Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=11633
archive.emsl.pnl.gov:chemdb2/73/12/dft-pbe-C7H6N2O5-28047.out-2015-11-12-22:38:15
argument 1 = /people/bylaska/Projects/SNWC/tntjob_28047/dft-C7H6N2O5-28535-2015-11-13-5:21:7.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Projects/SNWC/tntjob_28047
scratch_dir /dev/shm/bylaska
title "swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance "
echo
start dft-pbe-C7H6N2O5-28047
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.79910 -0.13210 -0.04140
C 2.30440 -0.09070 -0.07050
C 3.02290 1.12320 -0.04980
C 4.42720 1.17260 -0.11430
C 5.14000 -0.01610 -0.17700
C 4.48470 -1.23910 -0.16310
C 3.08330 -1.26580 -0.09850
N 2.45890 -2.58060 -0.04610
O 1.65690 -2.86080 -0.94600
O 2.76980 -3.31300 0.90140
O 6.49970 -0.03100 -0.23920
N 2.33280 2.40400 0.05520
O 1.09800 2.37970 0.12490
O 3.04000 3.41890 0.09910
H 0.36340 0.73050 -0.55590
H 0.44170 -0.15170 0.99260
H 0.40910 -1.00740 -0.57060
H 4.94310 2.13020 -0.10750
H 5.06350 -2.16050 -0.19720
H 6.84310 0.87850 -0.27200
end
basis "ao basis" cartesian print
* library "6-31G*"
end
dft
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset dft:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
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 = node003.local
program = /scratch/nwchem
date = Thu Nov 12 21:21:14 2015
compiled = Tue_Sep_15_00:06:48_2015
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27504
ga revision = 10586
input = /people/bylaska/Projects/SNWC/tntjob_28047/dft-C7H6N2O5-28535-2015-11-13-5:21:7.nw
prefix = dft-pbe-C7H6N2O5-28047.
data base = /people/bylaska/Projects/SNWC/tntjob_28047/dft-pbe-C7H6N2O5-28047.db
status = startup
nproc = 24
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Projects/SNWC/tntjob_28047
0 scratch = /dev/shm/bylaska
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.25669020 -0.06588235 0.01166765
2 C 6.0000 -0.75139020 -0.02448235 -0.01743235
3 C 6.0000 -0.03289020 1.18941765 0.00326765
4 C 6.0000 1.37140980 1.23881765 -0.06123235
5 C 6.0000 2.08420980 0.05011765 -0.12393235
6 C 6.0000 1.42890980 -1.17288235 -0.11003235
7 C 6.0000 0.02750980 -1.19958235 -0.04543235
8 N 7.0000 -0.59689020 -2.51438235 0.00696765
9 O 8.0000 -1.39889020 -2.79458235 -0.89293235
10 O 8.0000 -0.28599020 -3.24678235 0.95446765
11 O 8.0000 3.44390980 0.03521765 -0.18613235
12 N 7.0000 -0.72299020 2.47021765 0.10826765
13 O 8.0000 -1.95779020 2.44591765 0.17796765
14 O 8.0000 -0.01579020 3.48511765 0.15216765
15 H 1.0000 -2.69239020 0.79671765 -0.50283235
16 H 1.0000 -2.61409020 -0.08548235 1.04566765
17 H 1.0000 -2.64669020 -0.94118235 -0.51753235
18 H 1.0000 1.88730980 2.19641765 -0.05443235
19 H 1.0000 2.00770980 -2.09428235 -0.14413235
20 H 1.0000 3.78730980 0.94471765 -0.21893235
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 893.5114576305
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.50615
2 Stretch 1 15 1.09482
3 Stretch 1 16 1.09420
4 Stretch 1 17 1.09467
5 Stretch 2 3 1.41075
6 Stretch 2 7 1.41008
7 Stretch 3 4 1.40665
8 Stretch 3 12 1.45867
9 Stretch 4 5 1.38745
10 Stretch 4 18 1.08775
11 Stretch 5 6 1.38757
12 Stretch 5 11 1.36120
13 Stretch 6 7 1.40314
14 Stretch 6 19 1.08865
15 Stretch 7 8 1.45648
16 Stretch 8 9 1.23755
17 Stretch 8 10 1.23727
18 Stretch 11 20 0.97272
19 Stretch 12 13 1.23700
20 Stretch 12 14 1.23777
21 Bend 1 2 3 122.16662
22 Bend 1 2 7 121.97469
23 Bend 2 1 15 111.53101
24 Bend 2 1 16 110.19382
25 Bend 2 1 17 111.63603
26 Bend 2 3 4 122.54746
27 Bend 2 3 12 121.04042
28 Bend 2 7 6 122.46268
29 Bend 2 7 8 120.98212
30 Bend 3 2 7 115.85116
31 Bend 3 4 5 119.00421
32 Bend 3 4 18 120.27302
33 Bend 3 12 13 117.32692
34 Bend 3 12 14 116.88521
35 Bend 4 3 12 116.40909
36 Bend 4 5 6 120.80122
37 Bend 4 5 11 121.64288
38 Bend 5 4 18 120.72125
39 Bend 5 6 7 119.26912
40 Bend 5 6 19 119.64265
41 Bend 5 11 20 110.11746
42 Bend 6 5 11 117.55203
43 Bend 6 7 8 116.55188
44 Bend 7 6 19 121.08748
45 Bend 7 8 9 117.13277
46 Bend 7 8 10 117.01323
47 Bend 9 8 10 125.85090
48 Bend 13 12 14 125.76340
49 Bend 15 1 16 109.16026
50 Bend 15 1 17 105.13131
51 Bend 16 1 17 109.03486
52 Torsion 1 2 3 4 -178.18082
53 Torsion 1 2 3 12 2.47525
54 Torsion 1 2 7 6 178.19108
55 Torsion 1 2 7 8 -2.49473
56 Torsion 2 3 4 5 -1.17217
57 Torsion 2 3 4 18 179.27282
58 Torsion 2 3 12 13 0.00182
59 Torsion 2 3 12 14 178.30722
60 Torsion 2 7 6 5 1.15139
61 Torsion 2 7 6 19 -179.16424
62 Torsion 2 7 8 9 59.29330
63 Torsion 2 7 8 10 -120.10373
64 Torsion 3 2 1 15 32.54799
65 Torsion 3 2 1 16 -88.85500
66 Torsion 3 2 1 17 149.83046
67 Torsion 3 2 7 6 -2.78682
68 Torsion 3 2 7 8 176.52737
69 Torsion 3 4 5 6 -0.64432
70 Torsion 3 4 5 11 -179.91113
71 Torsion 4 3 2 7 2.79913
72 Torsion 4 3 12 13 -179.38071
73 Torsion 4 3 12 14 -1.07531
74 Torsion 4 5 6 7 0.65531
75 Torsion 4 5 6 19 -179.03369
76 Torsion 4 5 11 20 -2.52940
77 Torsion 5 4 3 12 178.20021
78 Torsion 5 6 7 8 -178.19132
79 Torsion 6 5 4 18 178.90864
80 Torsion 6 5 11 20 178.18093
81 Torsion 6 7 8 9 -121.35357
82 Torsion 6 7 8 10 59.24940
83 Torsion 7 2 1 15 -148.49164
84 Torsion 7 2 1 16 90.10537
85 Torsion 7 2 1 17 -31.20917
86 Torsion 7 2 3 12 -176.54479
87 Torsion 7 6 5 11 179.95128
88 Torsion 8 7 6 19 1.49305
89 Torsion 11 5 4 18 -0.35817
90 Torsion 11 5 6 19 0.26228
91 Torsion 12 3 4 18 -1.35481
XYZ format geometry
-------------------
20
geometry
C -2.25669020 -0.06588235 0.01166765
C -0.75139020 -0.02448235 -0.01743235
C -0.03289020 1.18941765 0.00326765
C 1.37140980 1.23881765 -0.06123235
C 2.08420980 0.05011765 -0.12393235
C 1.42890980 -1.17288235 -0.11003235
C 0.02750980 -1.19958235 -0.04543235
N -0.59689020 -2.51438235 0.00696765
O -1.39889020 -2.79458235 -0.89293235
O -0.28599020 -3.24678235 0.95446765
O 3.44390980 0.03521765 -0.18613235
N -0.72299020 2.47021765 0.10826765
O -1.95779020 2.44591765 0.17796765
O -0.01579020 3.48511765 0.15216765
H -2.69239020 0.79671765 -0.50283235
H -2.61409020 -0.08548235 1.04566765
H -2.64669020 -0.94118235 -0.51753235
H 1.88730980 2.19641765 -0.05443235
H 2.00770980 -2.09428235 -0.14413235
H 3.78730980 0.94471765 -0.21893235
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.84621 | 1.50615
3 C | 2 C | 2.66594 | 1.41075
4 C | 3 C | 2.65818 | 1.40665
5 C | 4 C | 2.62190 | 1.38745
6 C | 5 C | 2.62212 | 1.38757
7 C | 2 C | 2.66467 | 1.41008
7 C | 6 C | 2.65155 | 1.40314
8 N | 7 C | 2.75234 | 1.45648
9 O | 8 N | 2.33864 | 1.23755
10 O | 8 N | 2.33809 | 1.23727
11 O | 5 C | 2.57230 | 1.36120
12 N | 3 C | 2.75648 | 1.45867
13 O | 12 N | 2.33760 | 1.23700
14 O | 12 N | 2.33905 | 1.23777
15 H | 1 C | 2.06890 | 1.09482
16 H | 1 C | 2.06774 | 1.09420
17 H | 1 C | 2.06863 | 1.09467
18 H | 4 C | 2.05555 | 1.08775
19 H | 6 C | 2.05724 | 1.08865
20 H | 11 O | 1.83818 | 0.97272
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 15 H | 111.53
2 C | 1 C | 16 H | 110.19
2 C | 1 C | 17 H | 111.64
15 H | 1 C | 16 H | 109.16
15 H | 1 C | 17 H | 105.13
16 H | 1 C | 17 H | 109.03
1 C | 2 C | 3 C | 122.17
1 C | 2 C | 7 C | 121.97
3 C | 2 C | 7 C | 115.85
2 C | 3 C | 4 C | 122.55
2 C | 3 C | 12 N | 121.04
4 C | 3 C | 12 N | 116.41
3 C | 4 C | 5 C | 119.00
3 C | 4 C | 18 H | 120.27
5 C | 4 C | 18 H | 120.72
4 C | 5 C | 6 C | 120.80
4 C | 5 C | 11 O | 121.64
6 C | 5 C | 11 O | 117.55
5 C | 6 C | 7 C | 119.27
5 C | 6 C | 19 H | 119.64
7 C | 6 C | 19 H | 121.09
2 C | 7 C | 6 C | 122.46
2 C | 7 C | 8 N | 120.98
6 C | 7 C | 8 N | 116.55
7 C | 8 N | 9 O | 117.13
7 C | 8 N | 10 O | 117.01
9 O | 8 N | 10 O | 125.85
5 C | 11 O | 20 H | 110.12
3 C | 12 N | 13 O | 117.33
3 C | 12 N | 14 O | 116.89
13 O | 12 N | 14 O | 125.76
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31G* on all atoms
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.25669020 -0.06588235 0.01166765
2 C 6.0000 -0.75139020 -0.02448235 -0.01743235
3 C 6.0000 -0.03289020 1.18941765 0.00326765
4 C 6.0000 1.37140980 1.23881765 -0.06123235
5 C 6.0000 2.08420980 0.05011765 -0.12393235
6 C 6.0000 1.42890980 -1.17288235 -0.11003235
7 C 6.0000 0.02750980 -1.19958235 -0.04543235
8 N 7.0000 -0.59689020 -2.51438235 0.00696765
9 O 8.0000 -1.39889020 -2.79458235 -0.89293235
10 O 8.0000 -0.28599020 -3.24678235 0.95446765
11 O 8.0000 3.44390980 0.03521765 -0.18613235
12 N 7.0000 -0.72299020 2.47021765 0.10826765
13 O 8.0000 -1.95779020 2.44591765 0.17796765
14 O 8.0000 -0.01579020 3.48511765 0.15216765
15 H 1.0000 -2.69239020 0.79671765 -0.50283235
16 H 1.0000 -2.61409020 -0.08548235 1.04566765
17 H 1.0000 -2.64669020 -0.94118235 -0.51753235
18 H 1.0000 1.88730980 2.19641765 -0.05443235
19 H 1.0000 2.00770980 -2.09428235 -0.14413235
20 H 1.0000 3.78730980 0.94471765 -0.21893235
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 893.5114576305
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 D 8.00000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.17351100E+03 0.001835
1 S 6.27457900E+02 0.013995
1 S 1.42902100E+02 0.068587
1 S 4.02343300E+01 0.232241
1 S 1.28202100E+01 0.469070
1 S 4.39043700E+00 0.360455
2 S 1.16263580E+01 -0.114961
2 S 2.71628000E+00 -0.169118
2 S 7.72218000E-01 1.145852
3 P 1.16263580E+01 0.067580
3 P 2.71628000E+00 0.323907
3 P 7.72218000E-01 0.740895
4 S 2.12031300E-01 1.000000
5 P 2.12031300E-01 1.000000
6 D 8.00000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 D 8.00000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -748.97041192
Non-variational initial energy
------------------------------
Total energy = -756.543986
1-e energy = -2800.712807
2-e energy = 1150.657363
HOMO = -0.234032
LUMO = -0.070922
Time after variat. SCF: 0.5
Time prior to 1st pass: 0.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.3831419767 -1.65D+03 2.35D-02 6.04D+00 1.4
d= 0,ls=0.0,diis 2 -751.6630906962 2.72D+00 1.83D-02 3.56D+01 2.2
d= 0,ls=0.0,diis 3 -754.9066939323 -3.24D+00 5.75D-03 5.61D-01 3.0
d= 0,ls=0.0,diis 4 -754.8479006659 5.88D-02 4.19D-03 1.04D+00 3.9
d= 0,ls=0.0,diis 5 -754.9303324697 -8.24D-02 1.92D-03 4.03D-01 4.7
Resetting Diis
d= 0,ls=0.0,diis 6 -754.9709613666 -4.06D-02 6.29D-04 2.23D-02 5.5
d= 0,ls=0.0,diis 7 -754.9730972588 -2.14D-03 8.32D-04 3.43D-03 6.5
d= 0,ls=0.0,diis 8 -754.9683385869 4.76D-03 6.51D-04 4.43D-02 7.4
d= 0,ls=0.0,diis 9 -754.9732168725 -4.88D-03 1.67D-04 2.77D-03 8.4
d= 0,ls=0.0,diis 10 -754.9735311136 -3.14D-04 2.70D-05 4.75D-05 9.4
d= 0,ls=0.0,diis 11 -754.9735367015 -5.59D-06 9.64D-06 3.89D-06 10.3
d= 0,ls=0.0,diis 12 -754.9735367753 -7.37D-08 5.60D-06 3.43D-06 11.3
Total DFT energy = -754.973536775264
One electron energy = -2804.451610813792
Coulomb energy = 1251.911488234307
Exchange-Corr. energy = -95.944871826313
Nuclear repulsion energy = 893.511457630534
Numeric. integr. density = 102.000002075904
Total iterative time = 10.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.902895D+00
MO Center= -2.3D+00, -6.6D-02, 1.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992554 1 C s
Vector 15 Occ=2.000000D+00 E=-1.140881D+00
MO Center= -7.1D-01, -2.7D+00, 1.8D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351917 8 N s 111 0.258118 8 N s
122 0.230865 9 O s 137 0.230746 10 O s
126 0.191882 9 O s 141 0.192263 10 O s
106 -0.165025 8 N s
Vector 16 Occ=2.000000D+00 E=-1.137891D+00
MO Center= -8.5D-01, 2.7D+00, 1.4D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.352645 12 N s 171 0.247101 12 N s
182 0.231599 13 O s 197 0.229251 14 O s
186 0.197309 13 O s 201 0.186562 14 O s
166 -0.164717 12 N s
Vector 17 Occ=2.000000D+00 E=-1.007595D+00
MO Center= 3.2D+00, 1.8D-01, -1.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.466652 11 O s 152 0.436141 11 O s
151 -0.200624 11 O s 62 0.160578 5 C s
Vector 18 Occ=2.000000D+00 E=-9.779828D-01
MO Center= -7.5D-01, -2.8D+00, 2.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.315260 9 O s 137 -0.315692 10 O s
126 0.296745 9 O s 141 -0.294462 10 O s
110 -0.272518 8 N pz 108 -0.165239 8 N px
Vector 19 Occ=2.000000D+00 E=-9.761366D-01
MO Center= -8.8D-01, 2.8D+00, 1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.321223 13 O s 201 -0.320632 14 O s
197 -0.311759 14 O s 182 0.309684 13 O s
168 -0.287209 12 N px 169 -0.153636 12 N py
Vector 20 Occ=2.000000D+00 E=-8.379419D-01
MO Center= 2.7D-01, -5.5D-02, -3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.207744 7 C s 32 0.196357 3 C s
17 0.194264 2 C s
Vector 21 Occ=2.000000D+00 E=-7.712715D-01
MO Center= -2.3D-03, 2.5D-02, 6.9D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.229674 3 C s 92 -0.220640 7 C s
109 -0.172806 8 N py 169 -0.172823 12 N py
Vector 22 Occ=2.000000D+00 E=-7.417697D-01
MO Center= 6.6D-01, -4.8D-02, -6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.230929 5 C s 17 -0.178147 2 C s
77 0.170853 6 C s 66 0.156790 5 C s
47 0.151635 4 C s
Vector 23 Occ=2.000000D+00 E=-6.900801D-01
MO Center= -8.8D-01, -2.7D-03, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.205763 1 C s 6 0.202669 1 C s
17 0.181122 2 C s 171 -0.172607 12 N s
111 -0.163447 8 N s 169 0.161541 12 N py
94 0.158121 7 C py 21 0.155472 2 C s
34 -0.155388 3 C py 109 -0.153188 8 N py
Vector 24 Occ=2.000000D+00 E=-6.599438D-01
MO Center= 9.4D-01, 2.5D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.251391 4 C s 51 0.221732 4 C s
77 -0.218656 6 C s 64 0.215495 5 C py
81 -0.184627 6 C s 171 -0.164265 12 N s
33 0.152517 3 C px
Vector 25 Occ=2.000000D+00 E=-6.269185D-01
MO Center= -4.1D-01, -1.3D-01, -2.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.241140 1 C s 2 0.229724 1 C s
18 -0.192669 2 C px 94 -0.167371 7 C py
34 0.150525 3 C py
Vector 26 Occ=2.000000D+00 E=-5.779514D-01
MO Center= 1.1D+00, -2.9D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.258433 11 O px 93 0.191852 7 C px
154 0.178793 11 O py 6 0.168965 1 C s
81 0.163800 6 C s 62 -0.152016 5 C s
Vector 27 Occ=2.000000D+00 E=-5.469960D-01
MO Center= -3.3D-01, 6.2D-01, 4.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.321419 12 N s 186 -0.261227 13 O s
201 -0.257083 14 O s 111 -0.200263 8 N s
167 0.199818 12 N s 19 -0.193096 2 C py
141 0.173781 10 O s 197 -0.162264 14 O s
32 -0.157436 3 C s 183 0.157782 13 O px
Vector 28 Occ=2.000000D+00 E=-5.216326D-01
MO Center= 8.4D-02, -8.2D-01, 8.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.270035 10 O s 111 0.260907 8 N s
126 -0.259232 9 O s 186 -0.207394 13 O s
63 -0.170063 5 C px 140 -0.169733 10 O pz
109 -0.168340 8 N py 107 0.163300 8 N s
137 -0.158858 10 O s 122 -0.154987 9 O s
Vector 29 Occ=2.000000D+00 E=-5.031166D-01
MO Center= -4.1D-03, -9.9D-01, -3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.293504 8 N px 110 -0.176998 8 N pz
64 0.172739 5 C py 33 -0.171267 3 C px
48 0.167119 4 C px 186 -0.163877 13 O s
138 0.158426 10 O px 125 -0.154867 9 O pz
112 0.150577 8 N px
Vector 30 Occ=2.000000D+00 E=-4.916794D-01
MO Center= -7.4D-01, 2.5D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.487003 12 N pz 174 0.252446 12 N pz
185 0.245883 13 O pz 200 0.242388 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.888105D-01
MO Center= 1.9D-01, 1.4D+00, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.300712 14 O s 169 0.284171 12 N py
33 0.209192 3 C px 198 -0.196475 14 O px
48 -0.192646 4 C px 197 -0.153785 14 O s
Vector 32 Occ=2.000000D+00 E=-4.803039D-01
MO Center= 1.4D-01, -7.2D-01, -1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.286472 8 N py 126 0.206198 9 O s
49 -0.189598 4 C py 94 -0.186472 7 C py
19 0.171387 2 C py
Vector 33 Occ=2.000000D+00 E=-4.708953D-01
MO Center= 6.4D-03, 7.7D-02, 3.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.221704 12 N px 186 0.221051 13 O s
183 -0.216212 13 O px 110 -0.193901 8 N pz
79 0.186357 6 C py 141 0.158878 10 O s
49 -0.154187 4 C py
Vector 34 Occ=2.000000D+00 E=-4.675675D-01
MO Center= -4.4D-01, -2.3D+00, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.338344 10 O s 126 -0.294091 9 O s
110 -0.279316 8 N pz 139 -0.215342 10 O py
140 0.212985 10 O pz 123 0.190203 9 O px
137 0.166289 10 O s 125 0.154220 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.492255D-01
MO Center= -2.9D-01, 1.4D+00, 5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.245680 13 O px 199 -0.242154 14 O py
168 0.238102 12 N px 201 -0.227438 14 O s
186 0.199404 13 O s 21 0.175677 2 C s
169 0.158353 12 N py
Vector 36 Occ=2.000000D+00 E=-4.358017D-01
MO Center= 1.7D-01, -1.1D+00, -6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.244857 8 N px 78 0.231841 6 C px
93 -0.224873 7 C px 153 0.185626 11 O px
125 -0.181993 9 O pz 19 -0.168464 2 C py
64 -0.163163 5 C py 63 -0.155185 5 C px
140 -0.152828 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.040414D-01
MO Center= 4.7D-01, -1.7D-02, -1.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.246377 5 C pz 155 0.234584 11 O pz
5 0.211286 1 C pz 20 0.179479 2 C pz
80 0.159102 6 C pz 159 0.151698 11 O pz
Vector 38 Occ=2.000000D+00 E=-3.900195D-01
MO Center= 1.1D+00, 8.6D-02, -8.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.245694 6 C py 49 0.224431 4 C py
154 -0.188886 11 O py 64 -0.183731 5 C py
217 0.180280 18 H s 219 -0.166893 19 H s
4 0.156117 1 C py 19 0.152394 2 C py
Vector 39 Occ=2.000000D+00 E=-3.846533D-01
MO Center= -1.9D-01, -1.8D-02, 5.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.324632 1 C pz 155 -0.279085 11 O pz
65 -0.230278 5 C pz 159 -0.187451 11 O pz
213 0.184826 16 H s 9 0.162819 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.635288D-01
MO Center= -2.5D-01, -2.0D-02, -4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.347198 2 C px 3 0.324926 1 C px
51 0.192914 4 C s 78 -0.190754 6 C px
7 0.186540 1 C px 154 -0.164330 11 O py
49 -0.154554 4 C py 93 0.153628 7 C px
Vector 41 Occ=2.000000D+00 E=-3.508029D-01
MO Center= 9.6D-01, 3.8D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.286373 11 O py 153 -0.197552 11 O px
4 -0.184723 1 C py 51 -0.184165 4 C s
158 0.177202 11 O py 64 -0.175176 5 C py
79 0.174668 6 C py 49 0.163429 4 C py
156 -0.161067 11 O s 184 0.156487 13 O py
Vector 42 Occ=2.000000D+00 E=-3.428500D-01
MO Center= -4.6D-01, 1.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.313240 1 C py 154 0.232800 11 O py
33 0.198152 3 C px 48 -0.191412 4 C px
215 -0.172695 17 H s 153 -0.164736 11 O px
211 0.160283 15 H s 8 0.156040 1 C py
216 -0.155242 17 H s
Vector 43 Occ=2.000000D+00 E=-3.229438D-01
MO Center= 5.3D-01, -1.8D-01, -2.4D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.350228 11 O pz 159 0.253796 11 O pz
95 -0.236034 7 C pz 35 -0.198169 3 C pz
5 0.187371 1 C pz 20 -0.178316 2 C pz
99 -0.156703 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.866108D-01
MO Center= -4.9D-01, -1.1D+00, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.364295 10 O px 142 0.249690 10 O px
125 0.242415 9 O pz 185 0.240502 13 O pz
123 -0.192737 9 O px 35 -0.180282 3 C pz
129 0.175915 9 O pz 189 0.167325 13 O pz
50 -0.160665 4 C pz
Vector 45 Occ=2.000000D+00 E=-2.847423D-01
MO Center= -8.3D-01, -6.1D-01, 1.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.309312 13 O pz 123 0.282624 9 O px
140 0.225648 10 O pz 200 -0.219203 14 O pz
189 0.215949 13 O pz 124 -0.196240 9 O py
127 0.194886 9 O px 139 0.163431 10 O py
144 0.160100 10 O pz 204 -0.155141 14 O pz
Vector 46 Occ=2.000000D+00 E=-2.806679D-01
MO Center= -3.1D-01, 1.4D+00, 9.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.418299 14 O pz 204 0.290761 14 O pz
185 -0.261437 13 O pz 35 -0.203801 3 C pz
189 -0.183785 13 O pz 50 -0.167715 4 C pz
Vector 47 Occ=2.000000D+00 E=-2.701133D-01
