12405 0.18655 0.04078 -0.02946 -0.00569
48 -0.00697 0.01007 -0.06286 0.04389 0.00880 -0.01815
49 -0.02941 -0.00656 0.05158 0.05124 0.02460 -0.02579
50 -0.02938 -0.26507 0.00967 -0.02739 0.01731 -0.06978
51 -0.13554 -0.09611 0.13591 0.02601 0.01104 -0.02884
52 -0.10319 -0.00928 -0.09828 -0.01206 -0.01642 0.09673
53 -0.52327 0.31425 0.19041 -0.05184 0.01202 -0.02596
54 -0.10549 0.18079 0.20683 0.06561 0.00010 0.02044
55 0.11386 -0.04809 0.08673 0.10622 -0.03365 0.15514
56 0.10976 0.07390 -0.24063 -0.15920 -0.02729 0.02516
57 0.53906 -0.06599 -0.29536 -0.06931 -0.03765 0.07232
19 20 21 22 23 24
P.Frequency 615.10 656.07 758.44 792.10 816.60 826.59
1 0.00333 0.00231 -0.03257 0.03267 -0.03746 0.01938
2 0.09074 -0.00266 0.01182 -0.05336 0.01708 0.06709
3 0.06151 -0.01676 -0.01371 0.01944 -0.00716 -0.02469
4 -0.03799 0.00205 0.13131 -0.12634 0.02755 0.11019
5 0.00873 0.00104 0.00012 0.00325 -0.01000 -0.02253
6 -0.06561 0.01346 0.03165 0.00623 -0.01217 -0.03254
7 -0.01429 -0.00138 -0.03597 0.03238 0.00259 -0.03041
8 -0.07449 0.01502 -0.00345 0.03573 -0.02095 -0.06525
9 0.11419 -0.00353 -0.00362 -0.00928 0.00089 -0.01326
10 0.00829 -0.01090 -0.01402 0.00845 -0.02918 -0.01054
11 -0.01762 -0.01094 -0.00687 0.02336 0.03240 0.01571
12 -0.14259 0.01504 -0.01878 0.01578 -0.01818 0.04334
13 0.03914 -0.01699 -0.03359 0.03886 -0.01578 -0.04981
14 -0.01422 -0.05093 0.00571 0.05868 0.06507 0.03891
15 -0.02201 0.00429 -0.05274 -0.03606 0.00765 0.02445
16 -0.00091 0.03310 -0.00415 -0.00346 0.01217 0.00272
17 -0.02476 -0.07742 -0.01024 -0.01967 0.01117 0.01273
18 0.00004 -0.11597 -0.00608 -0.00522 0.05951 0.02798
19 -0.01424 0.02077 -0.00762 -0.02182 0.07079 0.03869
20 -0.01178 -0.09972 0.16097 0.08449 -0.05995 -0.05834
21 -0.00487 -0.11397 -0.02761 -0.02167 0.08522 0.04535
22 -0.00259 -0.07381 0.06689 0.03191 -0.03082 -0.01673
23 -0.01440 -0.03644 -0.07691 -0.11307 -0.06263 -0.03326
24 0.00449 -0.04736 0.13725 0.09301 -0.03768 -0.01550
25 -0.01042 -0.07651 -0.01941 -0.05880 -0.05813 -0.02484
26 0.01601 0.00426 0.01861 0.04382 0.00996 0.01809
27 0.00920 0.06104 -0.04079 0.01107 0.02880 0.03100
28 0.01546 0.04717 -0.01131 0.04132 0.05611 0.03531
29 0.00786 0.05518 0.01624 0.00009 -0.02914 -0.02333
30 -0.00491 0.01918 -0.03046 -0.05678 -0.03669 -0.03268
31 -0.00338 0.09248 -0.00475 -0.00752 0.02138 0.02014
32 0.00613 0.03749 -0.00807 0.00667 0.00798 0.00309
33 -0.00443 0.01454 -0.00440 -0.00176 0.00922 0.00391
34 -0.12545 0.03773 0.14180 -0.20764 0.59010 -0.59011
35 0.01272 0.01106 0.01152 -0.01364 0.01874 -0.01864
36 0.13735 -0.02463 0.06214 -0.14513 0.25919 -0.13692
37 0.03843 0.07056 -0.05456 -0.09852 -0.15298 -0.10765
38 -0.03503 0.04949 0.03901 -0.08035 -0.04186 -0.00574
39 -0.19211 0.05470 0.07633 -0.07830 -0.05646 0.07141
40 0.03608 -0.09825 -0.11984 0.18544 0.06583 0.01470
41 -0.03588 0.05019 0.02299 -0.06304 -0.05158 -0.01860
42 -0.13511 -0.02681 0.03021 0.01288 0.06323 0.09132
43 -0.01772 -0.06250 -0.16002 0.14150 0.04901 -0.01685
44 -0.02764 -0.08765 -0.04743 0.02251 0.11118 0.08096
45 0.08126 0.16129 0.24836 -0.05659 -0.19526 -0.12743
46 0.16754 -0.00783 0.12700 -0.04889 -0.06543 -0.14476
47 0.05333 0.15387 0.28786 0.02596 -0.15916 -0.08576
48 0.00583 -0.01613 -0.03431 -0.05682 0.01745 0.01217
49 0.00320 -0.00737 0.00501 0.02647 0.01065 0.02031
50 0.03352 0.18219 -0.00735 0.05581 0.07870 0.02762
51 0.01189 0.11627 -0.00227 0.04488 0.03400 0.06873
52 0.01455 -0.01315 -0.02163 0.00453 0.10414 0.03223
53 0.01240 0.04913 0.00788 0.00301 -0.05495 -0.03702
54 -0.01394 0.08853 0.01330 -0.00974 -0.06492 -0.01720
55 -0.03222 0.01817 -0.01259 -0.02939 0.04561 0.05589
56 0.01784 0.11099 0.00081 0.02068 -0.01490 -0.01117
57 0.00201 0.16176 0.01391 0.02132 -0.03522 -0.00130
25 26 27 28 29 30
P.Frequency 870.01 873.50 889.74 959.94 994.34 1054.90
1 0.00450 -0.01165 0.01226 0.00004 0.01762 -0.00090
2 0.00164 -0.08772 0.02773 0.01234 0.05601 -0.00980
3 -0.00334 0.03250 -0.01748 -0.00107 -0.03789 0.00735
4 -0.00542 0.05821 -0.04759 -0.00299 -0.05642 -0.00515
5 -0.00034 0.02449 -0.00287 -0.01068 -0.01829 0.00115
6 0.00349 0.08386 -0.00870 -0.02487 -0.01255 -0.03685
7 -0.00101 -0.02062 0.00754 0.00586 0.00975 0.00772
8 0.00442 0.07378 -0.00088 -0.02729 -0.02135 -0.02717
9 0.00166 -0.00324 0.01327 -0.01355 -0.00008 -0.01832
10 0.00001 -0.04394 0.03898 -0.03883 -0.04495 -0.05154
11 -0.01220 -0.00331 -0.06482 0.06516 -0.05604 0.08513
12 0.00384 -0.10281 0.03437 0.02849 0.08344 0.03855
13 0.00034 0.02859 -0.00794 0.01330 0.08233 0.06797
14 -0.00522 0.00387 -0.03854 0.00423 0.03324 -0.09921
15 -0.00839 -0.04487 0.01151 -0.03282 -0.09518 0.01174
16 0.02116 0.00970 0.02388 0.02891 0.00233 -0.01099
17 0.00952 0.00395 0.09268 -0.10383 -0.02967 0.08425
18 -0.00484 0.07151 -0.01681 -0.02984 0.08216 0.00465
19 -0.03498 -0.01331 -0.01546 -0.08898 -0.07931 0.01333
20 0.01847 -0.05824 0.17313 -0.12872 0.05241 0.26048
21 -0.01826 0.07221 -0.03227 -0.05280 0.05051 -0.01401
22 -0.00091 -0.03818 -0.00718 0.01508 -0.02218 -0.02743
23 -0.01375 0.01416 -0.03348 0.02099 0.02328 0.01610
24 -0.00057 -0.06140 -0.00776 0.00394 -0.03002 -0.01360
25 -0.01426 -0.01091 -0.01963 0.02776 -0.00273 -0.02263
26 0.00664 -0.00088 -0.00456 -0.00509 -0.00406 -0.00353
27 -0.00517 0.03275 0.01020 -0.01404 0.01123 0.01256
28 0.02464 0.02595 0.01129 -0.04312 0.02008 0.03376
29 -0.02564 -0.01725 -0.02888 0.04340 -0.00732 -0.02329
30 0.03062 -0.01327 -0.04303 0.03475 -0.00343 -0.02175
31 -0.01060 0.00391 -0.04678 -0.02276 0.00343 -0.00029
32 0.00648 0.01448 0.05054 0.04875 -0.02893 0.00433
33 0.05422 0.01161 0.03696 0.05627 -0.01076 -0.02112
34 -0.05331 -0.20817 0.05971 0.00158 0.03811 -0.03119
35 0.00065 -0.02729 0.03677 -0.01881 0.05469 -0.05509
36 -0.02779 -0.14944 -0.01179 0.04872 -0.02592 0.07077
37 0.03670 -0.07280 0.26171 -0.23279 -0.09362 -0.16186
38 0.02390 0.01210 0.09204 -0.07218 0.08207 -0.08494
39 0.03471 -0.06186 0.13378 -0.06164 0.32667 -0.14808
40 -0.04274 -0.09921 -0.11601 0.06686 -0.21090 -0.10916
41 0.02311 0.00900 0.09174 -0.06445 0.07178 -0.04547
42 -0.02755 -0.07414 -0.13686 0.18871 -0.01087 0.37522
43 -0.03946 -0.09957 -0.13605 0.15454 -0.05968 0.08775
44 0.00249 0.02859 0.00162 -0.10280 0.04038 -0.17618
45 0.01541 0.03621 0.05643 0.08922 0.05388 0.20431
46 -0.01312 0.26898 -0.02315 -0.04459 0.17480 0.24634
47 0.05523 0.01541 0.07450 0.09577 0.15310 0.03323
48 -0.01942 0.02008 -0.00479 -0.05741 -0.07878 0.04957
49 -0.32133 0.05542 0.07282 0.04458 0.03668 0.01939
50 0.43601 -0.04133 -0.05788 -0.08900 -0.04792 -0.01401
51 -0.68531 0.10151 0.30182 0.13790 -0.03172 -0.06947
52 0.12754 0.17457 0.07285 0.29043 0.15596 -0.16293
53 -0.05128 -0.10816 -0.29544 -0.27930 0.10184 0.02568
54 -0.06368 -0.14072 -0.16375 -0.26541 -0.06061 0.09176
55 0.08713 0.04205 0.28978 0.09069 -0.25628 0.14060
56 -0.13157 -0.03637 -0.15417 -0.10121 0.08918 -0.03243
57 -0.26165 -0.09904 -0.21840 -0.24951 0.07339 0.00005
31 32 33 34 35 36
P.Frequency 1073.67 1138.47 1186.48 1192.09 1255.46 1289.67
1 0.00053 0.00202 -0.00801 0.00448 -0.00063 -0.00373
2 -0.02257 0.01863 -0.04961 -0.01313 -0.02299 -0.03532
3 0.01883 -0.01352 0.02260 0.00977 0.00757 0.01112
4 -0.02462 0.00435 0.03981 -0.03757 0.00207 0.02825
5 0.01275 -0.00780 0.05016 0.00794 0.03983 0.03514
6 -0.03063 0.02201 -0.07266 -0.03465 -0.05036 -0.06263
7 0.00882 -0.00254 -0.00469 0.00908 -0.00062 -0.00634
8 -0.00561 0.00212 -0.00044 -0.00674 0.00784 0.02077