MO Center= -6.7D-01, -5.8D-01, 3.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.315538 9 O py 139 0.309369 10 O py
199 -0.233405 14 O py 198 0.227799 14 O px
128 0.223150 9 O py 143 0.220320 10 O py
36 -0.190745 3 C s 184 -0.168360 13 O py
203 -0.158678 14 O py 202 0.153529 14 O px
Vector 48 Occ=2.000000D+00 E=-2.599349D-01
MO Center= -5.3D-01, 8.0D-01, 3.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.319279 14 O px 199 -0.318852 14 O py
124 -0.274818 9 O py 203 -0.220684 14 O py
202 0.215985 14 O px 139 -0.211905 10 O py
128 -0.194542 9 O py 36 -0.177264 3 C s
34 -0.173037 3 C py 143 -0.154712 10 O py
Vector 49 Occ=2.000000D+00 E=-2.446502D-01
MO Center= -3.0D-01, -1.5D+00, 8.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.263682 9 O py 138 -0.260681 10 O px
139 -0.243997 10 O py 80 0.228667 6 C pz
125 -0.221377 9 O pz 184 -0.214165 13 O py
140 -0.184138 10 O pz 142 -0.178825 10 O px
128 0.176662 9 O py 143 -0.160288 10 O py
Vector 50 Occ=2.000000D+00 E=-2.397273D-01
MO Center= -1.0D+00, 1.6D+00, 7.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.484222 13 O py 188 0.331580 13 O py
198 0.301364 14 O px 202 0.210567 14 O px
4 0.165659 1 C py
Vector 51 Occ=2.000000D+00 E=-2.288547D-01
MO Center= 7.6D-01, -8.2D-03, -7.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.320748 11 O pz 20 0.282342 2 C pz
159 0.253234 11 O pz 50 -0.245229 4 C pz
65 -0.225489 5 C pz 24 0.201800 2 C pz
54 -0.188783 4 C pz 95 0.158810 7 C pz
124 0.153249 9 O py
Vector 52 Occ=0.000000D+00 E=-1.319232D-01
MO Center= -2.4D-01, 1.3D+00, 5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.368077 12 N pz 185 -0.315308 13 O pz
200 -0.299124 14 O pz 174 0.263959 12 N pz
189 -0.264597 13 O pz 204 -0.256981 14 O pz
54 -0.240466 4 C pz 80 0.237541 6 C pz
84 0.231718 6 C pz 50 -0.221975 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.218311D-01
MO Center= -7.0D-01, -1.9D+00, 3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.350464 8 N px 123 -0.271321 9 O px
138 -0.257532 10 O px 110 -0.255544 8 N pz
127 -0.237197 9 O px 114 -0.225547 8 N pz
142 -0.224423 10 O px 112 0.218463 8 N px
81 -0.205368 6 C s 140 0.199628 10 O pz
Vector 54 Occ=0.000000D+00 E=-6.056601D-02
MO Center= 3.0D-01, -3.6D-01, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.412292 7 C pz 95 0.404629 7 C pz
54 0.346927 4 C pz 24 -0.276766 2 C pz
50 0.276314 4 C pz 20 -0.254922 2 C pz
65 -0.229456 5 C pz 69 -0.229182 5 C pz
108 0.173258 8 N px 112 0.172883 8 N px
Vector 55 Occ=0.000000D+00 E=-4.364503D-02
MO Center= 4.6D-01, 6.5D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.380405 3 C pz 69 -0.365572 5 C pz
84 0.353252 6 C pz 35 0.348124 3 C pz
65 -0.346849 5 C pz 170 -0.334534 12 N pz
24 -0.268757 2 C pz 174 -0.268519 12 N pz
80 0.266279 6 C pz 20 -0.243826 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.263980D-02
MO Center= 3.5D+00, 1.1D+00, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.283124 20 H s 156 -0.968838 11 O s
53 -0.618090 4 C py 218 0.553881 18 H s
158 -0.431756 11 O py 66 -0.377242 5 C s
67 0.306330 5 C px 154 -0.298431 11 O py
68 -0.230620 5 C py 38 0.201053 3 C py
Vector 57 Occ=0.000000D+00 E= 3.790060D-02
MO Center= 7.2D-01, -9.5D-02, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.794668 7 C s 111 -0.792374 8 N s
220 -0.784117 19 H s 218 -0.736115 18 H s
171 -0.681553 12 N s 66 0.581057 5 C s
6 -0.565374 1 C s 36 0.502533 3 C s
53 0.382206 4 C py 156 -0.352578 11 O s
Vector 58 Occ=0.000000D+00 E= 7.492754D-02
MO Center= 5.0D-01, 1.4D-01, 3.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.571278 16 H s 69 0.474988 5 C pz
54 -0.471007 4 C pz 84 -0.433984 6 C pz
39 0.410181 3 C pz 65 0.362918 5 C pz
9 -0.325287 1 C pz 99 0.316223 7 C pz
35 0.297594 3 C pz 50 -0.295507 4 C pz
Vector 59 Occ=0.000000D+00 E= 8.842158D-02
MO Center= 5.1D-01, 6.1D-02, -7.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.017022 19 H s 218 -0.868821 18 H s
171 -0.722368 12 N s 83 0.616727 6 C py
6 0.609163 1 C s 212 -0.611048 15 H s
51 0.589522 4 C s 111 0.580784 8 N s
81 -0.550547 6 C s 53 0.395848 4 C py
Vector 60 Occ=0.000000D+00 E= 9.695270D-02
MO Center= -4.1D-01, -3.4D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.431375 1 C s 220 -1.110591 19 H s
214 -0.995975 16 H s 218 -0.641094 18 H s
82 0.623419 6 C px 38 -0.603882 3 C py
83 -0.598661 6 C py 216 -0.600104 17 H s
171 0.554268 12 N s 97 0.499497 7 C px
Vector 61 Occ=0.000000D+00 E= 1.137461D-01
MO Center= -9.8D-01, -9.9D-02, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.450292 1 C s 111 -1.074970 8 N s
214 -1.014934 16 H s 212 -0.877705 15 H s
218 0.763729 18 H s 171 -0.515325 12 N s
96 0.473596 7 C s 7 -0.432347 1 C px
37 -0.431468 3 C px 52 -0.431531 4 C px
Vector 62 Occ=0.000000D+00 E= 1.368901D-01
MO Center= -1.6D+00, -2.4D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.335169 17 H s 212 -1.082319 15 H s
8 1.042701 1 C py 96 0.777686 7 C s
220 -0.751797 19 H s 82 0.641546 6 C px
36 -0.507329 3 C s 171 0.465583 12 N s
6 -0.458935 1 C s 83 -0.361059 6 C py
Vector 63 Occ=0.000000D+00 E= 1.515864D-01
MO Center= 2.9D-01, -5.0D-01, -1.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.428253 8 N s 96 -0.965053 7 C s
51 -0.960147 4 C s 220 -0.942753 19 H s
171 -0.935292 12 N s 81 0.900629 6 C s
218 0.800421 18 H s 83 -0.757716 6 C py
98 0.667707 7 C py 36 0.656533 3 C s
Vector 64 Occ=0.000000D+00 E= 1.617019D-01
MO Center= -1.6D+00, 2.8D-01, 4.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.175147 16 H s 9 1.077659 1 C pz
171 0.959768 12 N s 216 0.891068 17 H s
6 -0.863383 1 C s 212 0.748052 15 H s
218 -0.569752 18 H s 22 -0.542853 2 C px
81 -0.520500 6 C s 51 0.492530 4 C s
Vector 65 Occ=0.000000D+00 E= 1.727913D-01
MO Center= 1.4D+00, 9.0D-01, -6.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.189265 5 C px 22 1.127051 2 C px
218 1.019877 18 H s 98 -0.873854 7 C py
38 0.788392 3 C py 173 0.689311 12 N py
156 -0.682662 11 O s 83 0.659707 6 C py
201 -0.647529 14 O s 53 -0.640143 4 C py
Vector 66 Occ=0.000000D+00 E= 1.806122D-01
MO Center= -6.1D-01, 5.2D-04, 1.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.753284 2 C s 66 1.719502 5 C s
7 -1.107484 1 C px 96 -0.924647 7 C s
36 -0.875458 3 C s 81 -0.841567 6 C s
82 -0.673510 6 C px 83 -0.668106 6 C py
22 -0.625964 2 C px 212 -0.592840 15 H s
Vector 67 Occ=0.000000D+00 E= 2.022101D-01
MO Center= -5.2D-01, -1.3D+00, -3.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.217567 1 C s 113 -1.047766 8 N py
82 -1.034222 6 C px 22 0.996755 2 C px
98 -0.955328 7 C py 97 -0.899365 7 C px
68 -0.828243 5 C py 51 0.786657 4 C s
21 -0.676388 2 C s 7 0.657691 1 C px
Vector 68 Occ=0.000000D+00 E= 2.189747D-01
MO Center= -1.2D+00, 1.4D+00, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.076606 3 C px 6 0.985998 1 C s
173 0.945476 12 N py 51 0.903833 4 C s
212 -0.809801 15 H s 171 0.702188 12 N s
186 -0.661245 13 O s 201 -0.650868 14 O s
216 -0.646162 17 H s 52 -0.606104 4 C px
Vector 69 Occ=0.000000D+00 E= 2.383667D-01
MO Center= 1.6D-01, -9.3D-02, -6.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.109061 5 C s 22 1.753735 2 C px
6 1.418290 1 C s 7 1.400041 1 C px
83 -1.246743 6 C py 36 -1.190199 3 C s
21 -1.078745 2 C s 37 -1.000724 3 C px
67 -0.967583 5 C px 96 -0.960395 7 C s
Vector 70 Occ=0.000000D+00 E= 2.435197D-01
MO Center= 4.1D-01, 2.4D-01, -7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.825413 3 C s 96 -1.515224 7 C s
52 1.391152 4 C px 82 -1.174446 6 C px
81 1.156133 6 C s 97 -1.029035 7 C px
37 0.805576 3 C px 218 -0.777888 18 H s
51 -0.747088 4 C s 98 -0.561435 7 C py
Vector 71 Occ=0.000000D+00 E= 2.661917D-01
MO Center= 1.3D-01, 3.8D-01, -9.7D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.899422 7 C s 66 -1.421703 5 C s
82 1.216838 6 C px 38 0.704575 3 C py
172 0.707698 12 N px 36 -0.685704 3 C s
156 0.672298 11 O s 23 0.668407 2 C py
201 -0.659097 14 O s 67 -0.639182 5 C px
Vector 72 Occ=0.000000D+00 E= 2.846045D-01
MO Center= -3.1D-01, -1.4D+00, -1.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.627384 3 C s 114 1.248053 8 N pz
126 1.008665 9 O s 52 0.958182 4 C px
141 -0.919680 10 O s 66 -0.886819 5 C s
23 -0.756203 2 C py 96 -0.745075 7 C s
112 0.684301 8 N px 81 -0.617246 6 C s
Vector 73 Occ=0.000000D+00 E= 3.431166D-01
MO Center= 4.2D-01, -7.4D-01, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.974328 6 C s 97 -1.997205 7 C px
36 -1.696681 3 C s 68 1.476106 5 C py
23 1.409196 2 C py 83 0.929962 6 C py
114 0.919604 8 N pz 21 -0.854729 2 C s
51 -0.829781 4 C s 141 -0.802190 10 O s
Vector 74 Occ=0.000000D+00 E= 3.739628D-01
MO Center= 1.6D-01, 2.2D-01, -2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.472861 4 C s 37 -3.150632 3 C px
96 -2.865567 7 C s 67 2.796082 5 C px
66 -2.611320 5 C s 81 2.555863 6 C s
22 2.304568 2 C px 52 -2.112792 4 C px
36 -2.099355 3 C s 53 -2.036526 4 C py
Vector 75 Occ=0.000000D+00 E= 3.852290D-01
MO Center= -6.4D-02, 2.8D-01, -1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.971634 2 C s 38 3.448708 3 C py
22 3.230693 2 C px 66 -2.649077 5 C s
98 -2.417998 7 C py 36 -1.918419 3 C s
81 1.877788 6 C s 53 -1.775651 4 C py
23 1.766635 2 C py 172 -1.613778 12 N px
Vector 76 Occ=0.000000D+00 E= 3.892815D-01
MO Center= 5.1D-01, 8.5D-02, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.336070 2 C py 68 -2.843589 5 C py
97 -2.764080 7 C px 82 -2.677629 6 C px
52 2.331192 4 C px 37 2.146917 3 C px
83 -1.759198 6 C py 98 1.725386 7 C py
53 -1.631646 4 C py 38 1.274864 3 C py
Vector 77 Occ=0.000000D+00 E= 4.371237D-01
MO Center= 3.2D-01, -4.7D-02, -2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.546958 7 C s 20 -0.416850 2 C pz
50 -0.416657 4 C pz 95 -0.393445 7 C pz
35 -0.390736 3 C pz 80 -0.383105 6 C pz
99 0.352979 7 C pz 51 -0.331325 4 C s
65 -0.330864 5 C pz 9 0.318512 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.493144D-01
MO Center= -1.0D-01, 7.1D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.171819 3 C s 38 1.063400 3 C py
173 0.882229 12 N py 21 0.749719 2 C s
51 0.692583 4 C s 172 -0.606452 12 N px
32 -0.590283 3 C s 37 -0.578566 3 C px
47 -0.464548 4 C s 97 0.416155 7 C px
Vector 79 Occ=0.000000D+00 E= 4.531504D-01
MO Center= -2.2D-01, -6.4D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.652878 7 C s 113 -0.900067 8 N py
98 -0.874439 7 C py 38 -0.866839 3 C py
66 0.724378 5 C s 53 0.588179 4 C py
92 -0.548839 7 C s 112 -0.533753 8 N px
67 -0.509915 5 C px 77 -0.384342 6 C s
Vector 80 Occ=0.000000D+00 E= 4.716279D-01
MO Center= 8.1D-01, 2.6D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.096473 5 C px 81 1.409439 6 C s
36 -1.336783 3 C s 51 1.174268 4 C s
156 -1.059325 11 O s 83 0.950643 6 C py
96 -0.812226 7 C s 38 -0.791141 3 C py
53 -0.684391 4 C py 173 -0.637721 12 N py
Vector 81 Occ=0.000000D+00 E= 4.895538D-01
MO Center= -2.7D-01, -1.6D-02, -4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.286816 5 C px 96 -0.949145 7 C s
51 0.877578 4 C s 9 0.813710 1 C pz
81 0.810265 6 C s 53 -0.719073 4 C py
82 -0.696403 6 C px 36 -0.589117 3 C s
156 -0.583741 11 O s 38 0.450553 3 C py
Vector 82 Occ=0.000000D+00 E= 4.952395D-01
MO Center= 2.0D-01, -2.6D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.999771 7 C py 52 0.947728 4 C px
37 0.840529 3 C px 23 0.754203 2 C py
51 -0.562631 4 C s 7 0.556789 1 C px
96 0.476402 7 C s 81 -0.452072 6 C s
173 -0.443380 12 N py 36 0.416571 3 C s
Vector 83 Occ=0.000000D+00 E= 5.068380D-01
MO Center= 3.9D-01, 1.2D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.619300 6 C pz 38 0.560359 3 C py
23 0.535551 2 C py 80 -0.535463 6 C pz
51 0.484284 4 C s 54 -0.404889 4 C pz
82 -0.404068 6 C px 97 -0.403011 7 C px
35 0.399836 3 C pz 67 0.371907 5 C px
center of mass
--------------
x = 0.00253610 y = -0.00773216 z = 0.00370671
moments of inertia (a.u.)
------------------
3104.993584387279 -16.586775139901 31.482285989076
-16.586775139901 1919.186725383009 -37.210510497479
31.482285989076 -37.210510497479 4802.605861673094
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.268231 0.634115 0.634115 0.000000
1 0 1 0 0.417477 0.208739 0.208739 0.000000
1 0 0 1 -0.174925 -0.087462 -0.087462 0.000000
2 2 0 0 -52.605795 -516.591027 -516.591027 980.576259
2 1 1 0 3.932711 -5.801699 -5.801699 15.536108
2 1 0 1 -1.353088 8.283955 8.283955 -17.920999
2 0 2 0 -70.441517 -794.209233 -794.209233 1517.976950
2 0 1 1 -0.168623 -9.362144 -9.362144 18.555665
2 0 0 2 -58.771819 -58.584754 -58.584754 58.397689
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.264526 -0.124500 0.022049 0.004953 0.010604 0.013484
2 C -1.419922 -0.046265 -0.032942 0.013179 -0.001006 0.003198
3 C -0.062153 2.247673 0.006175 -0.015157 0.009901 0.000800
4 C 2.591589 2.341026 -0.115712 0.011855 -0.002910 -0.000838
5 C 3.938585 0.094709 -0.234198 -0.014073 -0.008316 0.001744
6 C 2.700248 -2.216426 -0.207931 0.011957 0.012230 -0.003227
7 C 0.051986 -2.266882 -0.085855 -0.017547 -0.014310 0.001851
8 N -1.127959 -4.751494 0.013167 0.007319 0.005669 -0.000332
9 O -2.643519 -5.280995 -1.687397 0.001598 0.002943 0.003035
10 O -0.540443 -6.135529 1.803682 -0.003125 0.001704 -0.000674
11 O 6.508046 0.066552 -0.351739 -0.003622 0.011003 0.000895
12 N -1.366253 4.668034 0.204596 -0.001254 0.001656 -0.002746
13 O -3.699687 4.622114 0.336310 0.001217 -0.023004 -0.004560
14 O -0.029839 6.585917 0.287555 0.000551 -0.008159 0.001576
15 H -5.087880 1.505578 -0.950215 -0.000398 0.003166 -0.003835
16 H -4.939914 -0.161538 1.976025 0.005049 -0.002701 -0.004988
17 H -5.001519 -1.778577 -0.977994 -0.003276 0.008663 -0.003538
18 H 3.566498 4.150628 -0.102862 0.001079 -0.004291 -0.000469
19 H 3.794021 -3.957620 -0.272371 -0.000669 0.002919 -0.001166
20 H 7.156978 1.785257 -0.413722 0.000363 -0.005763 -0.000210
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.19 |
----------------------------------------
| WALL | 0.00 | 2.20 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -754.97353678 0.0D+00 0.02656 0.00695 0.00000 0.00000 15.3
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 1.50615 -0.00684
2 Stretch 1 15 1.09482 0.00445
3 Stretch 1 16 1.09420 -0.00631
4 Stretch 1 17 1.09467 -0.00405
5 Stretch 2 3 1.41075 -0.02593
6 Stretch 2 7 1.41008 -0.00669
7 Stretch 3 4 1.40665 0.00167
8 Stretch 3 12 1.45867 -0.02656
9 Stretch 4 5 1.38745 -0.00957
10 Stretch 4 18 1.08775 -0.00327
11 Stretch 5 6 1.38757 -0.00953
12 Stretch 5 11 1.36120 -0.00334
13 Stretch 6 7 1.40314 0.00541
14 Stretch 6 19 1.08865 -0.00279
15 Stretch 7 8 1.45648 -0.01172
16 Stretch 8 9 1.23755 -0.00391
17 Stretch 8 10 1.23727 -0.00231
18 Stretch 11 20 0.97272 -0.00525
19 Stretch 12 13 1.23700 -0.00102
20 Stretch 12 14 1.23777 -0.00632
21 Bend 1 2 3 122.16662 -0.02151
22 Bend 1 2 7 121.97469 0.01402
23 Bend 2 1 15 111.53101 -0.00190
24 Bend 2 1 16 110.19382 -0.00205
25 Bend 2 1 17 111.63603 0.00415
26 Bend 2 3 4 122.54746 0.00573
27 Bend 2 3 12 121.04042 -0.02398
28 Bend 2 7 6 122.46268 -0.00850
29 Bend 2 7 8 120.98212 0.00294
30 Bend 3 2 7 115.85116 0.00749
31 Bend 3 4 5 119.00421 -0.00450
32 Bend 3 4 18 120.27302 0.00388
33 Bend 3 12 13 117.32692 -0.01710
34 Bend 3 12 14 116.88521 0.00546
35 Bend 4 3 12 116.40909 0.01826
36 Bend 4 5 6 120.80122 0.00179
37 Bend 4 5 11 121.64288 -0.00328
38 Bend 5 4 18 120.72125 0.00062
39 Bend 5 6 7 119.26912 -0.00198
40 Bend 5 6 19 119.64265 0.00043
41 Bend 5 11 20 110.11746 0.00232
42 Bend 6 5 11 117.55203 0.00149
43 Bend 6 7 8 116.55188 0.00556
44 Bend 7 6 19 121.08748 0.00155
45 Bend 7 8 9 117.13277 -0.00174
46 Bend 7 8 10 117.01323 0.00143
47 Bend 9 8 10 125.85090 0.00028
48 Bend 13 12 14 125.76340 0.01164
49 Bend 15 1 16 109.16026 0.00202
50 Bend 15 1 17 105.13131 -0.00256
51 Bend 16 1 17 109.03486 0.00040
52 Torsion 1 2 3 4 -178.18082 -0.00061
53 Torsion 1 2 3 12 2.47525 -0.00149
54 Torsion 1 2 7 6 178.19108 0.00041
55 Torsion 1 2 7 8 -2.49473 0.00010
56 Torsion 2 3 4 5 -1.17217 0.00084
57 Torsion 2 3 4 18 179.27282 0.00010
58 Torsion 2 3 12 13 0.00182 -0.00126
59 Torsion 2 3 12 14 178.30722 -0.00096
60 Torsion 2 7 6 5 1.15139 0.00059
61 Torsion 2 7 6 19 -179.16424 0.00012
62 Torsion 2 7 8 9 59.29330 -0.00068
63 Torsion 2 7 8 10 -120.10373 0.00164
64 Torsion 3 2 1 15 32.54799 -0.00094
65 Torsion 3 2 1 16 -88.85500 -0.00081
66 Torsion 3 2 1 17 149.83046 -0.00270
67 Torsion 3 2 7 6 -2.78682 0.00006
68 Torsion 3 2 7 8 176.52737 -0.00025
69 Torsion 3 4 5 6 -0.64432 -0.00007
70 Torsion 3 4 5 11 -179.91113 -0.00041
71 Torsion 4 3 2 7 2.79913 -0.00065
72 Torsion 4 3 12 13 -179.38071 -0.00203
73 Torsion 4 3 12 14 -1.07531 -0.00172
74 Torsion 4 5 6 7 0.65531 -0.00089
75 Torsion 4 5 6 19 -179.03369 -0.00044
76 Torsion 4 5 11 20 -2.52940 0.00003
77 Torsion 5 4 3 12 178.20021 0.00143
78 Torsion 5 6 7 8 -178.19132 0.00090
79 Torsion 6 5 4 18 178.90864 0.00069
80 Torsion 6 5 11 20 178.18093 -0.00031
81 Torsion 6 7 8 9 -121.35357 -0.00106
82 Torsion 6 7 8 10 59.24940 0.00126
83 Torsion 7 2 1 15 -148.49164 -0.00100
84 Torsion 7 2 1 16 90.10537 -0.00087
85 Torsion 7 2 1 17 -31.20917 -0.00276
86 Torsion 7 2 3 12 -176.54479 -0.00152
87 Torsion 7 6 5 11 179.95128 -0.00059
88 Torsion 8 7 6 19 1.49305 0.00043
89 Torsion 11 5 4 18 -0.35817 0.00035
90 Torsion 11 5 6 19 0.26228 -0.00014
91 Torsion 12 3 4 18 -1.35481 0.00068
Restricting large step in mode 28 eval= 6.4D-02 step=-4.7D-01 new=-3.0D-01
Restricting large step in mode 31 eval= 6.5D-02 step=-4.0D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 14.1
Time prior to 1st pass: 14.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.8882236713 -1.64D+03 4.57D-03 3.91D-01 15.1
d= 0,ls=0.0,diis 2 -754.9621502547 -7.39D-02 2.37D-03 6.05D-02 16.0
d= 0,ls=0.0,diis 3 -754.9199163967 4.22D-02 2.02D-03 4.62D-01 16.9
d= 0,ls=0.0,diis 4 -754.9651599578 -4.52D-02 6.01D-04 3.21D-02 17.9
d= 0,ls=0.0,diis 5 -754.9682502418 -3.09D-03 2.06D-04 2.71D-03 18.8
d= 0,ls=0.0,diis 6 -754.9684503016 -2.00D-04 1.05D-04 8.42D-04 19.8
d= 0,ls=0.0,diis 7 -754.9685238016 -7.35D-05 4.64D-05 1.95D-04 20.7
d= 0,ls=0.0,diis 8 -754.9685423352 -1.85D-05 1.81D-05 1.88D-05 21.6
d= 0,ls=0.0,diis 9 -754.9685444171 -2.08D-06 6.20D-06 3.08D-06 22.6
d= 0,ls=0.0,diis 10 -754.9685447789 -3.62D-07 1.20D-06 8.53D-08 23.5
Total DFT energy = -754.968544778862
One electron energy = -2784.684627453289
Coulomb energy = 1241.960340396961
Exchange-Corr. energy = -95.859118439776
Nuclear repulsion energy = 883.614860717242
Numeric. integr. density = 102.000022351796
Total iterative time = 9.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.915280D+00
MO Center= -2.3D+00, -2.3D-01, -1.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992552 1 C s
Vector 15 Occ=2.000000D+00 E=-1.140443D+00
MO Center= -7.0D-01, -2.7D+00, 1.2D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350777 8 N s 111 0.251039 8 N s
137 0.232787 10 O s 122 0.231085 9 O s
126 0.192526 9 O s 141 0.192529 10 O s
106 -0.164175 8 N s
Vector 16 Occ=2.000000D+00 E=-1.133033D+00
MO Center= -6.8D-01, 2.9D+00, 1.7D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.349729 12 N s 171 0.237642 12 N s
182 0.234180 13 O s 197 0.232110 14 O s
186 0.207863 13 O s 201 0.178031 14 O s
166 -0.162539 12 N s
Vector 17 Occ=2.000000D+00 E=-1.006519D+00
MO Center= 3.2D+00, 1.7D-01, -1.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469548 11 O s 152 0.437333 11 O s
151 -0.201059 11 O s 62 0.158920 5 C s
Vector 18 Occ=2.000000D+00 E=-9.790072D-01
MO Center= -7.4D-01, -2.8D+00, 6.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316894 9 O s 137 -0.315401 10 O s
126 0.300429 9 O s 141 -0.292873 10 O s
110 -0.270232 8 N pz 108 -0.166514 8 N px
Vector 19 Occ=2.000000D+00 E=-9.624632D-01
MO Center= -7.0D-01, 3.0D+00, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.319792 13 O s 201 0.317813 14 O s
168 0.312149 12 N px 186 -0.313151 13 O s
197 0.307981 14 O s
Vector 20 Occ=2.000000D+00 E=-8.349570D-01
MO Center= 2.6D-01, -1.4D-01, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.218851 7 C s 17 0.190465 2 C s
32 0.183337 3 C s 77 0.155294 6 C s
Vector 21 Occ=2.000000D+00 E=-7.683908D-01
MO Center= 4.7D-02, 1.9D-01, 4.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.234605 3 C s 92 -0.209678 7 C s
169 -0.183708 12 N py 109 -0.169804 8 N py
47 0.160881 4 C s 36 0.154322 3 C s
Vector 22 Occ=2.000000D+00 E=-7.400557D-01
MO Center= 5.1D-01, -8.8D-02, -6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.223375 5 C s 17 -0.189115 2 C s
77 0.186391 6 C s 66 0.154159 5 C s
Vector 23 Occ=2.000000D+00 E=-6.902792D-01
MO Center= -7.9D-01, -8.0D-02, 1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.204793 1 C s 6 0.204419 1 C s
169 0.172993 12 N py 111 -0.170500 8 N s
17 0.166847 2 C s 171 -0.163425 12 N s
109 -0.156405 8 N py 94 0.154008 7 C py
Vector 24 Occ=2.000000D+00 E=-6.543389D-01
MO Center= 8.6D-01, 3.3D-01, -4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.246443 4 C s 51 0.227362 4 C s
77 -0.212311 6 C s 64 0.209597 5 C py
171 -0.188636 12 N s 81 -0.173715 6 C s
Vector 25 Occ=2.000000D+00 E=-6.292947D-01
MO Center= -5.5D-01, -1.2D-01, -2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.245248 1 C s 2 0.227654 1 C s
18 -0.188074 2 C px 94 -0.163357 7 C py
34 0.160672 3 C py
Vector 26 Occ=2.000000D+00 E=-5.777096D-01
MO Center= 1.2D+00, -3.7D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.263491 11 O px 93 0.189527 7 C px
154 0.184057 11 O py 6 0.159528 1 C s
62 -0.156828 5 C s 221 0.152471 20 H s
Vector 27 Occ=2.000000D+00 E=-5.436517D-01
MO Center= -1.8D-01, 3.9D-01, 5.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.300373 12 N s 186 -0.240060 13 O s
201 -0.232738 14 O s 111 -0.197909 8 N s
141 0.190861 10 O s 19 -0.188674 2 C py
167 0.189512 12 N s 32 -0.157318 3 C s
96 0.153835 7 C s 126 0.152044 9 O s
Vector 28 Occ=2.000000D+00 E=-5.243529D-01
MO Center= 1.3D-01, -6.2D-01, -4.0D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.256924 10 O s 126 -0.251574 9 O s
111 0.242786 8 N s 186 -0.209432 13 O s
109 -0.173430 8 N py 63 -0.167350 5 C px
140 -0.161660 10 O pz 107 0.153968 8 N s
171 0.153266 12 N s 125 0.151596 9 O pz
Vector 29 Occ=2.000000D+00 E=-5.029657D-01
MO Center= -1.1D-01, -1.2D+00, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.313916 8 N px 110 -0.190425 8 N pz
138 0.173085 10 O px 112 0.164240 8 N px
125 -0.161889 9 O pz 64 0.157091 5 C py
186 -0.157215 13 O s
Vector 30 Occ=2.000000D+00 E=-4.850590D-01
MO Center= 2.2D-01, 1.8D+00, 5.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.302212 12 N py 201 -0.299721 14 O s
198 -0.232577 14 O px 48 -0.229030 4 C px
33 0.211252 3 C px
Vector 31 Occ=2.000000D+00 E=-4.842320D-01
MO Center= -5.9D-01, 2.6D+00, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.488011 12 N pz 174 0.253957 12 N pz
185 0.243362 13 O pz 200 0.243536 14 O pz
Vector 32 Occ=2.000000D+00 E=-4.785397D-01
MO Center= -9.8D-02, -7.3D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.256493 8 N py 126 0.235218 9 O s
123 -0.198119 9 O px 19 0.191590 2 C py
110 0.189693 8 N pz 49 -0.173441 4 C py
94 -0.165267 7 C py 201 0.162084 14 O s
Vector 33 Occ=2.000000D+00 E=-4.698322D-01
MO Center= -3.0D-01, -2.5D+00, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.383028 10 O s 110 -0.301333 8 N pz
126 -0.261548 9 O s 140 0.239843 10 O pz
139 -0.220317 10 O py 137 0.186058 10 O s
123 0.182177 9 O px 124 0.157750 9 O py
109 0.154242 8 N py
Vector 34 Occ=2.000000D+00 E=-4.630111D-01
MO Center= 2.3D-01, 3.5D-01, 8.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.248278 13 O s 183 -0.234838 13 O px
79 0.215861 6 C py 168 0.200253 12 N px
219 -0.187459 19 H s 81 -0.166441 6 C s
51 -0.152997 4 C s
Vector 35 Occ=2.000000D+00 E=-4.485382D-01
MO Center= -3.3D-01, 1.4D+00, 7.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.277391 12 N px 186 0.246164 13 O s
183 -0.238379 13 O px 201 -0.222857 14 O s
199 -0.205537 14 O py 78 0.162387 6 C px
21 0.156740 2 C s 3 0.150608 1 C px
Vector 36 Occ=2.000000D+00 E=-4.373474D-01
MO Center= 2.6D-01, -6.6D-01, -4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.238621 8 N px 78 0.201091 6 C px
93 -0.202029 7 C px 153 0.191009 11 O px
19 -0.174685 2 C py 64 -0.173513 5 C py
125 -0.171069 9 O pz 63 -0.158694 5 C px
Vector 37 Occ=2.000000D+00 E=-4.047254D-01
MO Center= -6.9D-03, -1.2D-01, 1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.250238 1 C pz 65 0.218940 5 C pz
155 0.206916 11 O pz 20 0.188826 2 C pz
95 0.153007 7 C pz
Vector 38 Occ=2.000000D+00 E=-3.901927D-01
MO Center= 6.8D-01, -3.0D-02, -8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.215625 6 C py 4 0.214039 1 C py
154 -0.199770 11 O py 49 0.188539 4 C py
217 0.155242 18 H s 64 -0.152064 5 C py
Vector 39 Occ=2.000000D+00 E=-3.855680D-01
MO Center= 2.1D-01, -1.2D-01, 1.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -0.306503 11 O pz 5 0.300915 1 C pz
65 -0.254180 5 C pz 159 -0.204887 11 O pz
213 0.172095 16 H s 9 0.153031 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.664566D-01
MO Center= -3.1D-01, 6.2D-02, -5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.336065 2 C px 3 0.318578 1 C px
78 -0.193577 6 C px 7 0.182868 1 C px
49 -0.170964 4 C py 93 0.161489 7 C px
Vector 41 Occ=2.000000D+00 E=-3.536759D-01
MO Center= -3.7D-01, -9.5D-02, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.318952 1 C py 154 0.244294 11 O py
33 0.191247 3 C px 48 -0.184418 4 C px
215 -0.176273 17 H s 211 0.164097 15 H s
8 0.160982 1 C py 153 -0.160672 11 O px
216 -0.151285 17 H s
Vector 42 Occ=2.000000D+00 E=-3.509062D-01
MO Center= 1.1D+00, -7.4D-02, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.283851 11 O py 64 -0.206817 5 C py
49 0.198308 4 C py 79 0.198798 6 C py
153 -0.186589 11 O px 158 0.174869 11 O py
51 -0.168059 4 C s 156 -0.164768 11 O s
4 -0.158071 1 C py
Vector 43 Occ=2.000000D+00 E=-3.233043D-01
MO Center= 5.8D-01, -2.3D-01, -1.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352984 11 O pz 159 0.255020 11 O pz
95 -0.240364 7 C pz 35 -0.195730 3 C pz
5 0.182399 1 C pz 20 -0.177657 2 C pz
99 -0.158687 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.885070D-01
MO Center= -4.1D-01, -1.5D+00, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.382882 10 O px 142 0.262198 10 O px
125 0.256105 9 O pz 123 -0.219188 9 O px
35 -0.197400 3 C pz 129 0.186945 9 O pz
185 0.177730 13 O pz 50 -0.170323 4 C pz
Vector 45 Occ=2.000000D+00 E=-2.841301D-01
MO Center= -5.8D-01, -9.7D-01, -1.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.305623 9 O px 185 0.240605 13 O pz
140 0.234181 10 O pz 127 0.210060 9 O px
139 0.192392 10 O py 35 -0.175495 3 C pz
95 0.175430 7 C pz 124 -0.167206 9 O py
144 0.167221 10 O pz 189 0.166668 13 O pz
Vector 46 Occ=2.000000D+00 E=-2.747506D-01
MO Center= -5.0D-01, 1.6D+00, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.367462 14 O pz 185 -0.329443 13 O pz
204 0.259289 14 O pz 189 -0.230496 13 O pz
139 0.224803 10 O py 199 -0.185145 14 O py
143 0.155433 10 O py
Vector 47 Occ=2.000000D+00 E=-2.736917D-01
MO Center= -6.5D-01, 1.4D+00, -5.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.302817 13 O py 200 0.296956 14 O pz
124 -0.270357 9 O py 199 0.224562 14 O py
188 0.212412 13 O py 204 0.208462 14 O pz
128 -0.186924 9 O py 36 0.173900 3 C s
185 -0.172390 13 O pz 203 0.154602 14 O py
Vector 48 Occ=2.000000D+00 E=-2.635516D-01
MO Center= -7.7D-01, -3.7D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.350919 9 O py 184 0.269961 13 O py
139 0.261057 10 O py 199 0.258947 14 O py
128 0.250134 9 O py 143 0.189147 10 O py
188 0.188697 13 O py 203 0.183899 14 O py
94 0.181150 7 C py 34 0.158977 3 C py
Vector 49 Occ=2.000000D+00 E=-2.459604D-01
MO Center= -1.5D-01, -1.9D+00, 6.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.300924 9 O py 139 -0.273137 10 O py
138 -0.245173 10 O px 80 0.238330 6 C pz
125 -0.225570 9 O pz 140 -0.212095 10 O pz
128 0.202232 9 O py 143 -0.180719 10 O py
142 -0.168083 10 O px 84 0.160724 6 C pz
Vector 50 Occ=2.000000D+00 E=-2.362146D-01
MO Center= -5.6D-01, 2.9D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.413791 14 O px 184 0.401781 13 O py
202 0.286360 14 O px 188 0.274702 13 O py
199 -0.243157 14 O py 183 0.225127 13 O px
187 0.160009 13 O px 51 -0.153739 4 C s
203 -0.151662 14 O py
Vector 51 Occ=2.000000D+00 E=-2.300537D-01
MO Center= 9.2D-01, 6.8D-02, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.333637 11 O pz 20 0.296005 2 C pz
159 0.263040 11 O pz 50 -0.244537 4 C pz
65 -0.237248 5 C pz 24 0.211270 2 C pz
54 -0.187594 4 C pz 80 -0.156599 6 C pz
95 0.156872 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.325499D-01
MO Center= -1.8D-01, 1.5D+00, 7.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.370456 12 N pz 185 -0.316987 13 O pz
200 -0.295125 14 O pz 174 0.268481 12 N pz
189 -0.265530 13 O pz 204 -0.256455 14 O pz
54 -0.236496 4 C pz 80 0.232789 6 C pz
84 0.227909 6 C pz 50 -0.216674 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.262125D-01
MO Center= -6.7D-01, -2.0D+00, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.363886 8 N px 123 -0.274282 9 O px
138 -0.269161 10 O px 110 -0.259465 8 N pz
127 -0.236380 9 O px 112 0.234350 8 N px
142 -0.234714 10 O px 114 -0.223259 8 N pz
81 -0.211330 6 C s 140 0.203225 10 O pz
Vector 54 Occ=0.000000D+00 E=-6.170508D-02
MO Center= 3.6D-01, -3.7D-01, -4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.409156 7 C pz 95 0.402377 7 C pz
54 0.343709 4 C pz 24 -0.304866 2 C pz
20 -0.282900 2 C pz 50 0.278014 4 C pz
65 -0.268479 5 C pz 69 -0.262607 5 C pz
112 0.169693 8 N px 108 0.164111 8 N px
Vector 55 Occ=0.000000D+00 E=-4.855984D-02
MO Center= 3.6D-01, 8.4D-01, -9.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.377708 3 C pz 35 0.362081 3 C pz
84 0.359694 6 C pz 170 -0.359293 12 N pz
69 -0.320869 5 C pz 65 -0.304582 5 C pz
174 -0.283823 12 N pz 80 0.274131 6 C pz
24 -0.218446 2 C pz 20 -0.212231 2 C pz
Vector 56 Occ=0.000000D+00 E= 9.892203D-03
MO Center= 3.3D+00, 1.2D+00, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.242228 20 H s 156 -0.913172 11 O s
53 -0.584446 4 C py 218 0.569713 18 H s
158 -0.425567 11 O py 66 -0.382137 5 C s
154 -0.296044 11 O py 67 0.282288 5 C px
6 0.245265 1 C s 68 -0.206319 5 C py
Vector 57 Occ=0.000000D+00 E= 2.506472D-02
MO Center= 4.2D-01, 1.4D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.817007 8 N s 171 0.816643 12 N s
96 -0.670340 7 C s 220 0.561199 19 H s
6 0.550283 1 C s 36 -0.551085 3 C s
218 0.473805 18 H s 66 -0.468685 5 C s
156 0.442441 11 O s 222 -0.300277 20 H s
Vector 58 Occ=0.000000D+00 E= 6.942702D-02
MO Center= 5.5D-01, 2.5D-02, -2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.551484 16 H s 69 0.462010 5 C pz
54 -0.444160 4 C pz 220 -0.438528 19 H s
84 -0.425048 6 C pz 65 0.359939 5 C pz
39 0.353822 3 C pz 9 -0.340389 1 C pz
99 0.298758 7 C pz 50 -0.290830 4 C pz
Vector 59 Occ=0.000000D+00 E= 8.152552D-02
MO Center= 6.4D-01, -7.2D-01, 1.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.406931 19 H s 171 -0.854134 12 N s
83 0.781846 6 C py 38 0.578240 3 C py
81 -0.514387 6 C s 6 -0.509233 1 C s
214 0.476096 16 H s 111 0.459828 8 N s
82 -0.449937 6 C px 216 0.433883 17 H s
Vector 60 Occ=0.000000D+00 E= 8.944505D-02
MO Center= -5.7D-01, 5.7D-01, 5.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.310678 1 C s 218 -1.024994 18 H s
212 -0.908447 15 H s 214 -0.853969 16 H s
53 0.644971 4 C py 111 0.504851 8 N s
97 0.447157 7 C px 66 0.412168 5 C s
98 0.358355 7 C py 82 0.337828 6 C px
Vector 61 Occ=0.000000D+00 E= 1.068014D-01
MO Center= -9.3D-01, -2.4D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.547100 1 C s 111 -0.979352 8 N s
214 -0.975164 16 H s 212 -0.770560 15 H s
218 0.707289 18 H s 220 0.522979 19 H s
216 -0.514725 17 H s 21 -0.499072 2 C s
53 -0.393233 4 C py 37 -0.387120 3 C px
Vector 62 Occ=0.000000D+00 E= 1.243735D-01
MO Center= -1.6D+00, -1.1D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.107057 15 H s 216 -1.019889 17 H s
96 -0.956747 7 C s 36 0.884280 3 C s
8 -0.855176 1 C py 111 0.620503 8 N s
171 -0.565213 12 N s 6 0.560663 1 C s
214 -0.467617 16 H s 81 0.452300 6 C s
Vector 63 Occ=0.000000D+00 E= 1.484719D-01
MO Center= -2.3D-01, -1.1D+00, -6.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -1.207041 19 H s 111 1.170153 8 N s
216 0.986636 17 H s 83 -0.868043 6 C py
98 0.760620 7 C py 214 -0.724876 16 H s
81 0.690883 6 C s 9 0.638664 1 C pz
218 0.517104 18 H s 67 -0.489509 5 C px
Vector 64 Occ=0.000000D+00 E= 1.527038D-01
MO Center= -1.0D+00, 4.8D-01, -1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.031664 15 H s 214 -1.026356 16 H s
9 0.948733 1 C pz 51 0.933957 4 C s
218 -0.856469 18 H s 81 -0.767697 6 C s
171 0.719200 12 N s 36 -0.678651 3 C s
6 -0.605610 1 C s 96 0.523920 7 C s
Vector 65 Occ=0.000000D+00 E= 1.599332D-01
MO Center= -7.3D-01, -2.5D-03, -9.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.889816 2 C s 66 1.311903 5 C s
7 -1.184466 1 C px 96 -1.044844 7 C s
6 -0.836881 1 C s 22 -0.761511 2 C px
51 -0.736974 4 C s 82 -0.721399 6 C px
81 -0.478497 6 C s 83 -0.458242 6 C py
Vector 66 Occ=0.000000D+00 E= 1.681654D-01
MO Center= 9.7D-01, 6.1D-01, -6.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.074013 5 C px 218 1.060390 18 H s
22 0.996540 2 C px 98 -0.803422 7 C py
51 -0.732510 4 C s 216 0.736048 17 H s
53 -0.712732 4 C py 38 0.709102 3 C py
83 0.604420 6 C py 220 0.573622 19 H s
Vector 67 Occ=0.000000D+00 E= 1.951102D-01
MO Center= -4.5D-01, -1.4D+00, -7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.092518 6 C px 6 1.040126 1 C s
113 -0.936599 8 N py 51 0.869123 4 C s
97 -0.803050 7 C px 68 -0.787087 5 C py
66 0.767065 5 C s 22 0.707767 2 C px
98 -0.693317 7 C py 111 0.645751 8 N s
Vector 68 Occ=0.000000D+00 E= 2.232853D-01
MO Center= -6.7D-01, 1.3D+00, 2.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.945212 12 N s 186 -0.924771 13 O s
173 0.904451 12 N py 66 -0.793114 5 C s
67 0.779333 5 C px 187 -0.673788 13 O px
216 -0.596960 17 H s 51 0.562456 4 C s
53 -0.560924 4 C py 201 -0.561140 14 O s
Vector 69 Occ=0.000000D+00 E= 2.353955D-01
MO Center= 2.6D-01, 6.1D-02, -6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.334832 5 C s 36 -1.478903 3 C s
22 1.437151 2 C px 6 1.320796 1 C s
83 -1.265392 6 C py 52 -1.126789 4 C px
96 -1.034979 7 C s 7 1.022251 1 C px
38 0.954650 3 C py 37 -0.930720 3 C px
Vector 70 Occ=0.000000D+00 E= 2.410064D-01
MO Center= 4.5D-01, 1.2D+00, 3.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.910367 3 C s 81 0.876166 6 C s
218 -0.870094 18 H s 97 -0.784669 7 C px
201 -0.783846 14 O s 96 -0.748799 7 C s
173 0.717594 12 N py 52 0.659407 4 C px
67 -0.653487 5 C px 171 0.642747 12 N s
Vector 71 Occ=0.000000D+00 E= 2.534042D-01
MO Center= -1.8D-01, -2.0D-01, -3.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.077554 7 C s 36 -1.473820 3 C s
82 1.228310 6 C px 23 0.952420 2 C py
38 0.896900 3 C py 6 0.866587 1 C s
22 0.852691 2 C px 66 -0.855853 5 C s
7 0.674424 1 C px 216 -0.664298 17 H s
Vector 72 Occ=0.000000D+00 E= 2.776432D-01
MO Center= -3.8D-01, -1.3D+00, -2.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.566815 3 C s 114 1.209690 8 N pz
126 0.958274 9 O s 23 -0.920338 2 C py
141 -0.890072 10 O s 66 -0.834299 5 C s
52 0.794620 4 C px 81 -0.743096 6 C s
97 0.721592 7 C px 112 0.659863 8 N px
Vector 73 Occ=0.000000D+00 E= 3.290507D-01
MO Center= 4.2D-01, -5.4D-01, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 3.075184 6 C s 97 -2.168546 7 C px
23 1.759161 2 C py 36 -1.316777 3 C s
68 1.229744 5 C py 51 -1.027840 4 C s
83 0.958000 6 C py 114 0.833114 8 N pz
37 0.795697 3 C px 6 0.784505 1 C s
Vector 74 Occ=0.000000D+00 E= 3.703195D-01
MO Center= -4.6D-02, 3.7D-03, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.600156 3 C py 22 3.478829 2 C px
66 -3.384788 5 C s 21 3.067478 2 C s
53 -2.865827 4 C py 96 -2.450090 7 C s
51 2.423191 4 C s 81 2.293015 6 C s
67 2.163786 5 C px 98 -2.157698 7 C py
Vector 75 Occ=0.000000D+00 E= 3.738346D-01
MO Center= 1.3D-01, 7.2D-01, 9.8D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.700377 4 C s 21 -2.153481 2 C s
82 -1.598407 6 C px 67 1.565579 5 C px
97 -1.538594 7 C px 37 -1.431577 3 C px
81 1.400454 6 C s 172 1.227463 12 N px
96 -1.069687 7 C s 98 1.014746 7 C py
Vector 76 Occ=0.000000D+00 E= 3.919579D-01
MO Center= 7.7D-01, -2.2D-01, -9.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.203006 4 C px 37 3.179248 3 C px
23 2.887028 2 C py 83 -2.482075 6 C py
68 -2.315332 5 C py 98 2.130429 7 C py
51 -1.938000 4 C s 97 -1.801675 7 C px
82 -1.766647 6 C px 36 1.723088 3 C s
Vector 77 Occ=0.000000D+00 E= 4.312748D-01
MO Center= -1.0D+00, -3.3D-01, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.288544 3 C s 96 -1.078226 7 C s
98 0.954741 7 C py 113 0.889105 8 N py
8 0.830320 1 C py 23 -0.821768 2 C py
97 0.809839 7 C px 37 -0.757609 3 C px
173 0.584219 12 N py 81 -0.439244 6 C s
Vector 78 Occ=0.000000D+00 E= 4.378192D-01
MO Center= 3.3D-01, 1.5D-01, -8.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.617970 3 C s 35 -0.411400 3 C pz
50 -0.410538 4 C pz 20 -0.407306 2 C pz
80 -0.390157 6 C pz 81 -0.385452 6 C s
95 -0.366652 7 C pz 39 0.355523 3 C pz
65 -0.338125 5 C pz 98 0.329495 7 C py
Vector 79 Occ=0.000000D+00 E= 4.486912D-01
MO Center= 3.0D-01, 3.0D-01, -5.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.400505 2 C s 22 0.797201 2 C px
38 0.793264 3 C py 98 -0.789659 7 C py
173 0.728750 12 N py 36 0.669517 3 C s
66 0.516805 5 C s 32 -0.502207 3 C s
92 -0.472151 7 C s 47 -0.468473 4 C s
Vector 80 Occ=0.000000D+00 E= 4.712615D-01
MO Center= 4.6D-01, 5.9D-02, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.894226 5 C px 81 1.358432 6 C s
51 1.253362 4 C s 36 -1.112948 3 C s
156 -0.949475 11 O s 96 -0.940559 7 C s
82 -0.770637 6 C px 83 0.755331 6 C py
53 -0.698196 4 C py 38 -0.676416 3 C py
Vector 81 Occ=0.000000D+00 E= 4.899740D-01
MO Center= -3.8D-02, -1.1D-01, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.347546 5 C px 9 0.797471 1 C pz
51 0.794393 4 C s 81 0.781734 6 C s
96 -0.771165 7 C s 53 -0.672658 4 C py
156 -0.652186 11 O s 82 -0.628072 6 C px
36 -0.441715 3 C s 98 0.403060 7 C py
Vector 82 Occ=0.000000D+00 E= 4.993135D-01
MO Center= 2.8D-01, -4.2D-01, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.070388 7 C py 37 0.795713 3 C px
52 0.763612 4 C px 23 0.750523 2 C py
7 0.484060 1 C px 114 0.460017 8 N pz
113 0.437386 8 N py 21 -0.415027 2 C s
84 0.415031 6 C pz 36 0.405210 3 C s
Vector 83 Occ=0.000000D+00 E= 5.041366D-01
MO Center= -8.9D-02, 7.0D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.841016 3 C py 23 0.957060 2 C py
21 0.888799 2 C s 173 0.851284 12 N py
53 -0.800732 4 C py 82 -0.706432 6 C px
96 -0.661346 7 C s 67 0.578073 5 C px
8 -0.545215 1 C py 66 -0.546237 5 C s
center of mass
--------------
x = 0.05297619 y = 0.08532276 z = 0.01053531
moments of inertia (a.u.)