9 -0.00161 0.00274 0.00465 -0.00212 0.01255 0.01596
10 0.11154 -0.02124 -0.04706 0.05513 0.03384 -0.03174
11 0.04713 -0.03736 -0.02810 0.01348 -0.03021 -0.03683
12 0.02009 -0.00586 0.01115 0.02511 0.00977 0.00350
13 -0.11116 0.02614 0.07077 -0.00557 -0.04046 0.03752
14 -0.02320 -0.00336 0.04156 0.02516 0.02179 0.02058
15 -0.05624 0.03533 0.04932 -0.04244 -0.03292 -0.02598
16 -0.06326 -0.18067 -0.02326 -0.04052 -0.00500 -0.00671
17 -0.00040 0.01531 -0.00669 -0.00077 -0.05445 -0.02851
18 0.07562 -0.01209 -0.04383 0.00386 0.01095 0.09350
19 -0.19941 -0.32728 -0.19803 0.06048 0.20443 -0.01449
20 0.12085 -0.01523 0.02776 -0.46554 -0.17052 0.05062
21 0.02739 -0.04208 -0.09164 0.08905 0.06398 0.08919
22 -0.01713 0.01579 -0.00470 0.03122 -0.03832 0.00989
23 0.02618 -0.01167 0.01008 -0.05726 0.09945 -0.05577
24 -0.02592 0.01850 0.04165 -0.00170 0.06514 -0.06388
25 0.00117 0.00541 -0.01826 0.01474 -0.04881 0.02707
26 0.00156 0.00959 0.00163 0.01164 -0.01864 0.01390
27 0.00907 -0.00399 0.00309 -0.00872 0.01396 -0.00095
28 0.01392 -0.00428 0.01951 -0.03439 0.06413 -0.03381
29 -0.01565 0.00869 0.01178 0.02066 -0.00023 0.00904
30 -0.00728 0.00215 -0.00955 0.02244 -0.02773 0.02685
31 0.06949 0.10822 0.00561 0.01565 -0.01277 0.00387
32 -0.02060 0.01742 -0.01283 0.02175 0.02713 0.02827
33 -0.00643 -0.02324 0.01092 -0.01673 -0.00740 -0.03826
34 0.00186 0.03599 -0.03969 -0.01727 0.00254 -0.04062
35 -0.04296 0.04303 -0.12110 -0.03334 -0.05072 -0.11271
36 0.05041 -0.03820 0.13233 0.03341 0.06298 0.12239
37 0.15335 -0.09802 0.37194 0.02519 -0.05401 0.07115
38 -0.06432 0.03298 0.01938 -0.00411 0.03440 0.03086
39 -0.17891 0.15324 -0.17613 0.01330 0.16936 0.03653
40 0.11588 0.06153 -0.36851 -0.27453 0.03035 -0.07238
41 -0.01132 -0.00914 0.05315 0.05356 0.01464 0.00734
42 0.13876 -0.15298 0.18425 0.28505 -0.07182 -0.05068
43 -0.20942 0.21384 -0.02919 -0.30865 0.09282 0.24425
44 -0.05054 -0.08578 0.15482 0.17563 -0.08099 -0.10294
45 0.13877 0.02979 -0.14345 -0.09674 0.07101 0.07391
46 -0.13903 0.09780 -0.17363 0.33967 0.00694 -0.35483
47 0.22673 -0.16329 -0.04572 -0.10977 0.00042 0.25005
48 -0.08638 0.07414 -0.00744 0.06522 -0.01553 -0.15683
49 0.01781 0.02228 0.09309 -0.05679 0.20208 -0.08860
50 -0.02653 -0.04732 -0.15171 0.08763 -0.35248 0.15170
51 -0.01325 -0.05658 -0.09033 0.05413 -0.29686 0.10110
52 0.23205 0.11482 0.18478 -0.14582 -0.19117 -0.25670
53 0.02359 -0.04388 -0.00640 -0.01315 -0.05687 0.02674
54 -0.09097 -0.04457 -0.10255 0.07540 0.07276 0.13268
55 -0.08069 0.21878 -0.16054 0.22503 0.23012 0.28218
56 0.03787 -0.03864 0.03180 -0.05394 -0.08459 -0.04911
57 0.00510 -0.08891 -0.01571 -0.03234 -0.08487 0.00319
37 38 39 40 41 42
P.Frequency 1312.09 1356.72 1367.13 1388.75 1400.20 1438.81
1 -0.00014 0.00274 0.00549 0.00490 -0.00439 0.02337
2 0.05205 0.00666 -0.01404 -0.00807 -0.00473 0.03177
3 -0.01429 -0.00052 -0.01446 -0.01844 0.01202 -0.07199
4 -0.00471 -0.01679 0.01266 0.01949 0.00385 -0.03461
5 -0.05528 -0.01192 0.01320 0.00944 0.00379 -0.07200
6 0.10711 0.02109 -0.03085 -0.02150 -0.01055 0.09112
7 0.00397 0.00309 -0.00321 -0.00424 -0.00104 0.00043
8 -0.04002 -0.00696 0.01906 0.01600 -0.00038 0.04147
9 -0.03135 -0.00629 0.01003 0.00744 0.00233 0.00050
10 -0.06077 0.03640 -0.04570 -0.06657 0.00063 0.02567
11 0.01606 -0.02431 -0.01836 0.02020 0.01492 0.00655
12 0.02775 -0.01752 0.04952 0.07298 -0.01555 -0.04832
13 0.02732 -0.05378 -0.04049 0.01881 0.08851 0.03209
14 0.01723 0.07037 0.00488 -0.00301 -0.05988 -0.00770
15 -0.03944 -0.00025 -0.04725 -0.01689 0.01184 0.01541
16 -0.02357 -0.05696 -0.02383 -0.02081 -0.10817 -0.02178
17 -0.01436 -0.07724 0.09076 -0.06985 0.02782 -0.02876
18 0.03172 -0.00998 -0.02667 0.00012 -0.02295 -0.00068
19 0.05642 0.45695 0.28974 0.07785 0.56834 0.00042
20 -0.18918 0.48541 -0.32707 0.31223 -0.06453 -0.03752
21 0.07315 0.02981 0.10098 -0.03246 0.13869 0.01072
22 -0.00001 -0.00836 0.00946 -0.00371 -0.00272 -0.01047
23 0.01816 -0.00620 -0.00654 -0.02079 -0.02021 0.06279
24 0.01301 -0.02948 0.00972 -0.02644 -0.00398 0.04399
25 -0.01185 0.02583 0.00235 0.01231 0.01099 0.00272
26 -0.00739 0.00890 0.00291 0.01019 0.00941 -0.00460
27 0.00241 -0.00301 -0.00415 -0.00003 -0.00189 -0.00873
28 0.01163 -0.00797 -0.00609 -0.00714 -0.00246 0.01401
29 0.00229 -0.00241 -0.01308 0.01584 0.01008 -0.03591
30 -0.00378 0.00686 -0.00678 0.01491 0.00533 -0.02734
31 0.00150 0.01205 0.00241 0.00257 0.01160 0.00953
32 0.01557 0.01133 -0.02552 0.01679 -0.00053 0.00942
33 -0.01495 0.02288 0.02755 -0.00110 0.02785 -0.00516
34 0.06262 -0.01694 -0.08517 -0.07553 0.03221 -0.15152
35 0.17791 0.03017 -0.20788 -0.19437 0.08324 -0.37268
36 -0.19531 -0.04589 0.25147 0.24366 -0.10196 0.48085
37 0.44888 0.10045 0.21250 0.18145 -0.15215 -0.08181
38 -0.08528 -0.02442 0.01755 0.03140 0.00428 -0.01536
39 -0.44312 -0.06127 -0.05710 -0.06192 0.06429 -0.02029
40 0.01407 -0.30413 0.13090 0.42408 0.05634 -0.13245
41 0.00532 0.05770 -0.02627 -0.07519 -0.01532 0.01382
42 -0.03480 0.15411 -0.11478 -0.21704 -0.01089 0.09000
43 0.04862 0.24977 0.32356 -0.36820 -0.26411 -0.06774
44 -0.01127 -0.06510 -0.21511 0.17401 0.09569 0.05922
45 0.01605 0.01649 0.14008 -0.06302 -0.01427 -0.04845
46 -0.05548 0.15893 0.19357 0.23162 -0.32650 -0.16007
47 0.11970 -0.15368 0.00430 -0.14159 0.17287 0.07092
48 -0.07434 0.08044 0.01441 0.05721 -0.12648 -0.04754
49 0.04640 -0.02702 -0.05794 0.02681 0.04187 -0.05961
50 -0.08494 0.04380 0.11537 -0.05622 -0.07746 0.12160
51 -0.08323 0.02221 0.09495 -0.05376 -0.05581 0.10281
52 -0.11177 0.03709 0.20822 -0.07303 0.12797 -0.04677
53 -0.00531 -0.04452 0.02796 -0.03539 -0.03302 -0.01954
54 0.05031 -0.01554 -0.08568 0.02767 -0.06118 0.02035
55 0.14721 -0.01393 -0.17887 0.07539 -0.08134 0.03222
56 -0.03678 0.00210 0.04795 -0.02483 0.01312 -0.00461
57 -0.02354 -0.02089 0.05905 -0.04517 -0.01142 -0.01861
43 44 45 46 47 48
P.Frequency 1492.25 1509.28 1516.53 1667.37 1843.62 1887.93
1 0.00719 -0.00797 0.00502 -0.00015 -0.00296 -0.00400
2 0.01171 -0.01590 0.00618 0.00039 0.00379 0.01259
3 -0.01968 0.02150 -0.01641 -0.00004 0.00927 0.01117
4 -0.01612 0.01967 0.00267 -0.00001 0.01227 0.02546
5 -0.01308 0.02465 -0.00381 -0.00197 -0.06566 -0.19146
6 0.03331 -0.04321 0.01697 0.00022 -0.04168 -0.09127
7 0.00217 -0.00121 -0.00037 -0.00004 -0.00673 -0.01626
8 0.00278 -0.00566 0.00345 0.00089 0.04367 0.11958
9 -0.00346 0.00339 -0.00173 0.00019 0.02284 0.05800
10 0.00439 -0.00395 0.04453 -0.00032 -0.00156 -0.00287
11 -0.00436 0.00135 0.00173 0.00216 0.00446 0.01108
12 -0.03442 0.05499 0.04866 -0.00146 0.00807 0.01180
13 -0.04166 -0.00915 -0.00486 0.00270 0.00400 -0.00639
14 -0.04086 -0.03363 -0.00073 -0.00001 -0.00028 0.00193
15 0.03664 0.02706 0.00439 0.00319 0.00271 -0.00178
16 0.00460 -0.02527 0.01584 -0.00104 -0.01726 0.00696
17 0.02167 -0.03981 0.03151 -0.02123 -0.01213 0.00538
18 0.00820 -0.00688 0.00288 -0.01585 -0.00024 0.00065
19 0.00404 0.02046 -0.01835 0.02785 0.03945 -0.02885
20 0.02649 0.01227 0.00626 0.02912 0.04958 -0.01835
21 -0.00237 0.00717 -0.01150 -0.01980 0.00157 -0.00445
22 0.01640 -0.02472 0.01127 -0.00764 0.19860 -0.07200
23 -0.06427 0.06694 -0.06384 0.01093 0.06969 -0.02601
24 -0.04478 0.05204 -0.03987 0.00854 -0.05991 0.02115
25 -0.01289 0.01868 -0.00777 0.00337 -0.11982 0.04156
26 0.00665 -0.00404 0.00673 -0.00074 -0.04638 0.01494
27 0.00905 -0.01105 0.00665 -0.00191 0.03405 -0.01181
28 -0.00633 0.00877 -0.00723 0.00245 -0.01696 0.00889