------------------
3304.816078830536 -66.779498465443 30.862903204627
-66.779498465443 1884.147502571798 -63.225803775297
30.862903204627 -63.225803775297 4962.197355290796
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.101690 -1.812061 -1.812061 4.725813
1 0 1 0 0.168048 -4.210098 -4.210098 8.588244
1 0 0 1 -0.187971 -0.410901 -0.410901 0.633832
2 2 0 0 -51.988126 -507.419263 -507.419263 962.850400
2 1 1 0 4.231224 -19.905962 -19.905962 44.043148
2 1 0 1 -1.289370 8.018816 8.018816 -17.327002
2 0 2 0 -72.112686 -845.021271 -845.021271 1617.929856
2 0 1 1 -0.454652 -16.024435 -16.024435 31.594219
2 0 0 2 -58.950913 -59.314128 -59.314128 59.677343
Line search:
step= 1.00 grad=-3.5D-02 hess= 4.0D-02 energy= -754.968545 mode=bracket
new step= 0.44 predicted energy= -754.981152
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.28602370 -0.13891156 0.00206992
2 C 6.0000 -0.78096273 -0.01546419 -0.01949000
3 C 6.0000 -0.05114710 1.20868903 0.00314371
4 C 6.0000 1.35403494 1.24187761 -0.06435149
5 C 6.0000 2.07906541 0.05542343 -0.12473321
6 C 6.0000 1.41657249 -1.16701497 -0.10465534
7 C 6.0000 0.01881007 -1.18082783 -0.04435699
8 N 7.0000 -0.59802093 -2.50739613 0.00552078
9 O 8.0000 -1.39126489 -2.80429184 -0.89949624
10 O 8.0000 -0.27088108 -3.23805974 0.95041844
11 O 8.0000 3.44050801 0.03112652 -0.18702600
12 N 7.0000 -0.67425455 2.54101455 0.11870550
13 O 8.0000 -1.90179165 2.66469137 0.21520616
14 O 8.0000 0.11093105 3.50157790 0.14736610
15 H 1.0000 -2.77227809 0.68895650 -0.51778141
16 H 1.0000 -2.65707015 -0.17137112 1.03544905
17 H 1.0000 -2.60704486 -1.05023308 -0.51824224
18 H 1.0000 1.86630815 2.20387883 -0.05653415
19 H 1.0000 1.98801312 -2.09535706 -0.13360331
20 H 1.0000 3.78229255 0.94484472 -0.22215633
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.5535848023
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.0718960130 3.8154145083 0.2914388981
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 23.7
Time prior to 1st pass: 23.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9544043609 -1.64D+03 2.44D-03 1.20D-01 24.6
d= 0,ls=0.0,diis 2 -754.9783883436 -2.40D-02 7.54D-04 5.10D-03 25.6
d= 0,ls=0.0,diis 3 -754.9757296247 2.66D-03 6.05D-04 2.92D-02 26.5
d= 0,ls=0.0,diis 4 -754.9784899039 -2.76D-03 2.60D-04 5.05D-03 27.5
d= 0,ls=0.0,diis 5 -754.9788776437 -3.88D-04 1.08D-04 1.27D-03 28.4
d= 0,ls=0.0,diis 6 -754.9790145927 -1.37D-04 2.34D-05 3.36D-05 29.4
d= 0,ls=0.0,diis 7 -754.9790175546 -2.96D-06 1.13D-05 8.39D-06 30.3
d= 0,ls=0.0,diis 8 -754.9790181187 -5.64D-07 5.87D-06 3.22D-06 31.3
Total DFT energy = -754.979018118731
One electron energy = -2794.553675661402
Coulomb energy = 1246.920621249703
Exchange-Corr. energy = -95.899548509308
Nuclear repulsion energy = 888.553584802276
Numeric. integr. density = 101.999987040838
Total iterative time = 7.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.910122D+00
MO Center= -2.3D+00, -1.4D-01, 2.1D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992546 1 C s
Vector 15 Occ=2.000000D+00 E=-1.140752D+00
MO Center= -7.0D-01, -2.7D+00, 1.6D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351509 8 N s 111 0.254871 8 N s
122 0.230945 9 O s 137 0.231719 10 O s
126 0.192080 9 O s 141 0.192360 10 O s
106 -0.164667 8 N s
Vector 16 Occ=2.000000D+00 E=-1.135187D+00
MO Center= -7.8D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351665 12 N s 171 0.243528 12 N s
182 0.232598 13 O s 197 0.231144 14 O s
186 0.200184 13 O s 201 0.183289 14 O s
166 -0.163839 12 N s
Vector 17 Occ=2.000000D+00 E=-1.007209D+00
MO Center= 3.2D+00, 1.7D-01, -1.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.467982 11 O s 152 0.436663 11 O s
151 -0.200818 11 O s 62 0.159853 5 C s
Vector 18 Occ=2.000000D+00 E=-9.784814D-01
MO Center= -7.4D-01, -2.8D+00, 1.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316147 9 O s 137 -0.315573 10 O s
126 0.298338 9 O s 141 -0.293833 10 O s
110 -0.271629 8 N pz 108 -0.165888 8 N px
Vector 19 Occ=2.000000D+00 E=-9.694929D-01
MO Center= -8.1D-01, 2.9D+00, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.317994 14 O s 182 -0.315501 13 O s
186 -0.315904 13 O s 197 0.310136 14 O s
168 0.301416 12 N px
Vector 20 Occ=2.000000D+00 E=-8.366356D-01
MO Center= 2.7D-01, -9.5D-02, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.212754 7 C s 17 0.192665 2 C s
32 0.190714 3 C s 77 0.151227 6 C s
Vector 21 Occ=2.000000D+00 E=-7.700017D-01
MO Center= 2.2D-02, 9.4D-02, 2.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.232125 3 C s 92 -0.216145 7 C s
169 -0.178837 12 N py 109 -0.171819 8 N py
Vector 22 Occ=2.000000D+00 E=-7.410788D-01
MO Center= 6.0D-01, -6.3D-02, -6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.227951 5 C s 17 -0.183268 2 C s
77 0.177739 6 C s 66 0.155795 5 C s
Vector 23 Occ=2.000000D+00 E=-6.900652D-01
MO Center= -8.4D-01, -4.9D-02, 1.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206343 1 C s 6 0.203805 1 C s
17 0.175416 2 C s 111 -0.167277 8 N s
169 0.167504 12 N py 171 -0.164897 12 N s
94 0.156889 7 C py 109 -0.155165 8 N py
34 -0.150815 3 C py
Vector 24 Occ=2.000000D+00 E=-6.575323D-01
MO Center= 9.1D-01, 2.9D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.249256 4 C s 51 0.224106 4 C s
77 -0.216269 6 C s 64 0.213154 5 C py
81 -0.180125 6 C s 171 -0.175527 12 N s
Vector 25 Occ=2.000000D+00 E=-6.282139D-01
MO Center= -4.8D-01, -1.3D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.243859 1 C s 2 0.230073 1 C s
18 -0.190978 2 C px 94 -0.165202 7 C py
34 0.155209 3 C py
Vector 26 Occ=2.000000D+00 E=-5.777521D-01
MO Center= 1.2D+00, -3.4D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.262094 11 O px 93 0.190385 7 C px
154 0.183291 11 O py 6 0.166587 1 C s
81 0.156507 6 C s 62 -0.153307 5 C s
221 0.152239 20 H s
Vector 27 Occ=2.000000D+00 E=-5.447602D-01
MO Center= -2.5D-01, 4.8D-01, 5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.311351 12 N s 186 -0.248025 13 O s
201 -0.247281 14 O s 111 -0.200869 8 N s
167 0.194928 12 N s 19 -0.193519 2 C py
141 0.184632 10 O s 32 -0.157092 3 C s
197 -0.152980 14 O s 96 0.151796 7 C s
Vector 28 Occ=2.000000D+00 E=-5.227644D-01
MO Center= 1.1D-01, -7.0D-01, 2.1D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.262399 10 O s 126 -0.255337 9 O s
111 0.251362 8 N s 186 -0.210279 13 O s
63 -0.168821 5 C px 109 -0.169620 8 N py
140 -0.164840 10 O pz 107 0.158200 8 N s
137 -0.153560 10 O s 171 0.153856 12 N s
Vector 29 Occ=2.000000D+00 E=-5.029878D-01
MO Center= -5.7D-02, -1.1D+00, -3.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.304573 8 N px 110 -0.184273 8 N pz
64 0.165504 5 C py 138 0.165783 10 O px
186 -0.162098 13 O s 125 -0.158575 9 O pz
112 0.157587 8 N px 33 -0.156774 3 C px
48 0.150483 4 C px
Vector 30 Occ=2.000000D+00 E=-4.879260D-01
MO Center= -5.9D-01, 2.5D+00, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.464191 12 N pz 174 0.242879 12 N pz
185 0.235555 13 O pz 200 0.233700 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.866591D-01
MO Center= 1.4D-01, 1.8D+00, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.309017 14 O s 169 -0.280248 12 N py
33 -0.211376 3 C px 198 0.207632 14 O px
48 0.202445 4 C px 170 -0.169049 12 N pz
197 0.153185 14 O s
Vector 32 Occ=2.000000D+00 E=-4.797091D-01
MO Center= 5.2D-02, -7.9D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.285008 8 N py 126 0.218821 9 O s
49 -0.190420 4 C py 19 0.181990 2 C py
94 -0.181309 7 C py 123 -0.169232 9 O px
Vector 33 Occ=2.000000D+00 E=-4.693585D-01
MO Center= -4.0D-01, -2.4D+00, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.364073 10 O s 110 -0.326963 8 N pz
126 -0.276455 9 O s 139 -0.232635 10 O py
123 0.215540 9 O px 140 0.200813 10 O pz
137 0.177618 10 O s 114 -0.153348 8 N pz
Vector 34 Occ=2.000000D+00 E=-4.659570D-01
MO Center= 1.2D-01, 4.9D-02, 5.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.231335 13 O s 183 -0.222568 13 O px
168 0.211396 12 N px 79 0.182809 6 C py
219 -0.174494 19 H s 81 -0.168044 6 C s
78 -0.161404 6 C px 51 -0.150900 4 C s
Vector 35 Occ=2.000000D+00 E=-4.487226D-01
MO Center= -3.6D-01, 1.6D+00, 7.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.270197 12 N px 183 -0.257854 13 O px
186 0.235430 13 O s 199 -0.231923 14 O py
201 -0.229642 14 O s 21 0.167670 2 C s
Vector 36 Occ=2.000000D+00 E=-4.368943D-01
MO Center= 2.0D-01, -9.7D-01, -5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.245498 8 N px 78 0.218416 6 C px
93 -0.215360 7 C px 153 0.189036 11 O px
125 -0.178607 9 O pz 19 -0.175664 2 C py
64 -0.168628 5 C py 63 -0.157301 5 C px
140 -0.152524 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.045699D-01
MO Center= 2.2D-01, -6.0D-02, -6.6D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.233655 1 C pz 65 0.231916 5 C pz
155 0.219755 11 O pz 20 0.185147 2 C pz
80 0.153369 6 C pz
Vector 38 Occ=2.000000D+00 E=-3.901063D-01
MO Center= 9.6D-01, 3.9D-02, -8.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.235273 6 C py 49 0.210893 4 C py
154 -0.193409 11 O py 4 0.183216 1 C py
64 -0.171942 5 C py 217 0.170887 18 H s
219 -0.160387 19 H s
Vector 39 Occ=2.000000D+00 E=-3.853958D-01
MO Center= 2.6D-02, -7.1D-02, 3.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.313915 1 C pz 155 -0.294125 11 O pz
65 -0.244106 5 C pz 159 -0.197020 11 O pz
213 0.179437 16 H s 9 0.158314 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.653358D-01
MO Center= -2.7D-01, 9.9D-03, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.342918 2 C px 3 0.322401 1 C px
78 -0.192596 6 C px 7 0.184935 1 C px
51 0.173787 4 C s 49 -0.163155 4 C py
93 0.157243 7 C px
Vector 41 Occ=2.000000D+00 E=-3.506758D-01
MO Center= 1.1D+00, -3.2D-02, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.293301 11 O py 153 -0.199282 11 O px
64 -0.191550 5 C py 79 0.185198 6 C py
158 0.181261 11 O py 49 0.179535 4 C py
51 -0.177075 4 C s 4 -0.168199 1 C py
156 -0.166689 11 O s 157 -0.151006 11 O px
Vector 42 Occ=2.000000D+00 E=-3.481834D-01
MO Center= -5.8D-01, 1.9D-03, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.331278 1 C py 154 0.228726 11 O py
33 0.191301 3 C px 48 -0.181903 4 C px
215 -0.180931 17 H s 211 0.170752 15 H s
8 0.165844 1 C py 216 -0.158722 17 H s
153 -0.155168 11 O px
Vector 43 Occ=2.000000D+00 E=-3.231204D-01
MO Center= 5.6D-01, -2.1D-01, -9.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.351917 11 O pz 159 0.254727 11 O pz
95 -0.239670 7 C pz 35 -0.196253 3 C pz
5 0.186378 1 C pz 20 -0.178359 2 C pz
99 -0.158569 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.874400D-01
MO Center= -4.5D-01, -1.6D+00, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.384248 10 O px 142 0.263225 10 O px
125 0.257162 9 O pz 123 -0.221997 9 O px
129 0.186944 9 O pz 35 -0.184741 3 C pz
185 0.182453 13 O pz 50 -0.161833 4 C pz
Vector 45 Occ=2.000000D+00 E=-2.844525D-01
MO Center= -6.4D-01, -7.0D-01, -6.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.282516 9 O px 185 0.278708 13 O pz
140 0.227660 10 O pz 127 0.195262 9 O px
189 0.193416 13 O pz 124 -0.191361 9 O py
139 0.174299 10 O py 95 0.169626 7 C pz
35 -0.167624 3 C pz 144 0.162279 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.779015D-01
MO Center= -4.6D-01, 2.1D+00, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.459461 14 O pz 185 -0.340797 13 O pz
204 0.321504 14 O pz 189 -0.238614 13 O pz
35 -0.160157 3 C pz
Vector 47 Occ=2.000000D+00 E=-2.717745D-01
MO Center= -7.2D-01, -1.8D-01, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.303943 9 O py 139 0.288255 10 O py
184 -0.256802 13 O py 199 -0.254607 14 O py
128 0.214843 9 O py 143 0.205465 10 O py
36 -0.201679 3 C s 198 0.181701 14 O px
188 -0.177763 13 O py 203 -0.174696 14 O py
Vector 48 Occ=2.000000D+00 E=-2.613968D-01
MO Center= -7.0D-01, 2.8D-01, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.305727 9 O py 199 0.298509 14 O py
184 0.250363 13 O py 139 0.231938 10 O py
128 0.217138 9 O py 203 0.209377 14 O py
198 -0.199110 14 O px 188 0.174864 13 O py
34 0.173625 3 C py 143 0.168460 10 O py
Vector 49 Occ=2.000000D+00 E=-2.454951D-01
MO Center= -2.8D-01, -1.3D+00, 7.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.273601 9 O py 138 -0.241577 10 O px
139 -0.242267 10 O py 80 0.223578 6 C pz
125 -0.216679 9 O pz 184 -0.202513 13 O py
140 -0.189394 10 O pz 128 0.183400 9 O py
142 -0.165686 10 O px 143 -0.158975 10 O py
Vector 50 Occ=2.000000D+00 E=-2.414905D-01
MO Center= -7.5D-01, 2.0D+00, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.434828 13 O py 198 0.376434 14 O px
188 0.294743 13 O py 202 0.260961 14 O px
199 -0.157680 14 O py
Vector 51 Occ=2.000000D+00 E=-2.296775D-01
MO Center= 9.2D-01, -2.8D-02, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.333408 11 O pz 20 0.294100 2 C pz
159 0.263062 11 O pz 50 -0.247636 4 C pz
65 -0.235016 5 C pz 24 0.209427 2 C pz
54 -0.190676 4 C pz 95 0.158668 7 C pz
80 -0.151253 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.320174D-01
MO Center= -2.1D-01, 1.4D+00, 6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.367148 12 N pz 185 -0.315581 13 O pz
200 -0.296259 14 O pz 174 0.264182 12 N pz
189 -0.264222 13 O pz 204 -0.255628 14 O pz
54 -0.239466 4 C pz 80 0.236028 6 C pz
84 0.230740 6 C pz 50 -0.220467 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.237838D-01
MO Center= -6.9D-01, -1.9D+00, 3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.355658 8 N px 123 -0.272158 9 O px
138 -0.261928 10 O px 110 -0.256791 8 N pz
127 -0.236725 9 O px 142 -0.228364 10 O px
112 0.224596 8 N px 114 -0.224522 8 N pz
81 -0.207375 6 C s 140 0.200787 10 O pz
Vector 54 Occ=0.000000D+00 E=-6.111329D-02
MO Center= 3.3D-01, -3.6D-01, -4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.412027 7 C pz 95 0.404671 7 C pz
54 0.346134 4 C pz 24 -0.289132 2 C pz
50 0.277726 4 C pz 20 -0.266935 2 C pz
65 -0.246357 5 C pz 69 -0.243481 5 C pz
112 0.172180 8 N px 108 0.169689 8 N px
Vector 55 Occ=0.000000D+00 E=-4.564130D-02
MO Center= 4.1D-01, 7.4D-01, -2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.378729 3 C pz 84 0.355571 6 C pz
35 0.353749 3 C pz 69 -0.347464 5 C pz
170 -0.347775 12 N pz 65 -0.329912 5 C pz
174 -0.277071 12 N pz 80 0.269166 6 C pz
24 -0.247167 2 C pz 20 -0.230600 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.151096D-02
MO Center= 3.4D+00, 1.1D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.273451 20 H s 156 -0.954227 11 O s
53 -0.601087 4 C py 218 0.549846 18 H s
158 -0.431912 11 O py 66 -0.372723 5 C s
67 0.298761 5 C px 154 -0.299618 11 O py
68 -0.221659 5 C py 6 0.182467 1 C s
Vector 57 Occ=0.000000D+00 E= 3.274990D-02
MO Center= 5.4D-01, -2.7D-02, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -0.814575 8 N s 96 0.740993 7 C s
171 -0.742488 12 N s 220 -0.695014 19 H s
218 -0.632109 18 H s 6 -0.577722 1 C s
66 0.547527 5 C s 36 0.524335 3 C s
156 -0.370845 11 O s 53 0.319553 4 C py
Vector 58 Occ=0.000000D+00 E= 7.252430D-02
MO Center= 5.1D-01, 1.1D-01, -6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.573749 16 H s 69 0.472916 5 C pz
54 -0.462964 4 C pz 84 -0.433929 6 C pz
39 0.389633 3 C pz 65 0.364274 5 C pz
9 -0.336444 1 C pz 99 0.311405 7 C pz
50 -0.295881 4 C pz 35 0.290652 3 C pz
Vector 59 Occ=0.000000D+00 E= 8.693649D-02
MO Center= 7.3D-01, -3.5D-01, -9.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.282646 19 H s 171 -0.856966 12 N s
83 0.750839 6 C py 218 -0.605252 18 H s
81 -0.581161 6 C s 111 0.543436 8 N s
51 0.538517 4 C s 212 -0.427851 15 H s
38 0.412408 3 C py 216 0.397998 17 H s
Vector 60 Occ=0.000000D+00 E= 9.217189D-02
MO Center= -6.2D-01, 1.3D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.495122 1 C s 214 -1.024613 16 H s
218 -0.887973 18 H s 220 -0.728997 19 H s
212 -0.683504 15 H s 53 0.588234 4 C py
82 0.547191 6 C px 97 0.509799 7 C px
38 -0.497425 3 C py 98 0.441995 7 C py
Vector 61 Occ=0.000000D+00 E= 1.107950D-01
MO Center= -9.3D-01, -2.1D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.459207 1 C s 111 -1.058194 8 N s
214 -0.978351 16 H s 212 -0.838668 15 H s
218 0.728288 18 H s 220 0.503301 19 H s
171 -0.459941 12 N s 37 -0.437070 3 C px
7 -0.425757 1 C px 96 0.417604 7 C s
Vector 62 Occ=0.000000D+00 E= 1.310540D-01
MO Center= -1.8D+00, -1.0D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -1.221946 17 H s 212 1.112871 15 H s
8 -1.001678 1 C py 96 -0.895894 7 C s
36 0.707565 3 C s 171 -0.577597 12 N s
82 -0.529841 6 C px 6 0.514122 1 C s
214 -0.416313 16 H s 220 0.414195 19 H s
Vector 63 Occ=0.000000D+00 E= 1.497579D-01
MO Center= 1.5D-01, -7.9D-01, -4.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.348116 8 N s 220 -1.113631 19 H s
51 -0.845320 4 C s 81 0.846032 6 C s
83 -0.837146 6 C py 218 0.766078 18 H s
98 0.730279 7 C py 171 -0.665892 12 N s
216 0.664108 17 H s 96 -0.638264 7 C s
Vector 64 Occ=0.000000D+00 E= 1.583255D-01
MO Center= -1.4D+00, 3.7D-01, 2.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.138781 16 H s 9 1.064215 1 C pz
212 0.900253 15 H s 171 0.870838 12 N s
216 0.796679 17 H s 6 -0.773618 1 C s
51 0.689848 4 C s 218 -0.690047 18 H s
81 -0.597935 6 C s 36 -0.460607 3 C s
Vector 65 Occ=0.000000D+00 E= 1.698615D-01
MO Center= -1.3D-01, 1.9D-01, -8.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.961156 2 C s 66 1.645536 5 C s
96 -1.062906 7 C s 7 -0.928693 1 C px
82 -0.820939 6 C px 36 -0.693713 3 C s
51 -0.623907 4 C s 81 -0.588887 6 C s
6 -0.549167 1 C s 201 -0.474657 14 O s
Vector 66 Occ=0.000000D+00 E= 1.710228D-01
MO Center= 7.4D-01, 5.5D-01, -4.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.272236 2 C px 67 1.213387 5 C px
218 0.978645 18 H s 7 0.907254 1 C px
83 0.801702 6 C py 98 -0.792957 7 C py
53 -0.788884 4 C py 38 0.778630 3 C py
6 0.729766 1 C s 222 -0.614275 20 H s
Vector 67 Occ=0.000000D+00 E= 1.992321D-01
MO Center= -5.5D-01, -1.4D+00, -6.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.211533 1 C s 82 -1.069873 6 C px
113 -1.001947 8 N py 22 0.894817 2 C px
97 -0.876451 7 C px 51 0.871232 4 C s
98 -0.830348 7 C py 68 -0.800433 5 C py
21 -0.678756 2 C s 141 -0.635486 10 O s
Vector 68 Occ=0.000000D+00 E= 2.202512D-01
MO Center= -9.7D-01, 1.7D+00, 2.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 1.000131 12 N py 171 0.898560 12 N s
186 -0.844371 13 O s 37 -0.831065 3 C px
51 0.741998 4 C s 201 -0.685276 14 O s
187 -0.656641 13 O px 216 -0.582954 17 H s
52 -0.559947 4 C px 38 0.542569 3 C py
Vector 69 Occ=0.000000D+00 E= 2.361566D-01
MO Center= 2.6D-01, -8.1D-02, -6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.238635 5 C s 22 1.672142 2 C px
6 1.441128 1 C s 36 -1.302227 3 C s
83 -1.291848 6 C py 7 1.267235 1 C px
96 -1.053016 7 C s 52 -0.986384 4 C px
37 -0.979604 3 C px 21 -0.894853 2 C s
Vector 70 Occ=0.000000D+00 E= 2.425843D-01
MO Center= 4.4D-01, 4.2D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.627344 3 C s 96 -1.281302 7 C s
52 1.179029 4 C px 81 1.116985 6 C s
82 -0.973902 6 C px 97 -0.939936 7 C px
218 -0.847495 18 H s 37 0.593575 3 C px
51 -0.573684 4 C s 66 -0.558205 5 C s
Vector 71 Occ=0.000000D+00 E= 2.598421D-01
MO Center= 2.1D-02, 2.3D-01, -6.0D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.968958 7 C s 66 -1.224977 5 C s
82 1.212905 6 C px 36 -0.973371 3 C s
23 0.763776 2 C py 38 0.756764 3 C py
22 0.721914 2 C px 172 0.681519 12 N px
113 -0.608139 8 N py 201 -0.609474 14 O s
Vector 72 Occ=0.000000D+00 E= 2.816291D-01
MO Center= -3.2D-01, -1.4D+00, -1.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.612058 3 C s 114 1.239512 8 N pz
126 0.991521 9 O s 141 -0.916590 10 O s
52 0.905243 4 C px 66 -0.902904 5 C s
23 -0.814063 2 C py 112 0.674193 8 N px
96 -0.666973 7 C s 81 -0.640347 6 C s
Vector 73 Occ=0.000000D+00 E= 3.374809D-01
MO Center= 4.3D-01, -6.3D-01, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 3.022887 6 C s 97 -2.112526 7 C px
23 1.636507 2 C py 36 -1.595414 3 C s
68 1.362770 5 C py 51 -0.968056 4 C s
83 0.918331 6 C py 114 0.875223 8 N pz
141 -0.775051 10 O s 113 -0.697604 8 N py
Vector 74 Occ=0.000000D+00 E= 3.745300D-01
MO Center= 6.0D-02, 1.8D-01, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.137552 4 C s 66 -2.990626 5 C s
67 2.924484 5 C px 81 2.923141 6 C s
96 -2.882295 7 C s 22 2.808482 2 C px
53 -2.730838 4 C py 36 -2.480660 3 C s
38 2.207894 3 C py 98 -1.780671 7 C py
Vector 75 Occ=0.000000D+00 E= 3.781474D-01
MO Center= -3.8D-02, 5.0D-01, -6.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.600644 2 C s 38 3.036272 3 C py
22 2.563906 2 C px 66 -1.977665 5 C s
98 -1.928933 7 C py 37 1.836470 3 C px
172 -1.726143 12 N px 23 1.572687 2 C py
52 1.441552 4 C px 6 1.137674 1 C s
Vector 76 Occ=0.000000D+00 E= 3.884192D-01
MO Center= 6.6D-01, -1.0D-01, -9.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.314423 2 C py 52 2.908050 4 C px
37 2.867691 3 C px 68 -2.683111 5 C py
97 -2.416089 7 C px 82 -2.334218 6 C px
83 -2.256095 6 C py 98 2.136269 7 C py
96 1.118412 7 C s 22 -1.102859 2 C px
Vector 77 Occ=0.000000D+00 E= 4.366218D-01
MO Center= 1.0D-01, -1.6D-01, 6.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.738569 7 C s 20 -0.401515 2 C pz
37 0.387978 3 C px 95 -0.389353 7 C pz
50 -0.381568 4 C pz 35 -0.352934 3 C pz
80 -0.354514 6 C pz 99 0.351152 7 C pz
113 -0.348189 8 N py 51 -0.344484 4 C s
Vector 78 Occ=0.000000D+00 E= 4.417530D-01
MO Center= -7.3D-01, 2.0D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.269672 3 C s 96 -1.134222 7 C s
38 0.859104 3 C py 113 0.795828 8 N py
173 0.799462 12 N py 98 0.778498 7 C py
97 0.691068 7 C px 37 -0.670417 3 C px
8 0.660094 1 C py 23 -0.551454 2 C py
Vector 79 Occ=0.000000D+00 E= 4.497007D-01
MO Center= 3.5D-01, 3.6D-02, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.021313 2 C s 96 0.679745 7 C s
66 0.650032 5 C s 36 0.635740 3 C s
98 -0.626293 7 C py 22 0.504031 2 C px
173 0.495999 12 N py 92 -0.491664 7 C s
113 -0.461886 8 N py 32 -0.454077 3 C s
Vector 80 Occ=0.000000D+00 E= 4.712053D-01
MO Center= 6.8D-01, 1.0D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.074018 5 C px 81 1.432104 6 C s
36 -1.275511 3 C s 51 1.277991 4 C s
156 -1.033795 11 O s 96 -0.951065 7 C s
83 0.867743 6 C py 53 -0.779391 4 C py
82 -0.725099 6 C px 38 -0.586242 3 C py
Vector 81 Occ=0.000000D+00 E= 4.892784D-01
MO Center= -1.9D-01, -5.3D-02, -4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.269057 5 C px 9 0.840535 1 C pz
96 -0.807034 7 C s 51 0.782713 4 C s
81 0.784029 6 C s 53 -0.636009 4 C py
82 -0.616952 6 C px 156 -0.595124 11 O s
36 -0.526023 3 C s 5 -0.402493 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.965573D-01
MO Center= 2.2D-01, -2.6D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.019812 7 C py 52 0.848977 4 C px
37 0.783088 3 C px 23 0.650398 2 C py
7 0.540445 1 C px 21 -0.505761 2 C s
173 -0.498660 12 N py 51 -0.495301 4 C s
96 0.466366 7 C s 36 0.440624 3 C s
Vector 83 Occ=0.000000D+00 E= 5.043381D-01
MO Center= 1.3D-01, 3.9D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.330541 3 C py 23 0.943044 2 C py
53 -0.686072 4 C py 82 -0.622482 6 C px
51 0.589534 4 C s 97 -0.563565 7 C px
8 -0.546557 1 C py 84 0.531708 6 C pz
67 0.528885 5 C px 173 0.521040 12 N py
center of mass
--------------
x = 0.02467379 y = 0.03359742 z = 0.00684512
moments of inertia (a.u.)