29 0.04749 -0.04592 0.04196 -0.00433 -0.00631 0.00566
30 0.02964 -0.03104 0.02747 -0.00301 0.00466 -0.00097
31 -0.00990 0.01251 -0.01075 -0.06976 -0.00146 0.00103
32 -0.00526 0.00799 -0.00726 -0.02005 -0.00042 -0.00018
33 0.00214 -0.00172 0.00203 -0.00844 0.00124 -0.00036
34 -0.05190 0.05746 -0.05224 0.00235 -0.00170 0.03695
35 -0.08276 0.07607 -0.11357 0.00401 0.00987 0.09373
36 0.10440 -0.09059 0.14104 -0.00290 -0.05884 -0.11883
37 0.07915 -0.13693 -0.29479 -0.00448 -0.00337 0.03669
38 0.11597 -0.18091 -0.35435 0.00433 -0.01934 -0.02041
39 0.11874 -0.15344 -0.30198 0.00424 -0.02441 -0.05021
40 0.05666 -0.06278 -0.25748 0.00673 -0.01835 -0.02122
41 -0.11273 0.16721 0.34911 -0.00524 0.01527 -0.00563
42 0.15789 -0.25637 -0.40308 0.00683 -0.00184 0.04863
43 0.21082 0.08486 -0.00108 -0.02979 -0.01033 0.02042
44 0.04618 0.10700 -0.02706 0.01113 0.01415 -0.01092
45 -0.45830 -0.43100 0.06870 -0.00381 -0.02330 0.00023
46 0.19894 0.21755 -0.02980 -0.00693 0.00853 0.01926
47 0.46372 0.38057 -0.05361 -0.01695 0.00965 -0.00279
48 0.03412 0.03428 0.00765 0.00541 0.00247 0.00742
49 0.14074 -0.12324 0.11347 -0.01246 -0.01469 0.03109
50 -0.28240 0.24891 -0.23451 0.02145 0.04995 -0.08160
51 -0.20849 0.19459 -0.17730 0.00531 0.03930 -0.05925
52 0.03668 -0.02260 0.03437 0.42702 0.01108 -0.00631
53 0.01863 -0.01710 0.02335 0.49118 0.00549 -0.00455
54 -0.02012 0.01134 -0.01639 -0.13436 -0.00140 0.00043
55 0.00467 0.01825 -0.00750 0.54453 0.00010 -0.00018
56 -0.00769 -0.00201 -0.00201 -0.07960 0.00095 -0.00126
57 0.01030 -0.01943 0.01779 0.39597 0.00920 -0.00596
49 50 51 52 53 54
P.Frequency 3088.78 3097.95 3133.43 3151.41 3199.20 3564.75
1 0.00002 -0.00036 0.00014 -0.00003 0.00011 -0.00148
2 -0.00004 0.00004 -0.00035 -0.00031 0.00042 0.00551
3 0.00018 0.00009 -0.00007 -0.00001 0.00011 0.00335
4 0.00022 0.00028 -0.00042 0.00038 0.00003 0.00003
5 0.00009 -0.00014 0.00037 0.00062 -0.00219 0.00011
6 -0.00065 -0.00033 0.00014 -0.00043 0.00001 -0.00010
7 -0.00008 0.00008 0.00002 0.00012 -0.00025 -0.00000
8 0.00016 -0.00005 0.00015 -0.00032 0.00092 -0.00018
9 0.00013 0.00001 0.00008 -0.00032 0.00021 0.00003
10 -0.00179 0.00192 0.00740 0.04003 -0.00070 0.00026
11 0.00228 0.00278 0.00767 0.00871 -0.08906 -0.00035
12 -0.00215 0.00238 0.00811 0.05028 0.01180 0.00004
13 -0.03077 -0.01517 -0.01002 0.00137 -0.00194 0.00014
14 -0.02761 -0.02591 -0.05677 0.01083 -0.00592 -0.00002
15 0.04637 0.00444 -0.06290 0.01364 -0.00286 0.00036
16 0.00615 -0.01562 0.00361 0.00047 -0.00036 0.00115
17 -0.00437 0.00897 -0.00299 0.00036 0.00015 -0.00119
18 -0.02959 0.06978 -0.01819 -0.00151 -0.00028 -0.00210
19 -0.08101 0.18508 -0.04355 -0.00552 -0.00021 0.00194
20 0.04923 -0.11003 0.02610 0.00312 -0.00004 -0.00010
21 0.35494 -0.82851 0.20843 0.01772 0.00119 0.00860
22 0.00029 -0.00071 0.00030 0.00027 -0.00019 -0.00258
23 0.00039 0.00036 0.00064 0.00002 0.00023 0.00039
24 -0.00020 0.00123 -0.00062 -0.00016 0.00006 0.00151
25 -0.00023 0.00050 -0.00039 -0.00058 0.00020 0.00125
26 -0.00011 0.00005 -0.00000 0.00025 -0.00037 0.00024
27 0.00016 -0.00039 0.00016 -0.00007 0.00017 -0.00051
28 0.00057 -0.00084 0.00045 0.00048 0.00034 -0.01262
29 0.00053 -0.00127 0.00055 0.00037 0.00018 -0.00755
30 -0.00002 -0.00025 0.00027 0.00000 -0.00003 0.00123
31 0.00018 -0.00010 -0.00017 -0.00017 0.00002 -0.04061
32 -0.00036 0.00051 -0.00010 -0.00027 0.00007 -0.02386
33 0.00061 -0.00124 0.00062 -0.00001 0.00006 -0.02549
34 -0.00050 0.00285 -0.00134 -0.00015 0.00089 0.02137
35 -0.00045 0.00071 0.00219 0.00106 0.00007 -0.08373
36 -0.00082 -0.00050 0.00163 0.00139 -0.00445 -0.05285
37 0.01064 -0.00396 -0.01996 -0.19244 -0.23549 -0.00056
38 -0.03664 0.00968 0.05316 0.49678 0.57699 0.00088
39 0.02397 -0.00515 -0.03058 -0.31106 -0.37681 -0.00033
40 0.00525 -0.02015 -0.06727 -0.28610 0.24222 0.00044
41 0.01172 -0.04583 -0.14999 -0.60610 0.49608 0.00188
42 0.00366 -0.02114 -0.06857 -0.27336 0.23378 0.00099
43 0.17145 0.14147 0.26532 -0.05179 0.03033 -0.00055
44 0.41746 0.33368 0.62651 -0.11631 0.06316 -0.00008
45 0.16837 0.12792 0.22770 -0.04396 0.02380 -0.00176
46 0.19199 0.04345 -0.14484 0.03556 -0.00349 -0.00050
47 -0.08955 -0.02302 0.05131 -0.01235 0.00151 0.00078
48 -0.72157 -0.18055 0.52798 -0.11785 0.01244 -0.00007
49 -0.00192 0.00768 -0.00321 -0.00315 -0.00279 0.21668
50 -0.01247 0.01829 -0.00915 -0.01008 -0.00389 0.11082
51 -0.00620 0.00684 -0.00456 -0.00386 -0.00090 -0.03319
52 0.00120 0.00125 0.00005 0.00030 -0.00073 0.36140
53 0.00367 -0.00472 0.00218 0.00027 0.00044 -0.20878
54 -0.00385 0.00562 -0.00086 0.00127 -0.00108 0.56955
55 0.00418 0.00239 0.00318 -0.00037 0.00016 0.17991
56 0.00123 -0.00043 0.00177 0.00287 -0.00093 0.55406
57 0.00184 -0.00134 -0.00202 0.00012 0.00013 -0.19846
55 56 57
P.Frequency 3582.64 3604.28 3639.13
1 -0.00603 0.01294 0.00009
2 0.02149 -0.04494 -0.00009
3 0.01342 -0.02919 -0.00014
4 0.00015 -0.00023 -0.00002
5 0.00112 -0.00542 -0.00022
6 -0.00011 0.00032 -0.00001
7 -0.00004 -0.00002 0.00000
8 -0.00088 0.00296 0.00007
9 0.00002 0.00045 0.00002
10 0.00078 0.00064 0.00014
11 -0.00037 0.00025 0.00002
12 0.00038 -0.00006 0.00006
13 -0.00067 -0.00077 -0.00039
14 -0.00058 -0.00019 -0.00038
15 0.00017 0.00002 -0.00001
16 0.00156 0.00087 0.00054
17 0.00020 0.00001 0.00056
18 -0.00127 -0.00053 -0.00049
19 -0.00743 -0.00517 -0.00197
20 0.00084 0.00108 0.00062
21 0.01219 0.00532 0.00676
22 -0.00791 0.00186 -0.00087
23 0.00014 0.00239 -0.00020
24 0.00383 0.00010 -0.00005
25 0.00343 -0.00182 0.00021
26 0.00046 -0.00121 0.00001
27 -0.00143 0.00024 -0.00001
28 -0.04349 -0.02310 -0.00147
29 -0.02571 -0.01251 -0.00090
30 0.00444 0.00312 0.00014
31 0.01103 0.00028 -0.00694
32 0.00621 -0.00051 0.05870
33 0.00927 0.00146 -0.05082
34 0.08754 -0.19108 -0.00060
35 -0.33368 0.71808 0.00268
36 -0.21072 0.45331 0.00147
37 -0.00302 -0.00006 -0.00036
38 0.00532 0.00177 0.00088
39 -0.00197 -0.00542 -0.00068
40 -0.00249 -0.00069 -0.00030
41 -0.00432 0.00398 -0.00101
42 -0.00121 -0.00179 -0.00059
43 0.00138 0.00047 0.00163
44 0.00138 -0.00169 0.00132
45 0.00149 0.00128 0.00203
46 -0.00085 0.00188 0.00108
47 0.00053 -0.00075 -0.00077
48 0.00163 -0.00117 -0.00005
49 0.73509 0.36504 0.02449
50 0.38577 0.19520 0.01308
51 -0.10578 -0.05102 -0.00454
52 -0.11218 -0.01096 0.32049
53 0.06456 0.00653 -0.15607
54 -0.17512 -0.01674 0.50480
55 -0.04663 -0.00098 -0.22248
56 -0.13931 0.00186 -0.65911
57 0.05407 0.00053 0.20264
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.088 0.156 0.135
2 0.000 || 0.081 -0.020 0.023
3 0.000 || -0.023 0.083 -0.047
4 0.000 || 0.006 -0.055 0.089
5 0.000 || -0.058 0.126 -0.153
6 0.000 || 0.077 -0.010 0.167
7 98.915 || 0.284 0.097 0.081
8 118.605 || -0.370 0.294 0.122
9 134.062 || -0.462 0.027 0.266
10 141.539 || 0.142 -0.160 0.027
11 217.826 || 0.009 0.242 -0.355
12 257.927 || 0.235 -0.306 0.013
13 330.945 || -0.179 -0.425 0.154
14 337.724 || -0.286 -0.149 -0.391
15 368.900 || 0.095 -0.590 0.048
16 420.462 || -0.046 -0.048 0.239
17 491.931 || -0.183 -0.105 0.177
18 559.833 || -0.388 0.338 0.193
19 615.103 || -0.294 0.009 -0.288
20 656.072 || -0.239 -0.160 0.226
21 758.438 || 0.639 -0.098 0.460
22 792.098 || -0.633 -0.119 0.182
23 816.602 || 1.344 -0.540 -0.092
24 826.587 || -1.008 -0.257 0.088
25 870.005 || 0.159 -0.360 1.390
26 873.503 || -0.120 0.190 -0.025
27 889.740 || 0.803 -0.550 0.026
28 959.945 || 0.988 -0.822 -0.612
29 994.344 || -0.356 0.030 0.283
30 1054.905 || -0.222 0.297 0.127
31 1073.668 || -0.409 0.547 -0.033
32 1138.475 || -0.356 -0.439 -0.112
33 1186.484 || 0.013 0.449 -0.686
34 1192.091 || 0.240 -0.209 -0.154
35 1255.463 || -0.148 0.483 -0.462
36 1289.667 || 0.469 0.023 -0.528
37 1312.088 || 0.037 -0.326 0.165
38 1356.720 || -0.534 -0.076 0.145
39 1367.133 || -0.153 0.009 0.415
40 1388.745 || 0.009 -0.697 -0.116
41 1400.200 || -0.095 -0.448 -0.543
42 1438.810 || -1.195 -1.004 1.995
43 1492.250 || 0.711 -1.423 -0.573
44 1509.280 || -0.612 1.694 0.259
45 1516.534 || 0.041 -1.246 -0.739
46 1667.375 || 0.751 0.529 0.390
47 1843.624 || 2.767 -0.435 -1.400
48 1887.928 || -0.068 -2.791 -0.890
49 3088.781 || -0.243 -0.143 0.207
50 3097.947 || -0.380 -0.134 0.253
51 3133.426 || -0.005 -0.242 -0.322
52 3151.412 || 0.198 -0.017 0.196
53 3199.204 || -0.040 -0.298 0.010
54 3564.751 || 1.249 0.245 -0.023
55 3582.643 || 2.409 0.004 -0.745
56 3604.278 || -0.624 3.274 1.259
57 3639.125 || 0.162 -0.411 0.484
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.002178 0.050 2.123 0.395
2 0.000 || 0.000322 0.007 0.314 0.058
3 0.000 || 0.000415 0.010 0.405 0.075
4 0.000 || 0.000478 0.011 0.466 0.087
5 0.000 || 0.001843 0.043 1.796 0.334
6 0.000 || 0.001467 0.034 1.430 0.266
7 98.915 || 0.004191 0.097 4.086 0.760
8 118.605 || 0.010315 0.238 10.055 1.869
9 134.062 || 0.012364 0.285 12.053 2.241
10 141.539 || 0.002013 0.046 1.962 0.365
11 217.826 || 0.008020 0.185 7.818 1.453
12 257.927 || 0.006475 0.149 6.312 1.173
13 330.945 || 0.010267 0.237 10.009 1.861
14 337.724 || 0.011123 0.257 10.844 2.016
15 368.900 || 0.015586 0.360 15.194 2.825
16 420.462 || 0.002665 0.061 2.598 0.483
17 491.931 || 0.003275 0.076 3.193 0.594
18 559.833 || 0.013093 0.302 12.764 2.373
19 615.103 || 0.007332 0.169 7.148 1.329
20 656.072 || 0.005791 0.134 5.645 1.049
21 758.438 || 0.027282 0.629 26.596 4.944
22 792.098 || 0.019385 0.447 18.897 3.513
23 816.602 || 0.091270 2.106 88.974 16.540
24 826.587 || 0.047286 1.091 46.097 8.569
25 870.005 || 0.090477 2.087 88.202 16.397
26 873.503 || 0.002219 0.051 2.163 0.402
27 889.740 || 0.041084 0.948 40.051 7.445
28 959.945 || 0.087864 2.027 85.655 15.923
29 994.344 || 0.008995 0.208 8.768 1.630
30 1054.905 || 0.006665 0.154 6.497 1.208
31 1073.668 || 0.020275 0.468 19.765 3.674
32 1138.475 || 0.014386 0.332 14.025 2.607
33 1186.484 || 0.029115 0.672 28.382 5.276
34 1192.091 || 0.005415 0.125 5.279 0.981
35 1255.463 || 0.020318 0.469 19.807 3.682
36 1289.667 || 0.021647 0.499 21.102 3.923
37 1312.088 || 0.005845 0.135 5.698 1.059
38 1356.720 || 0.013509 0.312 13.169 2.448
39 1367.133 || 0.008490 0.196 8.276 1.539
40 1388.745 || 0.021663 0.500 21.118 3.926
41 1400.200 || 0.021872 0.505 21.322 3.964
42 1438.810 || 0.278059 6.415 271.065 50.391
43 1492.250 || 0.123948 2.860 120.830 22.462
44 1509.280 || 0.143534 3.311 139.925 26.012
45 1516.534 || 0.091011 2.100 88.722 16.493
46 1667.375 || 0.043169 0.996 42.083 7.823
47 1843.624 || 0.424940 9.804 414.253 77.010
48 1887.928 || 0.372083 8.584 362.725 67.431
49 3088.781 || 0.005299 0.122 5.166 0.960
50 3097.947 || 0.009815 0.226 9.568 1.779
51 3133.426 || 0.007032 0.162 6.855 1.274
52 3151.412 || 0.003377 0.078 3.292 0.612
53 3199.204 || 0.003931 0.091 3.832 0.712
54 3564.751 || 0.070284 1.622 68.516 12.737
55 3582.643 || 0.275721 6.361 268.787 49.968
56 3604.278 || 0.550149 12.692 536.312 99.701
57 3639.125 || 0.018627 0.430 18.159 3.376
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 3427.5s wall: 3466.6s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: unknown
solvname_long: unknown
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
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 6.000 2.096
3 8.000 1.576
4 6.000 2.096
5 6.000 2.096
6 6.000 2.096
7 1.000 1.172
8 6.000 2.096
9 8.000 1.576
10 8.000 1.576
11 7.000 2.126
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -3.24567447 0.25666167 2.75836464 1.576
2 -2.87223552 2.36162327 1.41061457 2.096
3 -3.11260531 4.41160473 2.34051994 1.576
4 -2.03866750 1.99707822 -1.31470717 2.096
5 0.85022765 1.90138956 -1.49966676 2.096
6 2.13523504 -0.19232019 0.04981946 2.096
7 1.65687101 0.05200105 2.04159972 1.172
8 1.08046016 -2.76397918 -0.74894040 2.096
9 -0.99520726 -3.48581579 -0.13947513 1.576
10 2.57617270 -4.11471731 -2.22064239 1.576
11 4.86096422 -0.14645217 -0.41268501 2.126
12 -2.79705429 -1.23966229 1.77799312 1.172
13 -2.70498868 3.62928652 -2.36781185 1.172
14 -2.87895088 0.30078202 -2.11802485 1.172
15 1.60838312 3.70166738 -0.83700584 1.172
16 1.40082102 1.68348120 -3.47690875 1.172
17 4.15131486 -3.15649139 -2.36130348 1.172
18 5.85146733 -0.64022011 1.14676172 1.172
19 5.44667196 1.59445839 -0.94172329 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 55, 0 ) 0
2 ( 48, 0 ) 0
3 ( 65, 0 ) 0
4 ( 47, 0 ) 0
5 ( 40, 0 ) 0
6 ( 21, 0 ) 0
7 ( 28, 0 ) 0
8 ( 46, 0 ) 0
9 ( 50, 0 ) 0
10 ( 52, 0 ) 0
11 ( 82, 0 ) 0
12 ( 26, 0 ) 0
13 ( 30, 0 ) 0
14 ( 28, 0 ) 0
15 ( 31, 0 ) 0
16 ( 29, 0 ) 0
17 ( 29, 0 ) 0
18 ( 21, 0 ) 0
19 ( 20, 0 ) 0
number of -cosmo- surface points = 748
molecular surface = 163.762 angstrom**2
molecular volume = 100.519 angstrom**3
G(cav/disp) = 1.679 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
Charge : 0
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20398E-06
Largest S eigenvalue : 6.20398E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.20D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 4671.4
Time prior to 1st pass: 4671.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247072
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -551.6176327390 -1.12D+03 2.22D-07 5.43D-09 4677.2
d= 0,ls=0.0,diis 2 -551.6176327384 5.22D-10 3.54D-07 1.17D-08 4683.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243976
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -551.6440239806 -2.64D-02 3.25D-03 1.76D-02 4690.5
d= 0,ls=0.0,diis 2 -551.6486743090 -4.65D-03 3.94D-04 7.90D-03 4697.9
d= 0,ls=0.0,diis 3 -551.6492740379 -6.00D-04 2.63D-04 2.55D-03 4705.2
d= 0,ls=0.0,diis 4 -551.6495358922 -2.62D-04 7.34D-05 1.20D-04 4712.6
d= 0,ls=0.0,diis 5 -551.6495488397 -1.29D-05 1.29D-05 3.26D-05 4720.0
d= 0,ls=0.0,diis 6 -551.6495518627 -3.02D-06 4.89D-06 3.07D-06 4727.3
d= 0,ls=0.0,diis 7 -551.6495521748 -3.12D-07 2.07D-06 2.07D-07 4734.7
Total DFT energy = -551.649552174835
One electron energy = -1889.203593340354
Coulomb energy = 836.316780459258
Exchange-Corr. energy = -71.675855474413
Nuclear repulsion energy = 573.165645453244
Numeric. integr. density = 78.000037300691
Total iterative time = 63.3s
COSMO solvation results
-----------------------
gas phase energy = -551.6176327384
sol phase energy = -551.6495521748
(electrostatic) solvation energy = 0.0319194364 ( 20.03 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.056252D+01
MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566056 4 C s 89 0.453123 4 C s
Vector 11 Occ=2.000000D+00 E=-1.261080D+00
MO Center= 6.8D-01, -1.8D+00, -6.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.378439 10 O s 219 0.267820 9 O s
252 0.235336 10 O s 190 0.228517 8 C s
223 0.156198 9 O s
Vector 12 Occ=2.000000D+00 E=-1.246975D+00
MO Center= -1.6D+00, 9.2D-01, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.368640 1 O s 64 0.283747 3 O s
35 0.233563 2 C s 10 0.221697 1 O s
68 0.174128 3 O s
Vector 13 Occ=2.000000D+00 E=-1.174685D+00