------------------
3192.993958754791 -34.908198711422 31.649061069933
-34.908198711422 1906.283687528431 -48.298892508450
31.649061069933 -48.298892508450 4875.580437475479
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.199313 -0.436291 -0.436291 2.071896
1 0 1 0 0.297019 -1.759198 -1.759198 3.815415
1 0 0 1 -0.181179 -0.236309 -0.236309 0.291439
2 2 0 0 -52.312289 -513.211702 -513.211702 974.111114
2 1 1 0 4.149645 -10.950584 -10.950584 26.050813
2 1 0 1 -1.321137 8.285085 8.285085 -17.891306
2 0 2 0 -71.188395 -816.478432 -816.478432 1561.768469
2 0 1 1 -0.285046 -12.190871 -12.190871 24.096696
2 0 0 2 -58.843909 -58.882062 -58.882062 58.920215
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.319958 -0.262505 0.003912 0.000553 0.000065 0.005876
2 C -1.475806 -0.029223 -0.036831 0.005815 -0.005212 0.001903
3 C -0.096654 2.284091 0.005941 -0.006201 0.013494 0.000903
4 C 2.558755 2.346808 -0.121607 0.005921 -0.000743 -0.000655
5 C 3.928864 0.104735 -0.235712 -0.009493 -0.005300 0.001418
6 C 2.676934 -2.205339 -0.197770 0.007179 0.008923 -0.002727
7 C 0.035546 -2.231441 -0.083823 -0.011230 -0.011313 0.001741
8 N -1.130096 -4.738292 0.010433 0.005007 0.006416 0.000136
9 O -2.629109 -5.299343 -1.699801 -0.000307 0.002663 0.000921
10 O -0.511891 -6.119046 1.796030 -0.001581 0.000508 0.000778
11 O 6.501617 0.058821 -0.353428 -0.001177 0.005494 0.000839
12 N -1.274156 4.801821 0.224321 0.000794 -0.007375 -0.002996
13 O -3.593865 5.035537 0.406681 0.003248 0.006594 0.000672
14 O 0.209629 6.617023 0.278482 -0.001110 -0.005711 0.001369
15 H -5.238846 1.301939 -0.978465 -0.000215 -0.006020 -0.002427
16 H -5.021135 -0.323844 1.956715 0.002864 -0.001724 -0.002991
17 H -4.926600 -1.984653 -0.979336 -0.001940 0.002685 -0.002987
18 H 3.526811 4.164727 -0.106834 0.001313 -0.002193 -0.000322
19 H 3.756800 -3.959651 -0.252474 -0.000011 0.001724 -0.001169
20 H 7.147497 1.785498 -0.419815 0.000571 -0.002973 -0.000280
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.16 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -754.97901812 -5.5D-03 0.00994 0.00270 0.08637 0.39261 35.6
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 1.51027 -0.00089
2 Stretch 1 15 1.09181 -0.00331
3 Stretch 1 16 1.09845 -0.00373
4 Stretch 1 17 1.09740 -0.00024
5 Stretch 2 3 1.42538 0.00518
6 Stretch 2 7 1.41362 -0.00553
7 Stretch 3 4 1.40719 0.00148
8 Stretch 3 12 1.47537 -0.00718
9 Stretch 4 5 1.39176 -0.00565
10 Stretch 4 18 1.08992 -0.00132
11 Stretch 5 6 1.39056 -0.00722
12 Stretch 5 11 1.36308 -0.00068
13 Stretch 6 7 1.39913 0.00300
14 Stretch 6 19 1.09051 -0.00144
15 Stretch 7 8 1.46381 -0.00994
16 Stretch 8 9 1.23953 -0.00111
17 Stretch 8 10 1.23844 -0.00013
18 Stretch 11 20 0.97618 -0.00257
19 Stretch 12 13 1.23752 -0.00251
20 Stretch 12 14 1.24098 -0.00509
21 Bend 1 2 3 125.46628 0.00460
22 Bend 1 2 7 119.78044 -0.00437
23 Bend 2 1 15 112.02759 0.00146
24 Bend 2 1 16 110.63847 -0.00094
25 Bend 2 1 17 110.64829 0.00077
26 Bend 2 3 4 122.05807 -0.00422
27 Bend 2 3 12 124.09460 0.00795
28 Bend 2 7 6 123.90569 -0.00140
29 Bend 2 7 8 120.53634 -0.00182
30 Bend 3 2 7 114.74639 -0.00023
31 Bend 3 4 5 120.14410 0.00042
32 Bend 3 4 18 119.32808 0.00099
33 Bend 3 12 13 121.01693 0.00679
34 Bend 3 12 14 115.69500 -0.00504
35 Bend 4 3 12 113.84072 -0.00373
36 Bend 4 5 6 120.03989 0.00369
37 Bend 4 5 11 122.51342 -0.00279
38 Bend 5 4 18 120.52366 -0.00141
39 Bend 5 6 7 119.02932 0.00172
40 Bend 5 6 19 119.89004 -0.00137
41 Bend 5 11 20 109.55201 0.00155
42 Bend 6 5 11 117.44121 -0.00090
43 Bend 6 7 8 115.55577 0.00322
44 Bend 7 6 19 121.08050 -0.00035
45 Bend 7 8 9 117.50686 -0.00175
46 Bend 7 8 10 116.70254 0.00108
47 Bend 9 8 10 125.78908 0.00068
48 Bend 13 12 14 123.26106 -0.00178
49 Bend 15 1 16 108.65662 0.00112
50 Bend 15 1 17 105.88138 -0.00273
51 Bend 16 1 17 108.82570 0.00026
52 Torsion 1 2 3 4 -177.83713 0.00026
53 Torsion 1 2 3 12 3.15689 0.00037
54 Torsion 1 2 7 6 178.06694 -0.00075
55 Torsion 1 2 7 8 -2.49717 -0.00055
56 Torsion 2 3 4 5 -1.51872 0.00016
57 Torsion 2 3 4 18 179.21911 0.00005
58 Torsion 2 3 12 13 0.57792 0.00022
59 Torsion 2 3 12 14 178.74747 -0.00098
60 Torsion 2 7 6 5 0.87033 0.00066
61 Torsion 2 7 6 19 -179.26659 0.00050
62 Torsion 2 7 8 9 59.61379 -0.00102
63 Torsion 2 7 8 10 -120.80870 0.00091
64 Torsion 3 2 1 15 32.99609 0.00097
65 Torsion 3 2 1 16 -88.41234 -0.00081
66 Torsion 3 2 1 17 150.89562 -0.00102
67 Torsion 3 2 7 6 -2.83607 -0.00046
68 Torsion 3 2 7 8 176.59983 -0.00026
69 Torsion 3 4 5 6 -0.65977 0.00006
70 Torsion 3 4 5 11 -179.78595 0.00001
71 Torsion 4 3 2 7 3.12517 0.00005
72 Torsion 4 3 12 13 -178.50105 0.00033
73 Torsion 4 3 12 14 -0.33150 -0.00087
74 Torsion 4 5 6 7 0.98630 -0.00031
75 Torsion 4 5 6 19 -178.87845 -0.00015
76 Torsion 4 5 11 20 -2.53990 -0.00010
77 Torsion 5 4 3 12 177.58133 0.00018
78 Torsion 5 6 7 8 -178.59112 0.00050
79 Torsion 6 5 4 18 178.59347 0.00018
80 Torsion 6 5 11 20 178.31245 -0.00019
81 Torsion 6 7 8 9 -120.90516 -0.00086
82 Torsion 6 7 8 10 58.67235 0.00107
83 Torsion 7 2 1 15 -148.01082 0.00123
84 Torsion 7 2 1 16 90.58074 -0.00054
85 Torsion 7 2 1 17 -30.11129 -0.00075
86 Torsion 7 2 3 12 -175.88081 0.00015
87 Torsion 7 6 5 11 -179.84398 -0.00028
88 Torsion 8 7 6 19 1.27196 0.00033
89 Torsion 11 5 4 18 -0.53271 0.00013
90 Torsion 11 5 6 19 0.29127 -0.00012
91 Torsion 12 3 4 18 -1.68083 0.00007
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 34.1
Time prior to 1st pass: 34.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9771083261 -1.64D+03 1.11D-03 1.62D-02 35.0
d= 0,ls=0.0,diis 2 -754.9806380306 -3.53D-03 3.77D-04 1.64D-03 35.9
d= 0,ls=0.0,diis 3 -754.9798131872 8.25D-04 3.13D-04 9.36D-03 36.9
d= 0,ls=0.0,diis 4 -754.9806820033 -8.69D-04 1.24D-04 1.38D-03 37.8
d= 0,ls=0.0,diis 5 -754.9808061251 -1.24D-04 4.39D-05 2.01D-04 38.8
d= 0,ls=0.0,diis 6 -754.9808266222 -2.05D-05 1.21D-05 1.07D-05 39.6
d= 0,ls=0.0,diis 7 -754.9808278315 -1.21D-06 3.74D-06 9.29D-07 40.6
d= 0,ls=0.0,diis 8 -754.9808279235 -9.20D-08 1.67D-06 1.22D-07 41.5
Total DFT energy = -754.980827923495
One electron energy = -2787.952726474560
Coulomb energy = 1243.601640338970
Exchange-Corr. energy = -95.852883063499
Nuclear repulsion energy = 885.223141275593
Numeric. integr. density = 101.999987890728
Total iterative time = 7.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912543D+00
MO Center= -2.3D+00, -1.1D-01, 4.0D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992557 1 C s
Vector 15 Occ=2.000000D+00 E=-1.138167D+00
MO Center= -6.7D-01, -2.8D+00, 8.2D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351049 8 N s 111 0.249133 8 N s
137 0.234484 10 O s 122 0.230258 9 O s
126 0.191643 9 O s 141 0.192456 10 O s
106 -0.164053 8 N s
Vector 16 Occ=2.000000D+00 E=-1.131202D+00
MO Center= -8.1D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.350903 12 N s 171 0.238757 12 N s
182 0.237522 13 O s 197 0.228564 14 O s
186 0.200507 13 O s 201 0.183895 14 O s
166 -0.162946 12 N s
Vector 17 Occ=2.000000D+00 E=-1.007899D+00
MO Center= 3.2D+00, 1.5D-01, -1.8D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469754 11 O s 152 0.437389 11 O s
151 -0.201091 11 O s 62 0.158831 5 C s
Vector 18 Occ=2.000000D+00 E=-9.761423D-01
MO Center= -7.2D-01, -2.8D+00, -8.5D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.318970 9 O s 137 -0.314003 10 O s
126 0.299445 9 O s 141 -0.292465 10 O s
110 -0.270889 8 N pz 108 -0.167672 8 N px
Vector 19 Occ=2.000000D+00 E=-9.665529D-01
MO Center= -8.1D-01, 2.9D+00, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.320798 14 O s 197 0.316058 14 O s
182 -0.312318 13 O s 186 -0.313022 13 O s
168 0.293196 12 N px
Vector 20 Occ=2.000000D+00 E=-8.353332D-01
MO Center= 2.8D-01, -7.3D-02, -3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.210890 7 C s 17 0.192635 2 C s
32 0.193307 3 C s 77 0.151729 6 C s
Vector 21 Occ=2.000000D+00 E=-7.673451D-01
MO Center= 5.5D-02, 7.1D-02, -7.6D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.231417 3 C s 92 -0.216677 7 C s
169 -0.170498 12 N py 109 -0.169618 8 N py
36 0.151514 3 C s
Vector 22 Occ=2.000000D+00 E=-7.391758D-01
MO Center= 5.5D-01, -6.2D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225739 5 C s 17 -0.191058 2 C s
77 0.171756 6 C s 66 0.157003 5 C s
Vector 23 Occ=2.000000D+00 E=-6.876641D-01
MO Center= -8.0D-01, -1.2D-02, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.204785 1 C s 6 0.201676 1 C s
171 -0.170217 12 N s 17 0.167943 2 C s
111 -0.165797 8 N s 169 0.164386 12 N py
109 -0.157121 8 N py 94 0.152003 7 C py
Vector 24 Occ=2.000000D+00 E=-6.549079D-01
MO Center= 8.8D-01, 2.7D-01, -4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.245356 4 C s 51 0.222011 4 C s
77 -0.214180 6 C s 64 0.209014 5 C py
81 -0.178721 6 C s 171 -0.178548 12 N s
Vector 25 Occ=2.000000D+00 E=-6.276049D-01
MO Center= -5.4D-01, -1.2D-01, -2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247899 1 C s 2 0.230895 1 C s
18 -0.192875 2 C px 94 -0.166471 7 C py
34 0.157506 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776088D-01
MO Center= 1.2D+00, -3.6D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.264309 11 O px 93 0.190934 7 C px
154 0.179969 11 O py 6 0.162541 1 C s
62 -0.158651 5 C s 81 0.155714 6 C s
221 0.151405 20 H s
Vector 27 Occ=2.000000D+00 E=-5.446922D-01
MO Center= -2.2D-01, 6.3D-01, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.314990 12 N s 186 -0.259287 13 O s
201 -0.252178 14 O s 167 0.199673 12 N s
111 -0.189757 8 N s 19 -0.187436 2 C py
141 0.175148 10 O s 32 -0.159968 3 C s
197 -0.157342 14 O s 182 -0.153490 13 O s
Vector 28 Occ=2.000000D+00 E=-5.217508D-01
MO Center= 1.8D-01, -8.9D-01, -1.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.269495 10 O s 126 -0.261067 9 O s
111 0.252429 8 N s 186 -0.192979 13 O s
109 -0.173008 8 N py 63 -0.172088 5 C px
140 -0.166318 10 O pz 107 0.162158 8 N s
153 0.159547 11 O px 125 0.158324 9 O pz
Vector 29 Occ=2.000000D+00 E=-5.011492D-01
MO Center= 9.4D-03, -9.8D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.296776 8 N px 33 -0.175946 3 C px
110 -0.174366 8 N pz 64 0.172146 5 C py
48 0.166252 4 C px 138 0.162211 10 O px
112 0.156345 8 N px 186 -0.152186 13 O s
125 -0.150416 9 O pz
Vector 30 Occ=2.000000D+00 E=-4.871330D-01
MO Center= 1.8D-01, 1.5D+00, 5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.312883 14 O s 169 0.300339 12 N py
198 -0.210901 14 O px 33 0.205418 3 C px
48 -0.186011 4 C px 197 -0.158803 14 O s
Vector 31 Occ=2.000000D+00 E=-4.849950D-01
MO Center= -7.2D-01, 2.5D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.492862 12 N pz 174 0.257604 12 N pz
185 0.250535 13 O pz 200 0.243947 14 O pz
Vector 32 Occ=2.000000D+00 E=-4.775907D-01
MO Center= 1.6D-02, -7.4D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.284715 8 N py 126 0.217780 9 O s
49 -0.184648 4 C py 94 -0.181464 7 C py
19 0.178046 2 C py 123 -0.163659 9 O px
Vector 33 Occ=2.000000D+00 E=-4.677889D-01
MO Center= -3.8D-01, -2.4D+00, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.361564 10 O s 110 0.329289 8 N pz
126 0.277468 9 O s 139 0.231487 10 O py
123 -0.209701 9 O px 140 -0.196369 10 O pz
137 -0.176388 10 O s 114 0.154399 8 N pz
Vector 34 Occ=2.000000D+00 E=-4.651767D-01
MO Center= 1.2D-01, 3.2D-02, 4.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.222063 13 O s 183 -0.218408 13 O px
168 0.213698 12 N px 79 0.176877 6 C py
219 -0.172453 19 H s 81 -0.171344 6 C s
78 -0.164081 6 C px 108 0.150540 8 N px
Vector 35 Occ=2.000000D+00 E=-4.490805D-01
MO Center= -3.7D-01, 1.6D+00, 7.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.267914 12 N px 183 -0.259317 13 O px
199 -0.241750 14 O py 201 -0.237682 14 O s
186 0.234930 13 O s 21 0.164382 2 C s
Vector 36 Occ=2.000000D+00 E=-4.362093D-01
MO Center= 2.1D-01, -9.9D-01, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.249184 8 N px 78 0.220278 6 C px
93 -0.217217 7 C px 153 0.192082 11 O px
125 -0.177488 9 O pz 19 -0.176355 2 C py
63 -0.163898 5 C px 64 -0.160496 5 C py
140 -0.152673 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.031473D-01
MO Center= 4.7D-01, -3.7D-02, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.245210 5 C pz 155 0.239380 11 O pz
5 0.212415 1 C pz 20 0.178901 2 C pz
80 0.157714 6 C pz 159 0.154982 11 O pz
Vector 38 Occ=2.000000D+00 E=-3.915607D-01
MO Center= 1.0D+00, 5.9D-03, -9.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.227478 6 C py 154 -0.214453 11 O py
49 0.194897 4 C py 4 0.185647 1 C py
217 0.164059 18 H s 64 -0.158479 5 C py
219 -0.156411 19 H s 153 0.152805 11 O px
Vector 39 Occ=2.000000D+00 E=-3.837634D-01
MO Center= -1.9D-01, -6.3D-02, 5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.326583 1 C pz 155 -0.287224 11 O pz
65 -0.228518 5 C pz 159 -0.192841 11 O pz
213 0.188544 16 H s 9 0.164473 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.662086D-01
MO Center= -3.9D-01, 2.9D-02, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.343394 2 C px 3 0.325914 1 C px
78 -0.196367 6 C px 7 0.187114 1 C px
93 0.163750 7 C px 49 -0.161109 4 C py
51 0.156646 4 C s
Vector 41 Occ=2.000000D+00 E=-3.531683D-01
MO Center= 1.8D+00, -1.6D-02, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.330506 11 O py 64 -0.217119 5 C py
153 -0.211956 11 O px 158 0.203016 11 O py
79 0.201707 6 C py 49 0.196265 4 C py
156 -0.190671 11 O s 51 -0.187725 4 C s
157 -0.161374 11 O px
Vector 42 Occ=2.000000D+00 E=-3.502477D-01
MO Center= -1.2D+00, 4.0D-02, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.359023 1 C py 215 -0.197458 17 H s
33 0.191560 3 C px 211 0.186136 15 H s
8 0.179559 1 C py 216 -0.170509 17 H s
48 -0.163775 4 C px 154 0.162576 11 O py
Vector 43 Occ=2.000000D+00 E=-3.238586D-01
MO Center= 5.5D-01, -1.8D-01, -1.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.351327 11 O pz 159 0.253905 11 O pz
95 -0.237655 7 C pz 35 -0.198992 3 C pz
5 0.191234 1 C pz 20 -0.173648 2 C pz
99 -0.156730 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.873337D-01
MO Center= -3.9D-01, -1.7D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.392351 10 O px 142 0.268916 10 O px
125 0.252892 9 O pz 123 -0.224829 9 O px
35 -0.186791 3 C pz 129 0.183566 9 O pz
50 -0.163190 4 C pz 185 0.162933 13 O pz
Vector 45 Occ=2.000000D+00 E=-2.840250D-01
MO Center= -5.7D-01, -8.1D-01, -1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.293707 9 O px 185 0.266987 13 O pz
140 0.232956 10 O pz 127 0.204111 9 O px
189 0.185739 13 O pz 124 -0.181507 9 O py
35 -0.176089 3 C pz 95 0.176402 7 C pz
139 0.170240 10 O py 144 0.165685 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.783268D-01
MO Center= -5.2D-01, 2.3D+00, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.466814 14 O pz 185 -0.356618 13 O pz
204 0.326284 14 O pz 189 -0.249870 13 O pz
Vector 47 Occ=2.000000D+00 E=-2.716619D-01
MO Center= -6.9D-01, 1.6D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294184 9 O py 139 0.269655 10 O py
199 -0.265720 14 O py 184 -0.259295 13 O py
198 0.211069 14 O px 36 -0.208307 3 C s
128 0.207388 9 O py 143 0.192439 10 O py
203 -0.182192 14 O py 188 -0.179966 13 O py
Vector 48 Occ=2.000000D+00 E=-2.612384D-01
MO Center= -6.8D-01, -4.3D-02, -5.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.325518 9 O py 199 0.277036 14 O py
139 0.256936 10 O py 128 0.231311 9 O py
184 0.223390 13 O py 198 -0.205668 14 O px
203 0.194608 14 O py 143 0.186720 10 O py
94 0.175355 7 C py 34 0.167615 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448925D-01
MO Center= -3.7D-01, -1.0D+00, 8.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.260371 9 O py 184 -0.248499 13 O py
139 -0.245359 10 O py 138 -0.228878 10 O px
125 -0.211238 9 O pz 80 0.206564 6 C pz
198 -0.187285 14 O px 140 -0.185040 10 O pz
128 0.173817 9 O py 188 -0.169585 13 O py
Vector 50 Occ=2.000000D+00 E=-2.417947D-01
MO Center= -7.0D-01, 1.6D+00, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.424362 13 O py 198 0.358118 14 O px
188 0.287760 13 O py 202 0.248447 14 O px
Vector 51 Occ=2.000000D+00 E=-2.299422D-01
MO Center= 8.8D-01, -1.9D-02, -7.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.327559 11 O pz 20 0.294184 2 C pz
159 0.258254 11 O pz 50 -0.246948 4 C pz
65 -0.235892 5 C pz 24 0.209332 2 C pz
54 -0.191585 4 C pz 95 0.157667 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.319565D-01
MO Center= -2.6D-01, 1.6D+00, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.384672 12 N pz 185 -0.327048 13 O pz
200 -0.309169 14 O pz 174 0.277886 12 N pz
189 -0.274242 13 O pz 204 -0.265241 14 O pz
54 -0.228561 4 C pz 80 0.229446 6 C pz
84 0.225417 6 C pz 50 -0.211298 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.232392D-01
MO Center= -6.5D-01, -2.1D+00, 2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.370447 8 N px 123 -0.283051 9 O px
138 -0.273987 10 O px 110 -0.261548 8 N pz
127 -0.245630 9 O px 142 -0.238770 10 O px
112 0.234845 8 N px 114 -0.227070 8 N pz
81 -0.211021 6 C s 125 0.204066 9 O pz
Vector 54 Occ=0.000000D+00 E=-6.223454D-02
MO Center= 3.8D-01, -3.8D-01, -4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.407649 7 C pz 95 0.401585 7 C pz
54 0.347968 4 C pz 24 -0.291877 2 C pz
50 0.280168 4 C pz 20 -0.271971 2 C pz
65 -0.261753 5 C pz 69 -0.256935 5 C pz
112 0.171529 8 N px 108 0.169548 8 N px
Vector 55 Occ=0.000000D+00 E=-4.833136D-02
MO Center= 4.1D-01, 7.2D-01, -1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.381768 3 C pz 84 0.361773 6 C pz
35 0.358129 3 C pz 170 -0.344495 12 N pz
69 -0.334382 5 C pz 65 -0.320687 5 C pz
80 0.277696 6 C pz 174 -0.272792 12 N pz
24 -0.236619 2 C pz 20 -0.222108 2 C pz
Vector 56 Occ=0.000000D+00 E= 9.266066D-03
MO Center= 3.4D+00, 1.1D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.274030 20 H s 156 -0.946374 11 O s
53 -0.577225 4 C py 218 0.508355 18 H s
158 -0.433725 11 O py 66 -0.364142 5 C s
154 -0.304246 11 O py 67 0.288379 5 C px
68 -0.233756 5 C py 221 0.179109 20 H s
Vector 57 Occ=0.000000D+00 E= 2.691286D-02
MO Center= 4.3D-01, 7.3D-03, -4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.827111 8 N s 171 0.769997 12 N s
96 -0.704412 7 C s 220 0.627508 19 H s
218 0.578379 18 H s 6 0.543971 1 C s
36 -0.517504 3 C s 66 -0.519022 5 C s
156 0.353027 11 O s 53 -0.288631 4 C py
Vector 58 Occ=0.000000D+00 E= 6.970595D-02
MO Center= 4.9D-01, 8.7D-02, -7.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.579673 16 H s 69 0.463133 5 C pz
54 -0.457892 4 C pz 84 -0.426721 6 C pz
39 0.386698 3 C pz 65 0.361531 5 C pz
9 -0.337656 1 C pz 99 0.313374 7 C pz
50 -0.296562 4 C pz 35 0.290960 3 C pz
Vector 59 Occ=0.000000D+00 E= 8.308001D-02
MO Center= 6.7D-01, -3.1D-01, -7.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.210990 19 H s 171 -0.871923 12 N s
83 0.709996 6 C py 111 0.615424 8 N s
218 -0.588972 18 H s 81 -0.544933 6 C s
51 0.472593 4 C s 38 0.416636 3 C py
212 -0.413829 15 H s 156 -0.343518 11 O s
Vector 60 Occ=0.000000D+00 E= 8.978635D-02
MO Center= -2.3D-01, 1.4D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.330581 1 C s 218 -0.967574 18 H s
214 -0.913642 16 H s 220 -0.803916 19 H s
53 0.625706 4 C py 212 -0.576995 15 H s
82 0.542437 6 C px 97 0.498221 7 C px
38 -0.467962 3 C py 98 0.425378 7 C py
Vector 61 Occ=0.000000D+00 E= 1.076475D-01
MO Center= -1.2D+00, -1.5D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.635058 1 C s 214 -1.073358 16 H s
111 -0.937854 8 N s 212 -0.864490 15 H s
218 0.665616 18 H s 216 -0.474712 17 H s
220 0.465442 19 H s 171 -0.454869 12 N s
21 -0.434335 2 C s 7 -0.402581 1 C px
Vector 62 Occ=0.000000D+00 E= 1.285863D-01
MO Center= -1.7D+00, -7.1D-02, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.218501 17 H s 212 -1.076317 15 H s
96 0.993565 7 C s 8 0.987100 1 C py
36 -0.766206 3 C s 171 0.592824 12 N s
82 0.491892 6 C px 111 -0.472658 8 N s
6 -0.423819 1 C s 51 0.382225 4 C s
Vector 63 Occ=0.000000D+00 E= 1.471799D-01
MO Center= 4.2D-01, -5.8D-01, -9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.201311 8 N s 220 -1.205959 19 H s
51 -0.975400 4 C s 218 0.929829 18 H s
81 0.922001 6 C s 83 -0.847331 6 C py
98 0.687624 7 C py 171 -0.686837 12 N s
216 0.657068 17 H s 96 -0.638305 7 C s
Vector 64 Occ=0.000000D+00 E= 1.552109D-01
MO Center= -1.7D+00, 1.7D-01, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.228450 16 H s 9 1.134572 1 C pz
212 0.921624 15 H s 216 0.851533 17 H s
6 -0.700001 1 C s 171 0.630385 12 N s
218 -0.572820 18 H s 51 0.549433 4 C s
22 -0.390152 2 C px 24 -0.391569 2 C pz
Vector 65 Occ=0.000000D+00 E= 1.648243D-01
MO Center= 1.0D+00, 6.2D-01, -4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.478807 2 C s 66 1.429208 5 C s
96 -0.866796 7 C s 82 -0.734895 6 C px
218 0.735877 18 H s 51 -0.695680 4 C s
98 -0.686192 7 C py 67 0.678057 5 C px
220 0.658388 19 H s 36 -0.643279 3 C s
Vector 66 Occ=0.000000D+00 E= 1.657966D-01
MO Center= -3.6D-01, 9.4D-02, -8.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.273247 1 C px 21 -1.238457 2 C s
22 1.220485 2 C px 67 0.967690 5 C px
6 0.917323 1 C s 66 -0.841797 5 C s
83 0.782660 6 C py 53 -0.723954 4 C py
81 0.682446 6 C s 218 0.635125 18 H s
Vector 67 Occ=0.000000D+00 E= 1.984769D-01
MO Center= -5.1D-01, -1.3D+00, -6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.124469 1 C s 82 -1.054967 6 C px
113 -0.985795 8 N py 22 0.846638 2 C px
97 -0.822726 7 C px 68 -0.783501 5 C py
98 -0.776180 7 C py 51 0.766256 4 C s
21 -0.692850 2 C s 141 -0.634223 10 O s
Vector 68 Occ=0.000000D+00 E= 2.176883D-01
MO Center= -9.9D-01, 1.6D+00, 2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.942103 12 N py 171 0.891715 12 N s
186 -0.814582 13 O s 37 -0.737522 3 C px
51 0.714719 4 C s 66 -0.658981 5 C s
201 -0.653527 14 O s 187 -0.638448 13 O px
212 -0.550555 15 H s 172 -0.547402 12 N px
Vector 69 Occ=0.000000D+00 E= 2.338117D-01
MO Center= 2.6D-01, 5.2D-02, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.023769 5 C s 22 1.650613 2 C px
6 1.501591 1 C s 7 1.278683 1 C px
83 -1.226540 6 C py 36 -1.160541 3 C s
21 -1.023629 2 C s 96 -1.003129 7 C s
67 -0.979143 5 C px 37 -0.973211 3 C px
Vector 70 Occ=0.000000D+00 E= 2.388761D-01
MO Center= 4.3D-01, 5.1D-01, -6.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.712822 3 C s 52 1.214029 4 C px
96 -1.175581 7 C s 81 1.139283 6 C s
66 -0.830983 5 C s 82 -0.819191 6 C px
97 -0.815723 7 C px 218 -0.740012 18 H s
51 -0.666363 4 C s 37 0.649207 3 C px
Vector 71 Occ=0.000000D+00 E= 2.551077D-01
MO Center= -7.4D-02, 1.5D-01, -4.5D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.009975 7 C s 82 1.241908 6 C px
66 -1.215440 5 C s 36 -0.991246 3 C s
23 0.766339 2 C py 38 0.698504 3 C py
172 0.687519 12 N px 113 -0.592874 8 N py
22 0.586639 2 C px 186 0.555077 13 O s
Vector 72 Occ=0.000000D+00 E= 2.783058D-01
MO Center= -3.0D-01, -1.4D+00, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.490823 3 C s 114 1.229906 8 N pz
126 0.975828 9 O s 141 -0.915645 10 O s
66 -0.868369 5 C s 52 0.851929 4 C px
23 -0.799523 2 C py 81 -0.736047 6 C s
112 0.655142 8 N px 21 0.624934 2 C s
Vector 73 Occ=0.000000D+00 E= 3.323236D-01
MO Center= 5.2D-01, -6.2D-01, -4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.753414 6 C s 97 -1.918842 7 C px
23 1.523461 2 C py 68 1.355786 5 C py
36 -1.339420 3 C s 51 -1.170343 4 C s
114 0.849272 8 N pz 83 0.769758 6 C py
141 -0.753884 10 O s 37 0.723729 3 C px
Vector 74 Occ=0.000000D+00 E= 3.706351D-01
MO Center= 3.3D-02, 2.3D-01, -1.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.180091 4 C s 67 2.857807 5 C px
81 2.814014 6 C s 96 -2.738105 7 C s
66 -2.428961 5 C s 36 -2.342983 3 C s
37 -2.352212 3 C px 22 2.261604 2 C px
53 -2.222308 4 C py 83 1.755893 6 C py
Vector 75 Occ=0.000000D+00 E= 3.762879D-01
MO Center= -1.3D-01, 3.4D-01, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.809348 2 C s 22 3.253100 2 C px
38 2.820819 3 C py 98 -2.754523 7 C py
66 -2.585247 5 C s 83 1.625883 6 C py
6 1.518576 1 C s 36 -1.522783 3 C s
96 -1.278718 7 C s 81 1.259191 6 C s
Vector 76 Occ=0.000000D+00 E= 3.831663D-01
MO Center= 7.2D-01, -8.3D-02, -8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.549037 2 C py 37 2.965772 3 C px
52 2.979420 4 C px 97 -2.726337 7 C px
68 -2.626223 5 C py 82 -2.636356 6 C px
38 1.891489 3 C py 53 -1.631705 4 C py
83 -1.508568 6 C py 98 1.129918 7 C py
Vector 77 Occ=0.000000D+00 E= 4.367245D-01
MO Center= 2.4D-01, -7.5D-02, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.555051 7 C s 20 -0.418390 2 C pz
50 -0.405464 4 C pz 95 -0.400457 7 C pz
35 -0.379607 3 C pz 80 -0.370534 6 C pz
99 0.356916 7 C pz 37 0.335038 3 C px
51 -0.325645 4 C s 65 -0.325151 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.431058D-01
MO Center= -8.5D-01, -2.1D-02, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.320988 7 C s 36 -1.108215 3 C s
113 -0.869032 8 N py 38 -0.862111 3 C py
98 -0.847864 7 C py 173 -0.762735 12 N py
37 0.723866 3 C px 8 -0.687810 1 C py
97 -0.658817 7 C px 23 0.513933 2 C py
Vector 79 Occ=0.000000D+00 E= 4.486971D-01
MO Center= 3.2D-01, 2.1D-01, -7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.113787 2 C s 36 0.724857 3 C s
22 0.656236 2 C px 98 -0.653552 7 C py
173 0.605406 12 N py 66 0.583232 5 C s
38 0.568390 3 C py 32 -0.505274 3 C s
96 0.482968 7 C s 92 -0.468546 7 C s
Vector 80 Occ=0.000000D+00 E= 4.716737D-01
MO Center= 7.0D-01, 2.9D-02, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.110006 5 C px 81 1.472866 6 C s
51 1.371693 4 C s 36 -1.347271 3 C s
156 -1.048739 11 O s 96 -0.978305 7 C s
83 0.926421 6 C py 53 -0.808347 4 C py
82 -0.732685 6 C px 52 -0.547492 4 C px
Vector 81 Occ=0.000000D+00 E= 4.881287D-01
MO Center= -2.4D-01, -5.0D-02, -4.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.224394 5 C px 9 0.832120 1 C pz
51 0.805768 4 C s 81 0.793194 6 C s
96 -0.778561 7 C s 53 -0.637534 4 C py
82 -0.611759 6 C px 156 -0.575269 11 O s
36 -0.503511 3 C s 5 -0.406711 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.954864D-01
MO Center= 3.5D-01, -2.2D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.923267 7 C py 52 0.746390 4 C px
37 0.681058 3 C px 23 0.530625 2 C py
7 0.507964 1 C px 173 -0.496880 12 N py
113 0.461374 8 N py 21 -0.438832 2 C s
51 -0.392407 4 C s 66 0.372697 5 C s
Vector 83 Occ=0.000000D+00 E= 5.037810D-01
MO Center= 1.5D-01, 3.6D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.208783 3 C py 23 0.924850 2 C py
53 -0.616589 4 C py 82 -0.610179 6 C px
97 -0.610695 7 C px 8 -0.544781 1 C py
51 0.537717 4 C s 84 0.535578 6 C pz
173 0.481925 12 N py 67 0.476360 5 C px
center of mass
--------------
x = 0.03199872 y = 0.02386018 z = 0.00058704
moments of inertia (a.u.)
------------------
3226.240898986222 -4.591251099183 30.364948957556
-4.591251099183 1915.302069362866 -56.749115882809
30.364948957556 -56.749115882809 4918.093087339364
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.202020 -0.773658 -0.773658 2.749337
1 0 1 0 0.330816 -1.289918 -1.289918 2.910651
1 0 0 1 -0.157835 0.064446 0.064446 -0.286727
2 2 0 0 -52.064508 -515.584177 -515.584177 979.103846
2 1 1 0 4.220480 -3.040418 -3.040418 10.301316
2 1 0 1 -1.403258 7.994785 7.994785 -17.392829
2 0 2 0 -71.561554 -825.062045 -825.062045 1578.562536
2 0 1 1 -0.354228 -14.305105 -14.305105 28.255982
2 0 0 2 -58.964256 -58.893940 -58.893940 58.823623
Line search:
step= 1.00 grad=-3.6D-03 hess= 1.8D-03 energy= -754.980828 mode=accept
new step= 1.00 predicted energy= -754.980828
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.30108564 -0.11279552 0.00398898
2 C 6.0000 -0.79193090 -0.00642083 -0.02169313
3 C 6.0000 -0.04482846 1.20578070 0.00108033
4 C 6.0000 1.35807387 1.23722709 -0.06704372
5 C 6.0000 2.09483414 0.04776589 -0.12408117
6 C 6.0000 1.41310763 -1.17595043 -0.09782129
7 C 6.0000 0.01862069 -1.17142836 -0.04663606
8 N 7.0000 -0.58215463 -2.52279421 -0.00404329
9 O 8.0000 -1.35450127 -2.85497315 -0.91755711
10 O 8.0000 -0.22244831 -3.24955689 0.93282018
11 O 8.0000 3.45744325 0.00512113 -0.18552088
12 N 7.0000 -0.68281442 2.54858653 0.12293510
13 O 8.0000 -1.91618748 2.63540092 0.22089112
14 O 8.0000 0.07068639 3.54278671 0.13658053
15 H 1.0000 -2.77250106 0.73147512 -0.50985989
16 H 1.0000 -2.68258889 -0.12955621 1.04127608
17 H 1.0000 -2.62033405 -1.03487600 -0.50142900
18 H 1.0000 1.85731984 2.20908547 -0.05798025
19 H 1.0000 1.96991895 -2.11653061 -0.11896300
20 H 1.0000 3.79716642 0.92480560 -0.22149060
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 885.2231412756
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.7493368338 2.9106514572 -0.2867273555
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 41.7
Time prior to 1st pass: 41.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9808279264 -1.64D+03 4.68D-06 1.01D-07 42.6
d= 0,ls=0.0,diis 2 -754.9808276911 2.35D-07 3.92D-06 2.33D-06 43.6
Total DFT energy = -754.980827691122
One electron energy = -2787.952033187717
Coulomb energy = 1243.600907385028
Exchange-Corr. energy = -95.852843164026
Nuclear repulsion energy = 885.223141275593
Numeric. integr. density = 101.999987889993
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912521D+00
MO Center= -2.3D+00, -1.1D-01, 4.0D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992557 1 C s
Vector 15 Occ=2.000000D+00 E=-1.138163D+00
MO Center= -6.7D-01, -2.8D+00, 8.2D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351048 8 N s 111 0.249132 8 N s
137 0.234481 10 O s 122 0.230262 9 O s
126 0.191647 9 O s 141 0.192454 10 O s
106 -0.164053 8 N s
Vector 16 Occ=2.000000D+00 E=-1.131198D+00
MO Center= -8.1D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.350905 12 N s 171 0.238759 12 N s
182 0.237503 13 O s 197 0.228579 14 O s
186 0.200489 13 O s 201 0.183910 14 O s
166 -0.162947 12 N s
Vector 17 Occ=2.000000D+00 E=-1.007902D+00
MO Center= 3.2D+00, 1.5D-01, -1.8D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469756 11 O s 152 0.437392 11 O s
151 -0.201092 11 O s 62 0.158827 5 C s
Vector 18 Occ=2.000000D+00 E=-9.761386D-01
MO Center= -7.2D-01, -2.8D+00, -8.5D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.318970 9 O s 137 -0.314004 10 O s
126 0.299446 9 O s 141 -0.292467 10 O s
110 -0.270888 8 N pz 108 -0.167672 8 N px
Vector 19 Occ=2.000000D+00 E=-9.665490D-01
MO Center= -8.1D-01, 2.9D+00, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.320795 14 O s 197 0.316053 14 O s
182 -0.312322 13 O s 186 -0.313024 13 O s
168 0.293199 12 N px
Vector 20 Occ=2.000000D+00 E=-8.353261D-01
MO Center= 2.8D-01, -7.3D-02, -3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.210883 7 C s 17 0.192634 2 C s
32 0.193315 3 C s 77 0.151724 6 C s
Vector 21 Occ=2.000000D+00 E=-7.673399D-01
MO Center= 5.5D-02, 7.1D-02, -7.6D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.231414 3 C s 92 -0.216678 7 C s
169 -0.170501 12 N py 109 -0.169618 8 N py
36 0.151512 3 C s
Vector 22 Occ=2.000000D+00 E=-7.391692D-01
MO Center= 5.5D-01, -6.2D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225746 5 C s 17 -0.191052 2 C s
77 0.171749 6 C s 66 0.157009 5 C s
Vector 23 Occ=2.000000D+00 E=-6.876585D-01
MO Center= -8.0D-01, -1.2D-02, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.204780 1 C s 6 0.201670 1 C s
171 -0.170221 12 N s 17 0.167955 2 C s
111 -0.165798 8 N s 169 0.164384 12 N py
109 -0.157118 8 N py 94 0.152005 7 C py
Vector 24 Occ=2.000000D+00 E=-6.549028D-01
MO Center= 8.8D-01, 2.7D-01, -4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.245355 4 C s 51 0.222009 4 C s
77 -0.214177 6 C s 64 0.209016 5 C py
81 -0.178718 6 C s 171 -0.178545 12 N s
Vector 25 Occ=2.000000D+00 E=-6.275987D-01
MO Center= -5.4D-01, -1.2D-01, -2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247897 1 C s 2 0.230894 1 C s
18 -0.192873 2 C px 94 -0.166463 7 C py
34 0.157500 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776059D-01
MO Center= 1.2D+00, -3.6D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.264317 11 O px 93 0.190926 7 C px
154 0.179974 11 O py 6 0.162546 1 C s
62 -0.158637 5 C s 81 0.155721 6 C s
221 0.151408 20 H s
Vector 27 Occ=2.000000D+00 E=-5.446880D-01
MO Center= -2.2D-01, 6.3D-01, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.314989 12 N s 186 -0.259267 13 O s
201 -0.252198 14 O s 167 0.199673 12 N s
111 -0.189758 8 N s 19 -0.187436 2 C py
141 0.175150 10 O s 32 -0.159966 3 C s
197 -0.157351 14 O s 182 -0.153479 13 O s
Vector 28 Occ=2.000000D+00 E=-5.217478D-01
MO Center= 1.8D-01, -8.9D-01, -1.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.269485 10 O s 126 -0.261080 9 O s
111 0.252427 8 N s 186 -0.192966 13 O s
109 -0.173008 8 N py 63 -0.172088 5 C px
140 -0.166311 10 O pz 107 0.162158 8 N s
153 0.159544 11 O px 125 0.158338 9 O pz
Vector 29 Occ=2.000000D+00 E=-5.011446D-01
MO Center= 9.4D-03, -9.8D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.296769 8 N px 33 -0.175962 3 C px
110 -0.174357 8 N pz 64 0.172154 5 C py
48 0.166264 4 C px 138 0.162203 10 O px