MO Center= 2.2D-01, -1.6D+00, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.378166 9 O s 248 -0.318268 10 O s
223 0.285136 9 O s 252 -0.209006 10 O s
Vector 14 Occ=2.000000D+00 E=-1.160883D+00
MO Center= -1.5D+00, 1.0D+00, 1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.365448 3 O s 6 0.343603 1 O s
68 -0.258087 3 O s 10 0.220965 1 O s
Vector 15 Occ=2.000000D+00 E=-1.024187D+00
MO Center= 2.1D+00, -1.1D-02, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.408196 11 N s 151 0.236713 6 C s
281 0.227696 11 N s
Vector 16 Occ=2.000000D+00 E=-9.096201D-01
MO Center= 2.1D-02, 8.0D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.289655 4 C s 122 0.286242 5 C s
277 -0.175825 11 N s
Vector 17 Occ=2.000000D+00 E=-8.202853D-01
MO Center= 4.4D-01, 1.4D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278803 6 C s 93 -0.242803 4 C s
277 -0.181529 11 N s 190 0.171696 8 C s
Vector 18 Occ=2.000000D+00 E=-7.488071D-01
MO Center= 8.6D-02, 1.6D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.283467 5 C s 190 -0.229382 8 C s
35 -0.203900 2 C s
Vector 19 Occ=2.000000D+00 E=-7.167856D-01
MO Center= 3.8D-02, -5.6D-01, -8.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.184892 10 O px 8 0.176567 1 O py
Vector 20 Occ=2.000000D+00 E=-7.063344D-01
MO Center= -3.0D-01, -5.2D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.222491 1 O py 35 0.195463 2 C s
249 0.189267 10 O px 190 -0.168750 8 C s
Vector 21 Occ=2.000000D+00 E=-6.330647D-01
MO Center= 2.1D-01, 9.9D-03, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.148445 8 C s 151 0.138963 6 C s
Vector 22 Occ=2.000000D+00 E=-6.055257D-01
MO Center= 7.0D-01, -2.1D-01, 5.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.143574 6 C pz 35 0.137039 2 C s
280 -0.130643 11 N pz
Vector 23 Occ=2.000000D+00 E=-5.930657D-01
MO Center= 4.5D-02, -3.1D-01, -5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.169908 9 O s 190 0.168428 8 C s
Vector 24 Occ=2.000000D+00 E=-5.898902D-01
MO Center= -6.1D-02, 2.5D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.151843 3 O s
Vector 25 Occ=2.000000D+00 E=-5.744327D-01
MO Center= -3.6D-01, 6.7D-02, 2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.158205 9 O px
Vector 26 Occ=2.000000D+00 E=-5.584521D-01
MO Center= -3.4D-01, 1.4D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.188677 3 O py
Vector 27 Occ=2.000000D+00 E=-5.455368D-01
MO Center= 7.3D-02, 5.0D-01, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.146075 1 O pz 36 0.140739 2 C px
101 -0.134792 4 C s
Vector 28 Occ=2.000000D+00 E=-5.347936D-01
MO Center= 4.0D-01, -2.1D-01, 3.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.152866 9 O pz
Vector 29 Occ=2.000000D+00 E=-5.212461D-01
MO Center= 1.3D-01, 9.6D-02, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.177133 10 O py 254 0.150114 10 O py
Vector 30 Occ=2.000000D+00 E=-4.890110D-01
MO Center= -1.3D-01, -1.9D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.149524 4 C py 43 0.140831 2 C s
Vector 31 Occ=2.000000D+00 E=-4.794968D-01
MO Center= -2.4D-01, -1.0D-02, 5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.205065 6 C s 130 0.184568 5 C s
250 0.178718 10 O py 254 0.151871 10 O py
Vector 32 Occ=2.000000D+00 E=-4.543280D-01
MO Center= 1.4D-01, 5.0D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.196131 8 C s 159 -0.164766 6 C s
Vector 33 Occ=2.000000D+00 E=-4.397229D-01
MO Center= -2.7D-01, 4.2D-01, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.194632 5 C px 94 0.187728 4 C px
101 -0.170720 4 C s 127 -0.158294 5 C px
Vector 34 Occ=2.000000D+00 E=-4.248048D-01
MO Center= -2.2D-03, 1.4D-01, -3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.138802 4 C py 251 0.135352 10 O pz
312 0.135006 13 H s 255 0.128145 10 O pz
154 -0.125371 6 C pz
Vector 35 Occ=2.000000D+00 E=-4.175346D-01
MO Center= 1.2D-01, -1.0D+00, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.272971 4 C s 222 -0.224271 9 O pz
226 -0.207208 9 O pz 159 -0.204523 6 C s
251 0.190268 10 O pz 255 0.182979 10 O pz
218 -0.150432 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.107569D-01
MO Center= -1.3D+00, 1.0D+00, 9.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.267387 3 O px 69 0.242364 3 O px
7 -0.240312 1 O px 11 -0.235101 1 O px
61 0.179294 3 O px 3 -0.161512 1 O px
Vector 37 Occ=2.000000D+00 E=-3.876142D-01
MO Center= 5.9D-01, -7.7D-01, -2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.233819 9 O py 225 0.234801 9 O py
217 0.160157 9 O py
Vector 38 Occ=2.000000D+00 E=-3.692586D-01
MO Center= -1.4D+00, 1.6D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.320269 3 O pz 71 0.307179 3 O pz
101 -0.281324 4 C s 63 0.218293 3 O pz
159 0.196856 6 C s 96 0.152035 4 C pz
Vector 39 Occ=2.000000D+00 E=-3.446260D-01
MO Center= 1.8D+00, -4.4D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.241164 11 N s 280 0.229140 11 N pz
284 0.225281 11 N pz 283 0.211628 11 N py
279 0.207403 11 N py 155 -0.198457 6 C s
194 0.158778 8 C s 276 0.156269 11 N pz
Vector 40 Occ=0.000000D+00 E=-3.083698D-03
MO Center= 1.3D+00, 2.5D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.226032 2 C s 198 3.885707 8 C s
160 1.711867 6 C px 200 1.384034 8 C py
285 -1.318393 11 N s 178 -1.263545 7 H s
104 -1.051203 4 C pz 344 -1.052967 16 H s
314 -1.031656 13 H s 334 -0.941639 15 H s
Vector 41 Occ=0.000000D+00 E= 9.193586D-03
MO Center= -2.0D-01, 6.0D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.581451 6 C s 101 -3.791655 4 C s
198 -3.620581 8 C s 130 3.173293 5 C s
314 1.937984 13 H s 324 1.463353 14 H s
178 -1.368166 7 H s 43 -1.271788 2 C s
161 -1.188342 6 C py 364 -1.158437 18 H s
Vector 42 Occ=0.000000D+00 E= 1.173689D-02
MO Center= 5.9D-01, -2.4D-02, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.227640 2 C s 178 -2.678436 7 H s
162 1.973541 6 C pz 130 -1.545373 5 C s
344 1.508096 16 H s 131 1.494791 5 C px
160 -1.317163 6 C px 304 -1.242666 12 H s
354 1.176019 17 H s 46 -1.081781 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.565999D-02
MO Center= 2.5D-01, 2.0D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.825086 8 C s 130 -3.889146 5 C s
159 -3.092840 6 C s 314 2.077776 13 H s
324 -1.934158 14 H s 200 1.893188 8 C py
103 -1.695929 4 C py 334 1.662306 15 H s
161 1.386103 6 C py 304 -1.319876 12 H s
Vector 44 Occ=0.000000D+00 E= 2.604870D-02
MO Center= 5.5D-01, -8.7D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.624963 8 C s 43 -2.623214 2 C s
314 1.643999 13 H s 200 1.315258 8 C py
161 1.276940 6 C py 354 -1.234537 17 H s
103 -1.220142 4 C py 104 1.224800 4 C pz
199 1.162770 8 C px 159 -1.081274 6 C s
Vector 45 Occ=0.000000D+00 E= 3.516126D-02
MO Center= -7.6D-01, 8.6D-01, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.126726 4 C s 198 4.878529 8 C s
159 -4.227922 6 C s 130 -2.049629 5 C s
43 -2.005585 2 C s 334 -1.748428 15 H s
354 -1.415297 17 H s 178 1.209521 7 H s
161 1.201366 6 C py 200 1.170004 8 C py
Vector 46 Occ=0.000000D+00 E= 4.004281D-02
MO Center= 3.4D-01, 6.4D-01, -4.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.163024 6 C s 314 -4.840160 13 H s
101 -4.590027 4 C s 103 3.527360 4 C py
130 2.711923 5 C s 131 -2.620209 5 C px
102 -2.466762 4 C px 324 2.284750 14 H s
374 2.233978 19 H s 304 1.928206 12 H s
Vector 47 Occ=0.000000D+00 E= 4.199448D-02
MO Center= 3.5D-01, 1.1D-01, -1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.513809 2 C s 130 -6.253022 5 C s
178 5.318390 7 H s 159 -4.981848 6 C s
344 3.192789 16 H s 162 -3.126575 6 C pz
198 3.094270 8 C s 160 2.912685 6 C px
104 -2.164964 4 C pz 101 -1.889467 4 C s
Vector 48 Occ=0.000000D+00 E= 4.311646D-02
MO Center= 3.7D-03, 5.4D-03, -2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.204413 4 C s 43 -8.504879 2 C s
324 -4.651972 14 H s 159 -3.938495 6 C s
198 -3.713142 8 C s 46 2.701322 2 C pz
130 2.503809 5 C s 161 -2.469126 6 C py
103 -2.355720 4 C py 104 2.318052 4 C pz
Vector 49 Occ=0.000000D+00 E= 4.768105D-02
MO Center= -7.2D-02, 2.7D-01, -9.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.346931 8 C s 101 6.932763 4 C s
43 -6.055548 2 C s 159 -5.751121 6 C s
334 -5.320578 15 H s 344 4.686839 16 H s
132 3.765242 5 C py 200 3.672442 8 C py
178 3.287232 7 H s 133 2.939778 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.050089D-02
MO Center= -3.4D-01, 5.0D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 4.525488 14 H s 344 -3.474901 16 H s
334 3.340655 15 H s 314 -3.279295 13 H s
103 2.926914 4 C py 43 2.521916 2 C s
133 -2.479217 5 C pz 304 -2.421636 12 H s
132 -2.139776 5 C py 198 2.132468 8 C s
Vector 51 Occ=0.000000D+00 E= 7.340962D-02
MO Center= 1.1D+00, 4.3D-01, -3.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.972796 8 C s 159 9.299393 6 C s
130 8.043068 5 C s 101 -7.519418 4 C s
178 6.808868 7 H s 162 -4.918489 6 C pz
334 -4.748641 15 H s 374 3.959480 19 H s
364 -3.623160 18 H s 200 -3.526682 8 C py
Vector 52 Occ=0.000000D+00 E= 7.470512D-02
MO Center= 2.1D-01, -5.3D-01, 6.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.266458 4 C s 43 -10.448208 2 C s
130 4.333418 5 C s 46 3.668333 2 C pz
200 -3.490120 8 C py 344 3.407762 16 H s
198 -3.120802 8 C s 285 3.063556 11 N s
162 2.721826 6 C pz 354 -2.732284 17 H s
Vector 53 Occ=0.000000D+00 E= 8.517032D-02
MO Center= -2.3D-01, 1.4D-01, 4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.705368 4 C s 198 3.400727 8 C s
159 -3.196146 6 C s 199 3.184961 8 C px
44 -2.738581 2 C px 285 -2.649366 11 N s
324 2.639588 14 H s 131 2.325722 5 C px
314 -2.242757 13 H s 132 -2.126020 5 C py
Vector 54 Occ=0.000000D+00 E= 9.139646D-02
MO Center= -8.4D-01, 8.5D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.702914 2 C s 101 -9.193179 4 C s
198 6.012164 8 C s 46 -5.086479 2 C pz
160 4.730013 6 C px 285 -4.657354 11 N s
45 3.437682 2 C py 130 -3.192089 5 C s
200 2.900892 8 C py 72 -2.786929 3 O s
Vector 55 Occ=0.000000D+00 E= 9.679848D-02
MO Center= -3.8D-01, -6.0D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 4.306625 8 C pz 162 -3.791980 6 C pz
324 3.711252 14 H s 43 -3.210211 2 C s
198 -2.405269 8 C s 46 1.896925 2 C pz
256 1.847208 10 O s 178 1.686885 7 H s
314 -1.659380 13 H s 131 -1.547007 5 C px
Vector 56 Occ=0.000000D+00 E= 1.055540D-01
MO Center= 1.8D-01, 2.6D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.947320 4 C s 198 -14.935152 8 C s
43 -12.252709 2 C s 161 -8.429704 6 C py
104 5.921499 4 C pz 130 4.852191 5 C s
131 4.867670 5 C px 285 4.010415 11 N s
159 -3.849557 6 C s 324 3.765445 14 H s
Vector 57 Occ=0.000000D+00 E= 1.069413D-01
MO Center= 3.4D-01, -1.0D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.541468 4 C s 159 -15.976617 6 C s
198 12.639013 8 C s 131 9.368248 5 C px
130 -6.770501 5 C s 102 6.603543 4 C px
162 5.765403 6 C pz 178 -4.439308 7 H s
200 3.971556 8 C py 43 -3.157879 2 C s
Vector 58 Occ=0.000000D+00 E= 1.167854D-01
MO Center= 1.2D+00, 1.0D-01, -1.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.728746 6 C s 130 17.259595 5 C s
285 -12.228490 11 N s 160 11.882768 6 C px
101 -10.286545 4 C s 198 -7.753501 8 C s
102 -5.852870 4 C px 199 -5.671463 8 C px
131 -5.476094 5 C px 162 -3.468023 6 C pz
Vector 59 Occ=0.000000D+00 E= 1.229209D-01
MO Center= -9.5D-01, 6.6D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.541967 2 C s 198 13.966655 8 C s
130 -6.397229 5 C s 314 -3.972202 13 H s
14 -3.825115 1 O s 101 -3.837856 4 C s
200 3.731508 8 C py 227 -3.677158 9 O s
304 -3.631443 12 H s 45 -3.124875 2 C py
Vector 60 Occ=0.000000D+00 E= 1.334576D-01
MO Center= -2.5D-01, -2.3D-01, -2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.655370 4 C s 199 6.766646 8 C px
43 -5.209216 2 C s 160 -5.018324 6 C px
304 4.215915 12 H s 133 -3.989968 5 C pz
131 3.777675 5 C px 201 -3.615052 8 C pz
227 3.598303 9 O s 159 -3.539639 6 C s
Vector 61 Occ=0.000000D+00 E= 1.375104D-01
MO Center= -3.0D-01, 1.1D+00, -9.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.895579 8 C s 43 -13.148314 2 C s
104 9.962195 4 C pz 159 -7.047148 6 C s
314 6.917215 13 H s 131 -6.713746 5 C px
161 6.746606 6 C py 130 -6.422370 5 C s
101 5.681222 4 C s 133 -4.249039 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.399490D-01
MO Center= 6.6D-01, 2.5D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -24.227720 8 C s 43 22.268093 2 C s
101 -16.833195 4 C s 159 15.948689 6 C s
161 -9.946001 6 C py 178 -9.120168 7 H s
130 8.903688 5 C s 162 7.081394 6 C pz
104 -5.978543 4 C pz 200 -5.841153 8 C py
Vector 63 Occ=0.000000D+00 E= 1.447782D-01
MO Center= 7.6D-02, 1.4D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.516981 8 C s 130 -11.543056 5 C s
161 9.588222 6 C py 43 9.018571 2 C s
159 -8.552673 6 C s 132 7.053402 5 C py
334 -6.915495 15 H s 133 -6.520584 5 C pz
101 -5.422443 4 C s 102 5.204425 4 C px
Vector 64 Occ=0.000000D+00 E= 1.521686D-01
MO Center= 1.3D-01, 7.4D-01, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.491184 4 C s 198 18.368879 8 C s
159 -15.474942 6 C s 43 -13.673279 2 C s
324 -8.741039 14 H s 103 -7.919000 4 C py
162 7.159899 6 C pz 130 -6.777370 5 C s
161 6.216369 6 C py 131 5.051346 5 C px
Vector 65 Occ=0.000000D+00 E= 1.550805D-01
MO Center= 4.0D-01, 5.5D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.419900 8 C s 159 -26.242205 6 C s
101 25.623918 4 C s 130 -17.767800 5 C s
43 -14.003377 2 C s 161 11.028205 6 C py
324 8.478562 14 H s 103 7.653301 4 C py
162 7.432503 6 C pz 131 7.195290 5 C px
Vector 66 Occ=0.000000D+00 E= 1.670299D-01
MO Center= 8.3D-01, 9.8D-01, 4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.332874 2 C s 101 -10.619023 4 C s
130 -10.205522 5 C s 178 9.243820 7 H s
162 -8.918472 6 C pz 159 -7.603695 6 C s
334 -6.614671 15 H s 132 6.240406 5 C py
133 6.223141 5 C pz 131 6.120591 5 C px
Vector 67 Occ=0.000000D+00 E= 1.722589D-01
MO Center= 1.5D-01, 8.6D-01, -1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.466258 2 C s 102 12.623131 4 C px
131 11.430967 5 C px 159 -11.359418 6 C s
132 -11.027549 5 C py 198 -10.924988 8 C s
130 -9.226726 5 C s 344 -8.738304 16 H s
334 6.610322 15 H s 46 -5.399229 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.734286D-01
MO Center= -1.8D-01, 1.5D-01, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.857052 4 C s 159 -19.398047 6 C s
160 10.557951 6 C px 133 9.609526 5 C pz
43 9.206389 2 C s 102 8.981403 4 C px
161 -8.506644 6 C py 130 -8.408050 5 C s
131 6.701000 5 C px 324 -6.540126 14 H s
Vector 69 Occ=0.000000D+00 E= 1.793856D-01
MO Center= 2.5D-01, 2.2D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.303887 4 C s 43 -29.971676 2 C s
198 -18.522935 8 C s 130 15.077190 5 C s
104 7.838240 4 C pz 161 -7.034923 6 C py
46 5.746727 2 C pz 200 -4.603878 8 C py
133 4.496065 5 C pz 314 4.266285 13 H s
Vector 70 Occ=0.000000D+00 E= 1.889487D-01
MO Center= 1.9D+00, 8.1D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.450467 4 C s 159 -26.069345 6 C s