112 0.156342 8 N px 186 -0.152191 13 O s
125 -0.150414 9 O pz
Vector 30 Occ=2.000000D+00 E=-4.871317D-01
MO Center= 1.8D-01, 1.5D+00, 5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.312903 14 O s 169 0.300348 12 N py
198 -0.210919 14 O px 33 0.205399 3 C px
48 -0.185988 4 C px 197 -0.158815 14 O s
Vector 31 Occ=2.000000D+00 E=-4.849930D-01
MO Center= -7.2D-01, 2.5D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.492865 12 N pz 174 0.257606 12 N pz
185 0.250514 13 O pz 200 0.243960 14 O pz
Vector 32 Occ=2.000000D+00 E=-4.775863D-01
MO Center= 1.6D-02, -7.4D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.284696 8 N py 126 0.217801 9 O s
49 -0.184650 4 C py 94 -0.181464 7 C py
19 0.178048 2 C py 123 -0.163670 9 O px
Vector 33 Occ=2.000000D+00 E=-4.677853D-01
MO Center= -3.8D-01, -2.4D+00, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.361621 10 O s 110 0.329294 8 N pz
126 0.277483 9 O s 139 0.231504 10 O py
123 -0.209693 9 O px 140 -0.196431 10 O pz
137 -0.176416 10 O s 114 0.154395 8 N pz
Vector 34 Occ=2.000000D+00 E=-4.651711D-01
MO Center= 1.2D-01, 3.3D-02, 4.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.222124 13 O s 183 -0.218445 13 O px
168 0.213726 12 N px 79 0.176920 6 C py
219 -0.172475 19 H s 81 -0.171337 6 C s
78 -0.164074 6 C px 108 0.150502 8 N px
Vector 35 Occ=2.000000D+00 E=-4.490764D-01
MO Center= -3.7D-01, 1.6D+00, 7.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.267937 12 N px 183 -0.259351 13 O px
199 -0.241748 14 O py 201 -0.237638 14 O s
186 0.234978 13 O s 21 0.164377 2 C s
Vector 36 Occ=2.000000D+00 E=-4.362044D-01
MO Center= 2.1D-01, -9.9D-01, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.249178 8 N px 78 0.220295 6 C px
93 -0.217229 7 C px 153 0.192090 11 O px
125 -0.177489 9 O pz 19 -0.176350 2 C py
63 -0.163901 5 C px 64 -0.160494 5 C py
140 -0.152666 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.031429D-01
MO Center= 4.7D-01, -3.7D-02, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.245240 5 C pz 155 0.239434 11 O pz
5 0.212371 1 C pz 20 0.178881 2 C pz
80 0.157718 6 C pz 159 0.155019 11 O pz
Vector 38 Occ=2.000000D+00 E=-3.915573D-01
MO Center= 1.0D+00, 5.9D-03, -9.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.227460 6 C py 154 -0.214482 11 O py
49 0.194881 4 C py 4 0.185631 1 C py
217 0.164061 18 H s 64 -0.158458 5 C py
219 -0.156405 19 H s 153 0.152824 11 O px
Vector 39 Occ=2.000000D+00 E=-3.837592D-01
MO Center= -1.9D-01, -6.3D-02, 5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.326599 1 C pz 155 -0.287215 11 O pz
65 -0.228483 5 C pz 159 -0.192837 11 O pz
213 0.188556 16 H s 9 0.164480 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.662014D-01
MO Center= -3.9D-01, 2.9D-02, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.343377 2 C px 3 0.325893 1 C px
78 -0.196357 6 C px 7 0.187107 1 C px
93 0.163733 7 C px 49 -0.161138 4 C py
51 0.156682 4 C s
Vector 41 Occ=2.000000D+00 E=-3.531661D-01
MO Center= 1.8D+00, -1.6D-02, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.330606 11 O py 64 -0.217138 5 C py
153 -0.212037 11 O px 158 0.203077 11 O py
79 0.201687 6 C py 49 0.196233 4 C py
156 -0.190708 11 O s 51 -0.187693 4 C s
157 -0.161433 11 O px
Vector 42 Occ=2.000000D+00 E=-3.502415D-01
MO Center= -1.2D+00, 4.0D-02, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.359108 1 C py 215 -0.197495 17 H s
33 0.191517 3 C px 211 0.186208 15 H s
8 0.179606 1 C py 216 -0.170539 17 H s
48 -0.163658 4 C px 154 0.162278 11 O py
Vector 43 Occ=2.000000D+00 E=-3.238552D-01
MO Center= 5.5D-01, -1.8D-01, -1.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.351318 11 O pz 159 0.253900 11 O pz
95 -0.237645 7 C pz 35 -0.199001 3 C pz
5 0.191241 1 C pz 20 -0.173641 2 C pz
99 -0.156723 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.873290D-01
MO Center= -3.9D-01, -1.7D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.392422 10 O px 142 0.268964 10 O px
125 0.252955 9 O pz 123 -0.225023 9 O px
35 -0.186678 3 C pz 129 0.183610 9 O pz
50 -0.163088 4 C pz 185 0.162722 13 O pz
Vector 45 Occ=2.000000D+00 E=-2.840199D-01
MO Center= -5.7D-01, -8.1D-01, -1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.293569 9 O px 185 0.267036 13 O pz
140 0.232886 10 O pz 127 0.204022 9 O px
189 0.185775 13 O pz 124 -0.181485 9 O py
35 -0.176230 3 C pz 95 0.176501 7 C pz
139 0.170243 10 O py 144 0.165636 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.783246D-01
MO Center= -5.2D-01, 2.3D+00, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.466850 14 O pz 185 -0.356655 13 O pz
204 0.326311 14 O pz 189 -0.249896 13 O pz
Vector 47 Occ=2.000000D+00 E=-2.716592D-01
MO Center= -6.9D-01, 1.6D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294180 9 O py 139 0.269626 10 O py
199 -0.265766 14 O py 184 -0.259207 13 O py
198 0.211168 14 O px 36 -0.208329 3 C s
128 0.207385 9 O py 143 0.192419 10 O py
203 -0.182222 14 O py 188 -0.179910 13 O py
Vector 48 Occ=2.000000D+00 E=-2.612362D-01
MO Center= -6.8D-01, -4.3D-02, -5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.325557 9 O py 199 0.277057 14 O py
139 0.256933 10 O py 128 0.231338 9 O py
184 0.223224 13 O py 198 -0.205776 14 O px
203 0.194619 14 O py 143 0.186720 10 O py
94 0.175361 7 C py 34 0.167604 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448880D-01
MO Center= -3.7D-01, -1.0D+00, 8.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.260382 9 O py 184 -0.248377 13 O py
139 -0.245455 10 O py 138 -0.228942 10 O px
125 -0.211269 9 O pz 80 0.206626 6 C pz
198 -0.187062 14 O px 140 -0.185081 10 O pz
128 0.173823 9 O py 188 -0.169506 13 O py
Vector 50 Occ=2.000000D+00 E=-2.417890D-01
MO Center= -7.0D-01, 1.6D+00, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.424567 13 O py 198 0.358111 14 O px
188 0.287906 13 O py 202 0.248444 14 O px
Vector 51 Occ=2.000000D+00 E=-2.299387D-01
MO Center= 8.8D-01, -1.9D-02, -7.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.327540 11 O pz 20 0.294182 2 C pz
159 0.258240 11 O pz 50 -0.246946 4 C pz
65 -0.235900 5 C pz 24 0.209329 2 C pz
54 -0.191585 4 C pz 95 0.157675 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.319522D-01
MO Center= -2.6D-01, 1.6D+00, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.384682 12 N pz 185 -0.327075 13 O pz
200 -0.309155 14 O pz 174 0.277893 12 N pz
189 -0.274268 13 O pz 204 -0.265230 14 O pz
54 -0.228555 4 C pz 80 0.229440 6 C pz
84 0.225415 6 C pz 50 -0.211291 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.232355D-01
MO Center= -6.5D-01, -2.1D+00, 2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.370452 8 N px 123 -0.283051 9 O px
138 -0.273993 10 O px 110 -0.261552 8 N pz
127 -0.245630 9 O px 142 -0.238776 10 O px
112 0.234851 8 N px 114 -0.227072 8 N pz
81 -0.211021 6 C s 125 0.204064 9 O pz
Vector 54 Occ=0.000000D+00 E=-6.222899D-02
MO Center= 3.8D-01, -3.8D-01, -4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.407649 7 C pz 95 0.401581 7 C pz
54 0.347981 4 C pz 24 -0.291876 2 C pz
50 0.280172 4 C pz 20 -0.271969 2 C pz
65 -0.261761 5 C pz 69 -0.256947 5 C pz
112 0.171528 8 N px 108 0.169545 8 N px
Vector 55 Occ=0.000000D+00 E=-4.832755D-02
MO Center= 4.1D-01, 7.2D-01, -1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.381772 3 C pz 84 0.361783 6 C pz
35 0.358131 3 C pz 170 -0.344492 12 N pz
69 -0.334377 5 C pz 65 -0.320680 5 C pz
80 0.277700 6 C pz 174 -0.272789 12 N pz
24 -0.236620 2 C pz 20 -0.222111 2 C pz
Vector 56 Occ=0.000000D+00 E= 9.263884D-03
MO Center= 3.4D+00, 1.1D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.274045 20 H s 156 -0.946385 11 O s
53 -0.577208 4 C py 218 0.508325 18 H s
158 -0.433731 11 O py 66 -0.364123 5 C s
154 -0.304251 11 O py 67 0.288376 5 C px
68 -0.233750 5 C py 221 0.179112 20 H s
Vector 57 Occ=0.000000D+00 E= 2.691663D-02
MO Center= 4.3D-01, 7.4D-03, -4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.827072 8 N s 171 0.770008 12 N s
96 -0.704408 7 C s 220 0.627521 19 H s
218 0.578443 18 H s 6 0.543966 1 C s
36 -0.517519 3 C s 66 -0.519057 5 C s
156 0.353001 11 O s 53 -0.288683 4 C py
Vector 58 Occ=0.000000D+00 E= 6.971080D-02
MO Center= 4.9D-01, 8.7D-02, -7.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.579672 16 H s 69 0.463133 5 C pz
54 -0.457892 4 C pz 84 -0.426729 6 C pz
39 0.386693 3 C pz 65 0.361527 5 C pz
9 -0.337657 1 C pz 99 0.313380 7 C pz
50 -0.296556 4 C pz 35 0.290957 3 C pz
Vector 59 Occ=0.000000D+00 E= 8.308348D-02
MO Center= 6.7D-01, -3.1D-01, -7.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.211118 19 H s 171 -0.871926 12 N s
83 0.710066 6 C py 111 0.615384 8 N s
218 -0.588906 18 H s 81 -0.544967 6 C s
51 0.472603 4 C s 38 0.416655 3 C py
212 -0.413771 15 H s 156 -0.343487 11 O s
Vector 60 Occ=0.000000D+00 E= 8.978965D-02
MO Center= -2.3D-01, 1.4D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.330535 1 C s 218 -0.967674 18 H s
214 -0.913615 16 H s 220 -0.803791 19 H s
53 0.625757 4 C py 212 -0.576999 15 H s
82 0.542414 6 C px 97 0.498232 7 C px
38 -0.467951 3 C py 98 0.425408 7 C py
Vector 61 Occ=0.000000D+00 E= 1.076514D-01
MO Center= -1.2D+00, -1.5D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.635131 1 C s 214 -1.073403 16 H s
111 -0.937832 8 N s 212 -0.864482 15 H s
218 0.665606 18 H s 216 -0.474767 17 H s
220 0.465370 19 H s 171 -0.454901 12 N s
21 -0.434342 2 C s 7 -0.402588 1 C px
Vector 62 Occ=0.000000D+00 E= 1.285916D-01
MO Center= -1.7D+00, -7.1D-02, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.218492 17 H s 212 -1.076337 15 H s
96 0.993581 7 C s 8 0.987110 1 C py
36 -0.766217 3 C s 171 0.592809 12 N s
82 0.491879 6 C px 111 -0.472720 8 N s
6 -0.423808 1 C s 51 0.382250 4 C s
Vector 63 Occ=0.000000D+00 E= 1.471831D-01
MO Center= 4.2D-01, -5.8D-01, -9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.201310 8 N s 220 -1.205987 19 H s
51 -0.975427 4 C s 218 0.929861 18 H s
81 0.922042 6 C s 83 -0.847308 6 C py
98 0.687642 7 C py 171 -0.686899 12 N s
216 0.657037 17 H s 96 -0.638257 7 C s
Vector 64 Occ=0.000000D+00 E= 1.552162D-01
MO Center= -1.7D+00, 1.7D-01, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.228470 16 H s 9 1.134591 1 C pz
212 0.921596 15 H s 216 0.851558 17 H s
6 -0.700052 1 C s 171 0.630330 12 N s
218 -0.572785 18 H s 51 0.549367 4 C s
22 -0.390236 2 C px 24 -0.391577 2 C pz
Vector 65 Occ=0.000000D+00 E= 1.648261D-01
MO Center= 1.0D+00, 6.2D-01, -4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.476482 2 C s 66 1.427628 5 C s
96 -0.865966 7 C s 82 -0.734317 6 C px
218 0.737081 18 H s 51 -0.695884 4 C s
98 -0.687023 7 C py 67 0.679880 5 C px
220 0.658693 19 H s 36 -0.642462 3 C s
Vector 66 Occ=0.000000D+00 E= 1.658016D-01
MO Center= -3.7D-01, 9.2D-02, -8.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.273742 1 C px 21 -1.241176 2 C s
22 1.219625 2 C px 67 0.966474 5 C px
6 0.917362 1 C s 66 -0.844551 5 C s
83 0.782318 6 C py 53 -0.723559 4 C py
81 0.683044 6 C s 218 0.633703 18 H s
Vector 67 Occ=0.000000D+00 E= 1.984808D-01
MO Center= -5.1D-01, -1.3D+00, -6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.124448 1 C s 82 -1.054987 6 C px
113 -0.985799 8 N py 22 0.846640 2 C px
97 -0.822735 7 C px 68 -0.783514 5 C py
98 -0.776196 7 C py 51 0.766223 4 C s
21 -0.692817 2 C s 141 -0.634215 10 O s
Vector 68 Occ=0.000000D+00 E= 2.176929D-01
MO Center= -9.9D-01, 1.6D+00, 2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.942148 12 N py 171 0.891728 12 N s
186 -0.814538 13 O s 37 -0.737534 3 C px
51 0.714767 4 C s 66 -0.659050 5 C s
201 -0.653586 14 O s 187 -0.638426 13 O px
212 -0.550590 15 H s 172 -0.547338 12 N px
Vector 69 Occ=0.000000D+00 E= 2.338156D-01
MO Center= 2.6D-01, 5.2D-02, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.023628 5 C s 22 1.650695 2 C px
6 1.501664 1 C s 7 1.278755 1 C px
83 -1.226476 6 C py 36 -1.160281 3 C s
21 -1.023718 2 C s 96 -1.003288 7 C s
67 -0.979217 5 C px 37 -0.973116 3 C px
Vector 70 Occ=0.000000D+00 E= 2.388804D-01
MO Center= 4.3D-01, 5.1D-01, -6.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.712964 3 C s 52 1.214244 4 C px
96 -1.175234 7 C s 81 1.139240 6 C s
66 -0.831384 5 C s 82 -0.818991 6 C px
97 -0.815618 7 C px 218 -0.739917 18 H s
51 -0.666529 4 C s 37 0.649446 3 C px
Vector 71 Occ=0.000000D+00 E= 2.551121D-01
MO Center= -7.4D-02, 1.5D-01, -4.5D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.010119 7 C s 82 1.242012 6 C px
66 -1.215398 5 C s 36 -0.991425 3 C s
23 0.766367 2 C py 38 0.698495 3 C py
172 0.687519 12 N px 113 -0.592876 8 N py
22 0.586623 2 C px 186 0.555114 13 O s
Vector 72 Occ=0.000000D+00 E= 2.783102D-01
MO Center= -3.0D-01, -1.4D+00, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.490792 3 C s 114 1.229920 8 N pz
126 0.975828 9 O s 141 -0.915666 10 O s
66 -0.868356 5 C s 52 0.851940 4 C px
23 -0.799492 2 C py 81 -0.736060 6 C s
112 0.655147 8 N px 21 0.624952 2 C s
Vector 73 Occ=0.000000D+00 E= 3.323287D-01
MO Center= 5.2D-01, -6.2D-01, -4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.753434 6 C s 97 -1.918842 7 C px
23 1.523456 2 C py 68 1.355825 5 C py
36 -1.339408 3 C s 51 -1.170375 4 C s
114 0.849263 8 N pz 83 0.769781 6 C py
141 -0.753879 10 O s 37 0.723735 3 C px
Vector 74 Occ=0.000000D+00 E= 3.706404D-01
MO Center= 3.3D-02, 2.3D-01, -1.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.180131 4 C s 67 2.857821 5 C px
81 2.814018 6 C s 96 -2.738097 7 C s
66 -2.428833 5 C s 36 -2.342929 3 C s
37 -2.352310 3 C px 22 2.261423 2 C px
53 -2.222229 4 C py 83 1.755864 6 C py
Vector 75 Occ=0.000000D+00 E= 3.762919D-01
MO Center= -1.3D-01, 3.4D-01, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.809431 2 C s 22 3.253239 2 C px
38 2.820936 3 C py 98 -2.754615 7 C py
66 -2.585381 5 C s 83 1.625973 6 C py
6 1.518656 1 C s 36 -1.522893 3 C s
96 -1.278897 7 C s 81 1.259336 6 C s
Vector 76 Occ=0.000000D+00 E= 3.831694D-01
MO Center= 7.2D-01, -8.3D-02, -8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.549065 2 C py 37 2.965726 3 C px
52 2.979382 4 C px 97 -2.726381 7 C px
68 -2.626237 5 C py 82 -2.636375 6 C px
38 1.891517 3 C py 53 -1.631764 4 C py
83 -1.508541 6 C py 98 1.129923 7 C py
Vector 77 Occ=0.000000D+00 E= 4.367298D-01
MO Center= 2.4D-01, -7.4D-02, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.554995 7 C s 20 -0.418392 2 C pz
50 -0.405481 4 C pz 95 -0.400449 7 C pz
35 -0.379625 3 C pz 80 -0.370536 6 C pz
99 0.356908 7 C pz 37 0.334991 3 C px
51 -0.325609 4 C s 65 -0.325162 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.431115D-01
MO Center= -8.5D-01, -2.1D-02, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.320942 7 C s 36 -1.108372 3 C s
113 -0.869006 8 N py 38 -0.862251 3 C py
98 -0.847830 7 C py 173 -0.762852 12 N py
37 0.723891 3 C px 8 -0.687805 1 C py
97 -0.658840 7 C px 23 0.513950 2 C py
Vector 79 Occ=0.000000D+00 E= 4.487028D-01
MO Center= 3.2D-01, 2.1D-01, -7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.113761 2 C s 36 0.724770 3 C s
22 0.656192 2 C px 98 -0.653619 7 C py
173 0.605328 12 N py 66 0.583281 5 C s
38 0.568302 3 C py 32 -0.505238 3 C s
96 0.483190 7 C s 92 -0.468581 7 C s
Vector 80 Occ=0.000000D+00 E= 4.716774D-01
MO Center= 7.0D-01, 2.9D-02, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.110013 5 C px 81 1.472825 6 C s
51 1.371647 4 C s 36 -1.347196 3 C s
156 -1.048757 11 O s 96 -0.978293 7 C s
83 0.926375 6 C py 53 -0.808312 4 C py
82 -0.732674 6 C px 52 -0.547478 4 C px
Vector 81 Occ=0.000000D+00 E= 4.881341D-01
MO Center= -2.4D-01, -5.0D-02, -4.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.224337 5 C px 9 0.832107 1 C pz
51 0.805669 4 C s 81 0.793097 6 C s
96 -0.778482 7 C s 53 -0.637508 4 C py
82 -0.611728 6 C px 156 -0.575252 11 O s
36 -0.503407 3 C s 5 -0.406704 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.954911D-01
MO Center= 3.5D-01, -2.2D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.923171 7 C py 52 0.746371 4 C px
37 0.680987 3 C px 23 0.530518 2 C py
7 0.508017 1 C px 173 -0.496860 12 N py
113 0.461336 8 N py 21 -0.438820 2 C s
51 -0.392544 4 C s 66 0.372749 5 C s
Vector 83 Occ=0.000000D+00 E= 5.037855D-01
MO Center= 1.5D-01, 3.6D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.208727 3 C py 23 0.924876 2 C py
53 -0.616598 4 C py 82 -0.610207 6 C px
97 -0.610729 7 C px 8 -0.544788 1 C py
51 0.537708 4 C s 84 0.535573 6 C pz
173 0.481894 12 N py 67 0.476402 5 C px
center of mass
--------------
x = 0.03199872 y = 0.02386018 z = 0.00058704
moments of inertia (a.u.)