130 -15.202312 5 C s 131 11.027678 5 C px
198 9.950202 8 C s 285 8.489472 11 N s
102 6.751491 4 C px 132 -6.217692 5 C py
334 4.461323 15 H s 374 -4.244638 19 H s
Vector 71 Occ=0.000000D+00 E= 1.943742D-01
MO Center= 9.5D-01, 4.1D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.149963 4 C s 159 -18.964103 6 C s
130 -9.161623 5 C s 198 8.688901 8 C s
131 8.078428 5 C px 43 -7.773589 2 C s
132 -7.284574 5 C py 162 6.499618 6 C pz
103 5.146496 4 C py 161 5.168964 6 C py
Vector 72 Occ=0.000000D+00 E= 2.176975D-01
MO Center= 9.7D-01, 1.8D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.504913 4 C s 159 -22.653433 6 C s
43 -18.016693 2 C s 131 12.910201 5 C px
102 7.368600 4 C px 285 6.856918 11 N s
132 -6.398218 5 C py 162 6.181702 6 C pz
130 -5.682161 5 C s 160 -4.611329 6 C px
Vector 73 Occ=0.000000D+00 E= 2.222586D-01
MO Center= 1.6D+00, -2.2D-02, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.685139 8 C s 130 -14.389084 5 C s
159 -14.129454 6 C s 101 9.098166 4 C s
162 6.499863 6 C pz 178 -5.748490 7 H s
161 5.492019 6 C py 43 5.173981 2 C s
200 4.639658 8 C py 131 4.000948 5 C px
Vector 74 Occ=0.000000D+00 E= 2.256320D-01
MO Center= 7.7D-01, 1.2D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.081644 8 C s 159 -15.339634 6 C s
130 -14.246284 5 C s 43 11.190381 2 C s
285 -7.524784 11 N s 160 7.189880 6 C px
200 6.401930 8 C py 101 5.716433 4 C s
161 5.358520 6 C py 131 5.049801 5 C px
Vector 75 Occ=0.000000D+00 E= 2.301769D-01
MO Center= 3.6D-01, -5.6D-02, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.744924 4 C s 43 -17.950873 2 C s
104 8.469559 4 C pz 162 8.424255 6 C pz
178 -6.304876 7 H s 130 5.076367 5 C s
39 4.405387 2 C s 46 3.983804 2 C pz
159 -3.980557 6 C s 194 -3.239750 8 C s
Vector 76 Occ=0.000000D+00 E= 2.328359D-01
MO Center= 7.6D-01, -9.4D-02, -9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.250760 8 C s 161 8.472811 6 C py
162 5.928092 6 C pz 285 -5.579195 11 N s
178 -4.735586 7 H s 130 -4.526807 5 C s
194 -4.497785 8 C s 155 4.432281 6 C s
200 3.594339 8 C py 288 -3.392876 11 N pz
Vector 77 Occ=0.000000D+00 E= 2.370044D-01
MO Center= -2.6D-01, -4.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.795177 2 C s 101 -21.800143 4 C s
130 -11.398618 5 C s 198 8.051231 8 C s
46 -6.262343 2 C pz 104 -5.848035 4 C pz
161 5.173055 6 C py 194 -4.705769 8 C s
14 -4.588944 1 O s 132 4.253578 5 C py
Vector 78 Occ=0.000000D+00 E= 2.386170D-01
MO Center= -3.9D-01, -2.9D-01, 7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.097023 6 C s 198 -14.145194 8 C s
101 -13.712355 4 C s 130 11.023802 5 C s
131 -6.600424 5 C px 39 5.316290 2 C s
162 -5.042204 6 C pz 102 -4.495970 4 C px
304 -4.166765 12 H s 178 3.790660 7 H s
Vector 79 Occ=0.000000D+00 E= 2.526671D-01
MO Center= 1.9D-01, 4.1D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.846554 2 C s 101 -11.851972 4 C s
104 -6.462429 4 C pz 198 4.547465 8 C s
133 3.903739 5 C pz 130 -3.649738 5 C s
132 3.656480 5 C py 14 -3.308177 1 O s
343 3.309818 16 H s 334 -3.051877 15 H s
Vector 80 Occ=0.000000D+00 E= 2.575227D-01
MO Center= -4.4D-01, 6.1D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.260670 4 C s 159 -12.193480 6 C s
131 10.590923 5 C px 198 -10.628266 8 C s
285 6.860007 11 N s 161 -6.813481 6 C py
102 6.182028 4 C px 160 -6.012215 6 C px
133 5.133862 5 C pz 132 -4.772371 5 C py
Vector 81 Occ=0.000000D+00 E= 2.689143D-01
MO Center= -8.2D-02, 8.0D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.373666 2 C s 101 -11.413815 4 C s
159 8.056008 6 C s 178 -7.134815 7 H s
162 6.294058 6 C pz 133 -6.095531 5 C pz
132 -5.664324 5 C py 344 -5.468969 16 H s
46 -4.935999 2 C pz 131 4.520524 5 C px
Vector 82 Occ=0.000000D+00 E= 2.735113D-01
MO Center= -1.5D-01, 2.9D-03, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.958110 4 C s 159 -15.395290 6 C s
43 -11.948797 2 C s 131 9.101365 5 C px
103 8.193262 4 C py 132 -6.251681 5 C py
324 4.388646 14 H s 102 4.245257 4 C px
46 3.866298 2 C pz 160 -3.838767 6 C px
Vector 83 Occ=0.000000D+00 E= 2.791016D-01
MO Center= -1.2D-01, -9.7D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.740928 4 C s 314 4.813970 13 H s
104 4.766623 4 C pz 103 -4.647155 4 C py
43 -4.282515 2 C s 198 -3.884304 8 C s
159 -3.730600 6 C s 285 3.126598 11 N s
199 -3.044407 8 C px 200 -3.042286 8 C py
Vector 84 Occ=0.000000D+00 E= 2.796284D-01
MO Center= 3.9D-02, 7.7D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.450812 2 C s 130 -10.722871 5 C s
285 8.852856 11 N s 159 -7.792678 6 C s
104 -6.353894 4 C pz 103 -5.936008 4 C py
132 5.786570 5 C py 131 5.350789 5 C px
101 -4.696863 4 C s 102 4.603240 4 C px
Vector 85 Occ=0.000000D+00 E= 2.875344D-01
MO Center= -3.5D-01, -2.9D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.269520 4 C s 198 16.886785 8 C s
159 -14.368458 6 C s 130 -7.948509 5 C s
161 4.890277 6 C py 160 4.402912 6 C px
131 4.314799 5 C px 194 4.284489 8 C s
200 4.066722 8 C py 132 -3.805411 5 C py
Vector 86 Occ=0.000000D+00 E= 2.919984D-01
MO Center= -1.5D-01, -1.0D+00, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.455083 4 C s 159 -12.085306 6 C s
43 -11.080602 2 C s 130 -5.518985 5 C s
103 4.686882 4 C py 324 3.687684 14 H s
198 3.647763 8 C s 200 3.619273 8 C py
155 -3.393931 6 C s 131 3.307303 5 C px
Vector 87 Occ=0.000000D+00 E= 2.946864D-01
MO Center= 1.0D-01, 1.5D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.265069 4 C s 159 -22.215405 6 C s
130 -13.872595 5 C s 285 11.439800 11 N s
198 11.152531 8 C s 162 9.385157 6 C pz
160 -9.116973 6 C px 131 8.287720 5 C px
102 5.109241 4 C px 178 -4.863310 7 H s
Vector 88 Occ=0.000000D+00 E= 3.031236D-01
MO Center= 2.8D-01, -4.7D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.588528 4 C s 198 27.217446 8 C s
159 -26.290064 6 C s 43 -19.502316 2 C s
130 -14.630527 5 C s 161 11.964357 6 C py
104 8.031225 4 C pz 103 -6.554199 4 C py
200 6.239672 8 C py 285 5.969597 11 N s
Vector 89 Occ=0.000000D+00 E= 3.049114D-01
MO Center= -4.8D-02, 1.7D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.727779 8 C s 130 -10.503176 5 C s
285 9.565205 11 N s 159 -8.758819 6 C s
160 -5.380630 6 C px 126 -4.043702 5 C s
45 -3.832732 2 C py 161 3.690886 6 C py
162 3.695571 6 C pz 227 -3.576859 9 O s
Vector 90 Occ=0.000000D+00 E= 3.122410D-01
MO Center= 9.7D-02, -3.7D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.798761 8 C s 101 -12.074456 4 C s
285 -8.695318 11 N s 161 5.943563 6 C py
130 -5.576236 5 C s 200 4.777473 8 C py
162 -4.401145 6 C pz 43 4.232225 2 C s
39 3.782721 2 C s 201 3.615066 8 C pz
Vector 91 Occ=0.000000D+00 E= 3.164469D-01
MO Center= -2.3D-01, -4.9D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.884755 4 C s 159 -16.386649 6 C s
43 -11.107570 2 C s 198 11.122658 8 C s
130 -7.241994 5 C s 324 -6.147487 14 H s
126 -5.383916 5 C s 285 5.317725 11 N s
97 4.125787 4 C s 323 -3.893067 14 H s
Vector 92 Occ=0.000000D+00 E= 3.214057D-01
MO Center= 1.9D-01, -1.9D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.544840 4 C s 43 -24.048079 2 C s
159 -19.847233 6 C s 160 -13.585530 6 C px
162 11.376563 6 C pz 198 11.118844 8 C s
285 11.069907 11 N s 130 -7.006422 5 C s
131 6.863780 5 C px 199 6.226297 8 C px
Vector 93 Occ=0.000000D+00 E= 3.303284D-01
MO Center= -1.0D+00, 1.4D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.322065 6 C s 101 -15.710527 4 C s
43 -14.428054 2 C s 102 -10.859164 4 C px
130 9.414873 5 C s 131 -7.951270 5 C px
160 -6.279572 6 C px 46 5.234783 2 C pz
103 4.823489 4 C py 162 -4.228798 6 C pz
Vector 94 Occ=0.000000D+00 E= 3.333012D-01
MO Center= -9.5D-01, 1.9D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.294239 4 C s 198 19.861878 8 C s
159 -17.464507 6 C s 130 -10.417108 5 C s
160 7.246336 6 C px 43 -7.052980 2 C s
161 6.209268 6 C py 46 4.029048 2 C pz
256 -3.442838 10 O s 126 3.317284 5 C s
Vector 95 Occ=0.000000D+00 E= 3.449616D-01
MO Center= 7.8D-01, 2.1D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.981139 8 C s 161 8.483104 6 C py
162 8.037136 6 C pz 103 7.924034 4 C py
130 -7.178076 5 C s 160 -7.056678 6 C px
178 -6.383764 7 H s 314 -5.456521 13 H s
334 4.632929 15 H s 132 -4.426153 5 C py
Vector 96 Occ=0.000000D+00 E= 3.462741D-01
MO Center= -4.2D-01, 5.9D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.331624 6 C s 101 -14.595097 4 C s
130 9.814260 5 C s 178 -9.207970 7 H s
285 -7.549014 11 N s 162 7.175812 6 C pz
198 -6.260897 8 C s 102 -6.210367 4 C px
131 -5.417359 5 C px 155 4.976027 6 C s
Vector 97 Occ=0.000000D+00 E= 3.629336D-01
MO Center= -3.1D-01, 2.1D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.476341 4 C s 43 -24.563211 2 C s
159 -14.854828 6 C s 285 -8.877245 11 N s
104 8.386024 4 C pz 160 6.769720 6 C px
72 5.205910 3 O s 103 -4.838362 4 C py
46 4.583353 2 C pz 323 -4.380177 14 H s
Vector 98 Occ=0.000000D+00 E= 3.793932D-01
MO Center= 2.9D-01, 1.2D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.746219 4 C s 130 13.900938 5 C s
198 -11.508201 8 C s 285 -8.807619 11 N s
72 -6.119493 3 O s 161 -5.860389 6 C py
133 5.371242 5 C pz 131 5.065138 5 C px
178 -4.742613 7 H s 43 -4.381964 2 C s
Vector 99 Occ=0.000000D+00 E= 3.833880D-01
MO Center= 9.9D-02, -1.5D-02, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.985157 5 C s 159 25.165108 6 C s
198 -22.973805 8 C s 43 -17.051175 2 C s
161 -7.648868 6 C py 101 7.341913 4 C s
227 -7.119552 9 O s 199 -6.871457 8 C px
343 -6.222856 16 H s 46 5.306324 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.945305D-01
MO Center= -2.1D-01, -9.1D-01, -7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 14.228785 11 N s 159 -8.914511 6 C s
130 -8.280468 5 C s 160 -7.170774 6 C px
101 5.982719 4 C s 103 4.844308 4 C py
353 -4.849382 17 H s 133 -4.372122 5 C pz
162 3.675804 6 C pz 198 3.654687 8 C s
Vector 101 Occ=0.000000D+00 E= 3.994716D-01
MO Center= 8.7D-01, -7.2D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.631684 4 C s 159 -28.274685 6 C s
256 17.777652 10 O s 131 14.245030 5 C px
285 13.915195 11 N s 198 -13.394785 8 C s
162 12.634116 6 C pz 102 10.925945 4 C px
130 -10.601964 5 C s 132 -9.721409 5 C py
Vector 102 Occ=0.000000D+00 E= 4.102883D-01
MO Center= -6.5D-01, 1.8D-01, 8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.749554 2 C s 14 -18.568821 1 O s
159 -16.269434 6 C s 285 12.905516 11 N s
130 -11.370769 5 C s 101 11.046536 4 C s
198 -10.615520 8 C s 102 10.117069 4 C px
131 9.652004 5 C px 303 8.119317 12 H s
Vector 103 Occ=0.000000D+00 E= 4.257802D-01
MO Center= 9.3D-02, -4.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.824433 4 C s 198 -17.066259 8 C s
43 -16.885597 2 C s 159 -14.236564 6 C s
285 12.869071 11 N s 227 8.930147 9 O s
131 7.885939 5 C px 303 -6.708077 12 H s
14 6.174884 1 O s 161 -5.911895 6 C py
Vector 104 Occ=0.000000D+00 E= 4.341946D-01
MO Center= -4.7D-01, 3.9D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.944909 2 C s 130 -7.825666 5 C s
159 -7.536645 6 C s 14 -7.283887 1 O s
198 6.667725 8 C s 103 4.263684 4 C py
126 -4.031219 5 C s 132 -3.744711 5 C py
256 -3.647327 10 O s 102 3.416943 4 C px
Vector 105 Occ=0.000000D+00 E= 4.561836D-01
MO Center= 1.9D-01, -3.5D-01, -6.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.923496 4 C s 285 9.128831 11 N s
39 5.754917 2 C s 43 -4.915864 2 C s
162 4.774900 6 C pz 160 -4.627566 6 C px
256 -4.608232 10 O s 198 4.270659 8 C s
303 -4.095044 12 H s 159 -3.781666 6 C s
Vector 106 Occ=0.000000D+00 E= 4.646082D-01
MO Center= -1.4D-01, -1.0D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.464362 2 C s 198 -10.678444 8 C s
39 8.069604 2 C s 285 -7.251758 11 N s
227 6.281283 9 O s 14 -5.895806 1 O s
256 5.587912 10 O s 160 5.423011 6 C px
72 -5.233466 3 O s 132 -5.217736 5 C py
Vector 107 Occ=0.000000D+00 E= 4.787588D-01
MO Center= -5.7D-01, 6.4D-01, -3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 34.767891 8 C s 130 -19.127540 5 C s
159 -18.905119 6 C s 161 9.009275 6 C py
200 8.358883 8 C py 97 7.577520 4 C s
101 7.564113 4 C s 194 6.708730 8 C s
103 5.937627 4 C py 227 -5.263265 9 O s
Vector 108 Occ=0.000000D+00 E= 4.900764D-01
MO Center= -5.4D-01, 6.9D-01, -2.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.480269 6 C s 101 15.201507 4 C s
198 13.302206 8 C s 130 -10.522629 5 C s
72 -7.365998 3 O s 97 7.130355 4 C s
227 -5.749883 9 O s 43 5.715841 2 C s
194 5.675053 8 C s 133 5.146290 5 C pz
Vector 109 Occ=0.000000D+00 E= 4.949941D-01
MO Center= 9.9D-01, 2.3D-01, -4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.746071 6 C s 97 -5.728083 4 C s
130 5.169693 5 C s 256 -5.193574 10 O s
126 5.055491 5 C s 194 4.833876 8 C s
101 -4.614737 4 C s 177 -3.830422 7 H s
155 3.523589 6 C s 43 -3.163406 2 C s
Vector 110 Occ=0.000000D+00 E= 5.100081D-01
MO Center= -7.3D-01, 3.4D-01, 2.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.752023 2 C s 39 9.648084 2 C s
14 -8.894435 1 O s 198 8.893282 8 C s
155 8.286724 6 C s 227 -5.555676 9 O s
285 -5.411254 11 N s 130 -5.233097 5 C s
159 -4.372330 6 C s 97 4.058105 4 C s
center of mass
--------------
x = -0.04527407 y = -0.02267856 z = 0.03808587
moments of inertia (a.u.)
------------------
1479.956908631686 515.797743789522 420.588056626824
515.797743789522 1522.366225279922 -315.176083856415
420.588056626824 -315.176083856415 2187.660512382499
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.708422 0.117766 0.117766 2.472889
1 0 1 0 0.168220 -0.548267 -0.548267 1.264754
1 0 0 1 -1.355911 -0.311774 -0.311774 -0.732364
2 2 0 0 -39.344265 -326.270332 -326.270332 613.196399
2 1 1 0 4.836782 133.089212 133.089212 -261.341642
2 1 0 1 6.604941 109.413746 109.413746 -212.222551
2 0 2 0 -56.611225 -307.519619 -307.519619 558.428014
2 0 1 1 -8.228049 -79.166400 -79.166400 150.104751
2 0 0 2 -47.166351 -134.915106 -134.915106 222.663861
Task times cpu: 63.5s wall: 64.3s
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: 1.93e+04 1.93e+04 1.40e+07 2.77e+05 9.62e+05 0 0 9.47e+04
number of processes/call 1.22e+00 3.46e+00 1.06e+00 0.00e+00 0.00e+00
bytes total: 8.04e+10 2.55e+09 6.23e+09 0.00e+00 0.00e+00 7.57e+05
bytes remote: 7.14e+10 1.71e+09 5.35e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3875328 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 26 55
current total bytes 0 0
maximum total bytes 126328 49369544
maximum total K-bytes 127 49370
maximum total M-bytes 1 50
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
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, 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, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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. 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,
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. 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: 4734.8s wall: 4791.1s