------------------
3226.240898986222 -4.591251099183 30.364948957556
-4.591251099183 1915.302069362866 -56.749115882809
30.364948957556 -56.749115882809 4918.093087339364
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.201577 -0.773880 -0.773880 2.749337
1 0 1 0 0.330592 -1.290030 -1.290030 2.910651
1 0 0 1 -0.157762 0.064483 0.064483 -0.286727
2 2 0 0 -52.064717 -515.584281 -515.584281 979.103846
2 1 1 0 4.218190 -3.041563 -3.041563 10.301316
2 1 0 1 -1.403535 7.994647 7.994647 -17.392829
2 0 2 0 -71.564260 -825.063398 -825.063398 1578.562536
2 0 1 1 -0.354652 -14.305317 -14.305317 28.255982
2 0 0 2 -58.964509 -58.894066 -58.894066 58.823623
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.348421 -0.213153 0.007538 -0.000526 0.001910 0.002823
2 C -1.496532 -0.012134 -0.040994 0.000967 -0.002037 0.000647
3 C -0.084714 2.278595 0.002042 -0.002104 0.005088 -0.000432
4 C 2.566387 2.338020 -0.126694 -0.000248 0.000013 -0.000594
5 C 3.958663 0.090264 -0.234479 -0.000984 -0.001029 0.000737
6 C 2.670386 -2.222224 -0.184855 0.000470 0.000667 -0.001628
7 C 0.035188 -2.213679 -0.088129 -0.001406 -0.005321 0.001702
8 N -1.100113 -4.767390 -0.007641 0.003115 0.005844 0.001948
9 O -2.559636 -5.395117 -1.733932 -0.000935 -0.002838 -0.002258
10 O -0.420366 -6.140772 1.762775 -0.000018 -0.000816 0.000783
11 O 6.533620 0.009678 -0.350584 0.001440 -0.001847 0.000735
12 N -1.290332 4.816130 0.232314 0.000489 -0.009252 -0.000543
13 O -3.621069 4.980186 0.417424 -0.001298 0.004417 -0.000442
14 O 0.133578 6.694896 0.258100 0.000499 0.007052 0.001231
15 H -5.239267 1.382288 -0.963495 -0.000559 -0.001663 -0.001382
16 H -5.069358 -0.244826 1.967726 0.000032 -0.001360 0.000504
17 H -4.951713 -1.955632 -0.947563 -0.000835 0.001451 -0.002108
18 H 3.509826 4.174566 -0.109567 0.000973 -0.001004 -0.000237
19 H 3.722607 -3.999663 -0.224807 0.000564 -0.000425 -0.001129
20 H 7.175604 1.747629 -0.418557 0.000363 0.001149 -0.000358
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -754.98082769 -1.8D-03 0.00593 0.00130 0.03601 0.09443 48.3
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 1.51312 0.00186
2 Stretch 1 15 1.09502 -0.00039
3 Stretch 1 16 1.10535 0.00048
4 Stretch 1 17 1.09891 -0.00000
5 Stretch 2 3 1.42412 0.00402
6 Stretch 2 7 1.41946 0.00336
7 Stretch 3 4 1.40491 0.00208
8 Stretch 3 12 1.49164 0.00215
9 Stretch 4 5 1.40032 0.00189
10 Stretch 4 18 1.09263 -0.00045
11 Stretch 5 6 1.40104 -0.00059
12 Stretch 5 11 1.36466 0.00180
13 Stretch 6 7 1.39543 0.00055
14 Stretch 6 19 1.09324 0.00067
15 Stretch 7 8 1.47950 -0.00287
16 Stretch 8 9 1.24152 0.00300
17 Stretch 8 10 1.23907 0.00106
18 Stretch 11 20 0.98108 0.00122
19 Stretch 12 13 1.24030 0.00157
20 Stretch 12 14 1.24755 0.00593
21 Bend 1 2 3 125.64788 0.00011
22 Bend 1 2 7 120.80599 0.00021
23 Bend 2 1 15 111.54387 0.00050
24 Bend 2 1 16 111.17599 0.00012
25 Bend 2 1 17 109.93393 0.00016
26 Bend 2 3 4 122.82912 -0.00247
27 Bend 2 3 12 122.90103 0.00191
28 Bend 2 7 6 125.02587 -0.00009
29 Bend 2 7 8 121.14975 0.00158
30 Bend 3 2 7 113.53603 -0.00031
31 Bend 3 4 5 120.55396 0.00077
32 Bend 3 4 18 118.40994 0.00034
33 Bend 3 12 13 119.65529 0.00190
34 Bend 3 12 14 117.38512 0.00152
35 Bend 4 3 12 114.26186 0.00055
36 Bend 4 5 6 119.02158 0.00113
37 Bend 4 5 11 123.62296 -0.00015
38 Bend 5 4 18 121.02877 -0.00111
39 Bend 5 6 7 118.95431 0.00096
40 Bend 5 6 19 120.21689 -0.00065
41 Bend 5 11 20 108.54866 -0.00005
42 Bend 6 5 11 117.34861 -0.00098
43 Bend 6 7 8 113.82132 -0.00149
44 Bend 7 6 19 120.82873 -0.00031
45 Bend 7 8 9 118.41243 0.00124
46 Bend 7 8 10 116.07997 -0.00042
47 Bend 9 8 10 125.45110 -0.00085
48 Bend 13 12 14 122.95411 -0.00341
49 Bend 15 1 16 107.66616 0.00040
50 Bend 15 1 17 107.82138 -0.00128
51 Bend 16 1 17 108.57925 0.00005
52 Torsion 1 2 3 4 -177.95344 -0.00003
53 Torsion 1 2 3 12 3.13448 -0.00001
54 Torsion 1 2 7 6 178.67060 -0.00028
55 Torsion 1 2 7 8 -2.00511 -0.00036
56 Torsion 2 3 4 5 -1.81615 0.00008
57 Torsion 2 3 4 18 179.15856 0.00004
58 Torsion 2 3 12 13 0.60785 -0.00047
59 Torsion 2 3 12 14 179.78115 -0.00046
60 Torsion 2 7 6 5 0.17910 0.00039
61 Torsion 2 7 6 19 -179.72021 0.00033
62 Torsion 2 7 8 9 60.65941 0.00082
63 Torsion 2 7 8 10 -121.92425 0.00014
64 Torsion 3 2 1 15 32.57476 0.00036
65 Torsion 3 2 1 16 -87.61273 -0.00057
66 Torsion 3 2 1 17 152.12503 -0.00081
67 Torsion 3 2 7 6 -2.42234 -0.00028
68 Torsion 3 2 7 8 176.90195 -0.00035
69 Torsion 3 4 5 6 -0.67535 0.00007
70 Torsion 3 4 5 11 -179.69698 0.00003
71 Torsion 4 3 2 7 3.20177 -0.00004
72 Torsion 4 3 12 13 -178.38942 -0.00041
73 Torsion 4 3 12 14 0.78388 -0.00041
74 Torsion 4 5 6 7 1.45870 -0.00024
75 Torsion 4 5 6 19 -178.64136 -0.00018
76 Torsion 4 5 11 20 -2.44016 -0.00012
77 Torsion 5 4 3 12 177.18194 0.00008
78 Torsion 5 6 7 8 -179.18876 0.00044
79 Torsion 6 5 4 18 178.32417 0.00013
80 Torsion 6 5 11 20 178.52302 -0.00017
81 Torsion 6 7 8 9 -119.94545 0.00076
82 Torsion 6 7 8 10 57.47089 0.00008
83 Torsion 7 2 1 15 -148.65834 0.00036
84 Torsion 7 2 1 16 91.15418 -0.00056
85 Torsion 7 2 1 17 -29.10806 -0.00081
86 Torsion 7 2 3 12 -175.71031 -0.00001
87 Torsion 7 6 5 11 -179.45851 -0.00020
88 Torsion 8 7 6 19 0.91193 0.00038
89 Torsion 11 5 4 18 -0.69746 0.00009
90 Torsion 11 5 6 19 0.44144 -0.00014
91 Torsion 12 3 4 18 -1.84336 0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 46.4
Time prior to 1st pass: 46.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9803972369 -1.64D+03 5.52D-04 4.16D-03 47.3
d= 0,ls=0.0,diis 2 -754.9812682641 -8.71D-04 1.93D-04 5.98D-04 48.2
d= 0,ls=0.0,diis 3 -754.9810251929 2.43D-04 1.77D-04 3.05D-03 49.2
d= 0,ls=0.0,diis 4 -754.9812703992 -2.45D-04 6.82D-05 5.25D-04 50.1
d= 0,ls=0.0,diis 5 -754.9813219845 -5.16D-05 1.90D-05 3.86D-05 51.1
d= 0,ls=0.0,diis 6 -754.9813256112 -3.63D-06 5.86D-06 1.92D-06 52.0
d= 0,ls=0.0,diis 7 -754.9813257840 -1.73D-07 2.78D-06 4.89D-07 53.0
Total DFT energy = -754.981325783968
One electron energy = -2790.805819622551
Coulomb energy = 1245.040796701519
Exchange-Corr. energy = -95.864238781026
Nuclear repulsion energy = 886.647935918090
Numeric. integr. density = 101.999986916121
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911752D+00
MO Center= -2.3D+00, -1.1D-01, 4.2D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992561 1 C s
Vector 15 Occ=2.000000D+00 E=-1.138757D+00
MO Center= -6.9D-01, -2.8D+00, -7.3D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350943 8 N s 111 0.246022 8 N s
122 0.232565 9 O s 137 0.233045 10 O s
126 0.193265 9 O s 141 0.191251 10 O s
106 -0.163972 8 N s
Vector 16 Occ=2.000000D+00 E=-1.133676D+00
MO Center= -8.0D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351400 12 N s 171 0.236369 12 N s
182 0.234375 13 O s 197 0.231584 14 O s
186 0.197279 13 O s 201 0.187625 14 O s
166 -0.163274 12 N s
Vector 17 Occ=2.000000D+00 E=-1.008536D+00
MO Center= 3.2D+00, 1.6D-01, -1.8D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469686 11 O s 152 0.437512 11 O s
151 -0.201143 11 O s 62 0.158690 5 C s
Vector 18 Occ=2.000000D+00 E=-9.773614D-01
MO Center= -7.2D-01, -2.8D+00, -9.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316968 9 O s 137 -0.315481 10 O s
126 0.298043 9 O s 141 -0.293573 10 O s
110 -0.270918 8 N pz 108 -0.167455 8 N px
Vector 19 Occ=2.000000D+00 E=-9.714171D-01
MO Center= -8.2D-01, 2.9D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.320049 14 O s 186 -0.315952 13 O s
182 -0.313504 13 O s 197 0.312909 14 O s
168 0.293651 12 N px
Vector 20 Occ=2.000000D+00 E=-8.348706D-01
MO Center= 2.8D-01, -4.9D-02, -3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.209050 7 C s 32 0.195527 3 C s
17 0.194422 2 C s 77 0.150090 6 C s
Vector 21 Occ=2.000000D+00 E=-7.653095D-01
MO Center= 6.5D-02, 6.7D-02, -3.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.229868 3 C s 92 -0.218230 7 C s
169 -0.169680 12 N py 109 -0.167056 8 N py
36 0.151092 3 C s 47 0.150596 4 C s
Vector 22 Occ=2.000000D+00 E=-7.383272D-01
MO Center= 5.4D-01, -5.4D-02, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.224445 5 C s 17 -0.194188 2 C s
77 0.171891 6 C s 66 0.157220 5 C s
Vector 23 Occ=2.000000D+00 E=-6.855830D-01
MO Center= -7.8D-01, -2.3D-02, 1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.204560 1 C s 6 0.200894 1 C s
171 -0.169067 12 N s 111 -0.166220 8 N s
169 0.163513 12 N py 17 0.162484 2 C s
109 -0.156856 8 N py
Vector 24 Occ=2.000000D+00 E=-6.531637D-01
MO Center= 8.7D-01, 2.6D-01, -4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.243967 4 C s 51 0.220675 4 C s
77 -0.213256 6 C s 64 0.207482 5 C py
81 -0.179119 6 C s 171 -0.177765 12 N s
33 0.150066 3 C px
Vector 25 Occ=2.000000D+00 E=-6.269746D-01
MO Center= -5.4D-01, -1.2D-01, -2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248549 1 C s 2 0.229295 1 C s
18 -0.194352 2 C px 94 -0.167129 7 C py
34 0.160803 3 C py
Vector 26 Occ=2.000000D+00 E=-5.775347D-01
MO Center= 1.2D+00, -3.5D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.265006 11 O px 93 0.189996 7 C px
154 0.180689 11 O py 6 0.162193 1 C s
62 -0.159936 5 C s 81 0.156986 6 C s
221 0.151733 20 H s
Vector 27 Occ=2.000000D+00 E=-5.444759D-01
MO Center= -2.4D-01, 7.1D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318272 12 N s 186 -0.266231 13 O s
201 -0.260939 14 O s 167 0.202332 12 N s
111 -0.185974 8 N s 19 -0.181968 2 C py
141 0.172536 10 O s 197 -0.161657 14 O s
183 0.159926 13 O px 182 -0.157084 13 O s
Vector 28 Occ=2.000000D+00 E=-5.220242D-01
MO Center= 1.5D-01, -9.0D-01, -1.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.271830 10 O s 126 -0.262331 9 O s
111 0.252264 8 N s 186 -0.190600 13 O s
109 -0.172860 8 N py 63 -0.169842 5 C px
140 -0.167236 10 O pz 107 0.163850 8 N s
125 0.157599 9 O pz 137 -0.158070 10 O s
Vector 29 Occ=2.000000D+00 E=-5.008446D-01
MO Center= 4.1D-03, -9.9D-01, -5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.297029 8 N px 110 -0.176429 8 N pz
33 -0.175298 3 C px 64 0.171354 5 C py
48 0.167293 4 C px 138 0.163096 10 O px
112 0.156064 8 N px 125 -0.153675 9 O pz
Vector 30 Occ=2.000000D+00 E=-4.874084D-01
MO Center= 2.1D-01, 1.4D+00, 4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.307300 14 O s 169 0.297365 12 N py
198 -0.210644 14 O px 33 0.205356 3 C px
48 -0.189011 4 C px 197 -0.155436 14 O s
Vector 31 Occ=2.000000D+00 E=-4.867233D-01
MO Center= -7.1D-01, 2.5D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.492236 12 N pz 174 0.256634 12 N pz
185 0.249441 13 O pz 200 0.247332 14 O pz
Vector 32 Occ=2.000000D+00 E=-4.767616D-01
MO Center= -9.6D-03, -7.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.281760 8 N py 126 0.220030 9 O s
49 -0.182588 4 C py 19 0.181040 2 C py
94 -0.181821 7 C py 123 -0.165215 9 O px
Vector 33 Occ=2.000000D+00 E=-4.675452D-01
MO Center= -3.6D-01, -2.2D+00, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.357003 10 O s 110 -0.320503 8 N pz
126 -0.267319 9 O s 139 -0.227650 10 O py
123 0.206860 9 O px 140 0.193589 10 O pz
137 0.174082 10 O s
Vector 34 Occ=2.000000D+00 E=-4.652178D-01
MO Center= 4.3D-03, 1.1D-01, 1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.231826 13 O px 186 0.231194 13 O s
168 0.228305 12 N px 79 0.167508 6 C py
219 -0.163441 19 H s 81 -0.160437 6 C s
78 -0.157082 6 C px 51 -0.150645 4 C s
Vector 35 Occ=2.000000D+00 E=-4.497654D-01
MO Center= -2.6D-01, 1.4D+00, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.249938 12 N px 183 -0.245253 13 O px
199 -0.233535 14 O py 201 -0.227486 14 O s
186 0.216819 13 O s 21 0.176019 2 C s
Vector 36 Occ=2.000000D+00 E=-4.365657D-01
MO Center= 2.2D-01, -1.0D+00, -6.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.245814 8 N px 78 0.224900 6 C px
93 -0.219383 7 C px 153 0.194683 11 O px
125 -0.178010 9 O pz 19 -0.175808 2 C py
63 -0.166211 5 C px 64 -0.160193 5 C py
140 -0.152842 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.025119D-01
MO Center= 5.9D-01, -2.9D-02, -2.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.250721 5 C pz 155 0.247917 11 O pz
5 0.201548 1 C pz 20 0.177011 2 C pz
159 0.160609 11 O pz 80 0.158991 6 C pz
95 0.150392 7 C pz
Vector 38 Occ=2.000000D+00 E=-3.913800D-01
MO Center= 1.0D+00, 1.1D-02, -9.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.222473 6 C py 154 -0.218017 11 O py
49 0.190662 4 C py 4 0.189668 1 C py
217 0.162569 18 H s 153 0.156837 11 O px
64 -0.153360 5 C py 219 -0.153273 19 H s
Vector 39 Occ=2.000000D+00 E=-3.825233D-01
MO Center= -2.4D-01, -6.4D-02, 6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.328533 1 C pz 155 -0.286032 11 O pz
65 -0.221973 5 C pz 159 -0.192292 11 O pz
213 0.190619 16 H s 9 0.165120 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.660561D-01
MO Center= -4.2D-01, 3.7D-02, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344038 2 C px 3 0.327392 1 C px
78 -0.195133 6 C px 7 0.188194 1 C px
49 -0.161438 4 C py 93 0.161872 7 C px
51 0.155779 4 C s
Vector 41 Occ=2.000000D+00 E=-3.528681D-01
MO Center= 1.5D+00, -2.6D-02, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.303050 11 O py 64 -0.215389 5 C py
79 0.208336 6 C py 49 0.200073 4 C py
153 -0.193434 11 O px 158 0.185967 11 O py
51 -0.184531 4 C s 156 -0.176625 11 O s
220 -0.150400 19 H s
Vector 42 Occ=2.000000D+00 E=-3.510812D-01
MO Center= -8.2D-01, 5.0D-02, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.341143 1 C py 154 0.204793 11 O py
33 0.195542 3 C px 215 -0.190010 17 H s
48 -0.179553 4 C px 211 0.173958 15 H s
8 0.169364 1 C py 216 -0.163813 17 H s
Vector 43 Occ=2.000000D+00 E=-3.234700D-01
MO Center= 5.2D-01, -1.7D-01, 2.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348328 11 O pz 159 0.251773 11 O pz
95 -0.235037 7 C pz 35 -0.200371 3 C pz
5 0.196225 1 C pz 20 -0.170337 2 C pz
99 -0.155228 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.870528D-01
MO Center= -4.9D-01, -1.7D+00, 9.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.389748 10 O px 142 0.266866 10 O px
125 0.254743 9 O pz 123 -0.239227 9 O px
129 0.184840 9 O pz 185 0.179971 13 O pz
35 -0.168025 3 C pz 127 -0.157741 9 O px
Vector 45 Occ=2.000000D+00 E=-2.842681D-01
MO Center= -7.2D-01, -4.5D-02, 2.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.337930 13 O pz 123 0.262520 9 O px
200 -0.237556 14 O pz 189 0.235309 13 O pz
140 0.209274 10 O pz 127 0.182256 9 O px
204 -0.168396 14 O pz 124 -0.163842 9 O py
95 0.153089 7 C pz
Vector 46 Occ=2.000000D+00 E=-2.796413D-01
MO Center= -3.0D-01, 1.5D+00, 9.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.418287 14 O pz 204 0.291638 14 O pz
185 -0.279415 13 O pz 35 -0.195846 3 C pz
189 -0.195783 13 O pz 50 -0.158070 4 C pz
Vector 47 Occ=2.000000D+00 E=-2.709664D-01
MO Center= -6.7D-01, 2.0D-01, 2.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294822 9 O py 199 -0.272864 14 O py
139 0.263932 10 O py 184 -0.244315 13 O py
198 0.219917 14 O px 36 -0.210296 3 C s
128 0.207876 9 O py 143 0.188469 10 O py
203 -0.186997 14 O py 188 -0.169759 13 O py
Vector 48 Occ=2.000000D+00 E=-2.601963D-01
MO Center= -6.3D-01, -4.2D-02, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.326726 9 O py 199 0.283797 14 O py
139 0.255360 10 O py 128 0.232428 9 O py
198 -0.222253 14 O px 203 0.199005 14 O py
184 0.191406 13 O py 143 0.185921 10 O py
94 0.178116 7 C py 34 0.168854 3 C py
Vector 49 Occ=2.000000D+00 E=-2.459387D-01
MO Center= -7.7D-01, 8.6D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.413528 13 O py 198 0.295430 14 O px
188 0.281805 13 O py 202 0.202847 14 O px
139 0.176026 10 O py 138 0.171903 10 O px
124 -0.168312 9 O py 125 0.152301 9 O pz
Vector 50 Occ=2.000000D+00 E=-2.431910D-01
MO Center= -4.1D-01, -3.2D-01, 9.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.304705 13 O py 124 0.244948 9 O py
198 0.244625 14 O px 139 -0.217680 10 O py
188 0.206469 13 O py 80 0.200716 6 C pz
138 -0.190188 10 O px 140 -0.175815 10 O pz
202 0.170610 14 O px 125 -0.167055 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.292998D-01
MO Center= 9.2D-01, -6.6D-03, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.330429 11 O pz 20 0.295148 2 C pz
159 0.260752 11 O pz 50 -0.246222 4 C pz
65 -0.239422 5 C pz 24 0.209580 2 C pz
54 -0.191850 4 C pz 80 -0.155786 6 C pz
95 0.154862 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.305548D-01
MO Center= -2.7D-01, 1.6D+00, 7.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.387589 12 N pz 185 -0.327878 13 O pz
200 -0.310013 14 O pz 174 0.280907 12 N pz
189 -0.275220 13 O pz 204 -0.266711 14 O pz
54 -0.227455 4 C pz 80 0.228154 6 C pz
84 0.224597 6 C pz 50 -0.208934 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.218720D-01
MO Center= -6.6D-01, -2.1D+00, 1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.368236 8 N px 123 -0.280476 9 O px
138 -0.272122 10 O px 110 -0.263550 8 N pz
127 -0.243588 9 O px 142 -0.237587 10 O px
112 0.235129 8 N px 114 -0.228861 8 N pz
81 -0.207586 6 C s 125 0.205041 9 O pz
Vector 54 Occ=0.000000D+00 E=-6.075162D-02
MO Center= 3.9D-01, -3.7D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.406922 7 C pz 95 0.399379 7 C pz
54 0.349979 4 C pz 24 -0.295648 2 C pz
50 0.280801 4 C pz 20 -0.274492 2 C pz
65 -0.269290 5 C pz 69 -0.265419 5 C pz
112 0.169587 8 N px 108 0.166802 8 N px
Vector 55 Occ=0.000000D+00 E=-4.769270D-02
MO Center= 4.2D-01, 6.9D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.384177 3 C pz 84 0.366237 6 C pz
35 0.358125 3 C pz 170 -0.342824 12 N pz
69 -0.331324 5 C pz 65 -0.318459 5 C pz
80 0.281682 6 C pz 174 -0.271987 12 N pz
24 -0.231611 2 C pz 20 -0.216671 2 C pz
Vector 56 Occ=0.000000D+00 E= 9.720875D-03
MO Center= 3.5D+00, 1.1D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.280022 20 H s 156 -0.950275 11 O s
53 -0.570702 4 C py 218 0.494905 18 H s
158 -0.435113 11 O py 66 -0.359721 5 C s
154 -0.305073 11 O py 67 0.286293 5 C px
68 -0.237515 5 C py 221 0.179704 20 H s
Vector 57 Occ=0.000000D+00 E= 2.737266D-02
MO Center= 4.1D-01, -4.7D-02, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.839516 8 N s 171 0.755903 12 N s
96 -0.703035 7 C s 220 0.636105 19 H s
218 0.585095 18 H s 6 0.538357 1 C s
66 -0.533260 5 C s 36 -0.488946 3 C s
156 0.335217 11 O s 53 -0.299301 4 C py
Vector 58 Occ=0.000000D+00 E= 7.067812D-02
MO Center= 4.5D-01, 8.7D-02, -2.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.605438 16 H s 54 -0.458778 4 C pz
69 0.459039 5 C pz 84 -0.422097 6 C pz
39 0.389807 3 C pz 65 0.358486 5 C pz
9 -0.348988 1 C pz 99 0.316862 7 C pz
50 -0.296105 4 C pz 35 0.290239 3 C pz
Vector 59 Occ=0.000000D+00 E= 8.363631D-02
MO Center= 6.3D-01, -1.0D-01, -7.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.078460 19 H s 171 -0.836566 12 N s
218 -0.734013 18 H s 111 0.665201 8 N s
83 0.644494 6 C py 81 -0.513254 6 C s
51 0.500560 4 C s 212 -0.460531 15 H s
156 -0.358682 11 O s 38 0.354309 3 C py
Vector 60 Occ=0.000000D+00 E= 9.091192D-02
MO Center= -1.5D-01, -3.6D-02, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.310043 1 C s 220 -0.967568 19 H s
214 -0.904612 16 H s 218 -0.892454 18 H s
53 0.596877 4 C py 82 0.574467 6 C px
212 -0.521046 15 H s 38 -0.515751 3 C py
83 -0.495992 6 C py 97 0.488274 7 C px
Vector 61 Occ=0.000000D+00 E= 1.085007D-01
MO Center= -1.2D+00, -1.7D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.631952 1 C s 214 -1.067823 16 H s
111 -0.933524 8 N s 212 -0.909916 15 H s
218 0.648433 18 H s 220 0.520588 19 H s
171 -0.446597 12 N s 216 -0.430082 17 H s
7 -0.405198 1 C px 21 -0.396620 2 C s
Vector 62 Occ=0.000000D+00 E= 1.313611D-01
MO Center= -1.7D+00, -4.5D-02, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.218302 17 H s 212 -1.087629 15 H s
8 0.991634 1 C py 96 0.973710 7 C s
36 -0.756879 3 C s 171 0.602369 12 N s
82 0.495078 6 C px 6 -0.449455 1 C s
111 -0.411290 8 N s 214 0.369675 16 H s
Vector 63 Occ=0.000000D+00 E= 1.481518D-01
MO Center= 4.6D-01, -5.3D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -1.209212 19 H s 111 1.174262 8 N s
51 -0.978493 4 C s 81 0.940269 6 C s
218 0.940438 18 H s 83 -0.843787 6 C py
171 -0.705966 12 N s 98 0.699677 7 C py
216 0.632877 17 H s 96 -0.616883 7 C s
Vector 64 Occ=0.000000D+00 E= 1.560610D-01
MO Center= -1.8D+00, 1.1D-01, 7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.218470 16 H s 9 1.131558 1 C pz
216 0.909236 17 H s 212 0.884538 15 H s
6 -0.670217 1 C s 171 0.654454 12 N s
51 0.514742 4 C s 218 -0.513847 18 H s
24 -0.397166 2 C pz 186 -0.387112 13 O s
Vector 65 Occ=0.000000D+00 E= 1.663047D-01
MO Center= 1.2D+00, 7.1D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.223919 2 C px 67 1.188159 5 C px
218 0.990035 18 H s 98 -0.786867 7 C py
38 0.736716 3 C py 7 0.719277 1 C px
6 0.706026 1 C s 53 -0.685560 4 C py
83 0.679365 6 C py 156 -0.650479 11 O s
Vector 66 Occ=0.000000D+00 E= 1.679442D-01
MO Center= -4.2D-01, -3.3D-02, -1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.885373 2 C s 66 1.682001 5 C s
7 -1.071739 1 C px 96 -0.993158 7 C s
36 -0.783421 3 C s 82 -0.770540 6 C px
81 -0.727581 6 C s 6 -0.637692 1 C s
22 -0.521780 2 C px 171 0.479759 12 N s
Vector 67 Occ=0.000000D+00 E= 1.990971D-01
MO Center= -5.3D-01, -1.1D+00, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.070931 1 C s 82 -1.001819 6 C px
113 -0.965252 8 N py 22 0.851910 2 C px
97 -0.811406 7 C px 68 -0.776284 5 C py
21 -0.758261 2 C s 98 -0.749385 7 C py
51 0.672064 4 C s 141 -0.629895 10 O s
Vector 68 Occ=0.000000D+00 E= 2.167249D-01
MO Center= -1.1D+00, 1.4D+00, -1.6D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.886270 12 N py 171 0.850317 12 N s
51 0.840930 4 C s 37 -0.779787 3 C px
186 -0.777853 13 O s 6 0.763221 1 C s
212 -0.626365 15 H s 187 -0.617079 13 O px
201 -0.604160 14 O s 66 -0.587087 5 C s
Vector 69 Occ=0.000000D+00 E= 2.340841D-01
MO Center= 2.7D-01, -5.6D-02, -6.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.044187 5 C s 22 1.621445 2 C px
6 1.467831 1 C s 7 1.284434 1 C px
83 -1.248164 6 C py 36 -1.115479 3 C s
21 -1.069917 2 C s 96 -1.048688 7 C s
67 -1.021653 5 C px 37 -0.916315 3 C px
Vector 70 Occ=0.000000D+00 E= 2.419003D-01
MO Center= 3.9D-01, 3.1D-01, -7.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.839445 3 C s 96 -1.454068 7 C s
52 1.240852 4 C px 81 1.178341 6 C s
82 -0.948522 6 C px 97 -0.819441 7 C px
51 -0.768683 4 C s 218 -0.720416 18 H s
37 0.697466 3 C px 66 -0.689914 5 C s
Vector 71 Occ=0.000000D+00 E= 2.589335D-01
MO Center= -4.1D-02, 4.6D-01, 7.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.769657 7 C s 66 -1.267866 5 C s
82 1.129365 6 C px 36 -0.821198 3 C s
172 0.755059 12 N px 23 0.732242 2 C py
38 0.719416 3 C py 22 0.660851 2 C px
201 -0.642706 14 O s 186 0.598757 13 O s
Vector 72 Occ=0.000000D+00 E= 2.817432D-01
MO Center= -3.0D-01, -1.4D+00, -3.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.494928 3 C s 114 1.234578 8 N pz
126 0.996613 9 O s 141 -0.909442 10 O s
52 0.871872 4 C px 66 -0.839308 5 C s
23 -0.795737 2 C py 81 -0.791971 6 C s
21 0.664080 2 C s 112 0.667104 8 N px
Vector 73 Occ=0.000000D+00 E= 3.337642D-01
MO Center= 5.2D-01, -6.1D-01, -4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.721631 6 C s 97 -1.933044 7 C px
23 1.531030 2 C py 36 -1.334505 3 C s
68 1.332109 5 C py 51 -1.184158 4 C s
114 0.866258 8 N pz 141 -0.766153 10 O s
37 0.749198 3 C px 83 0.752670 6 C py
Vector 74 Occ=0.000000D+00 E= 3.718267D-01
MO Center= -1.0D-02, 1.2D-01, -1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.173243 4 C s 81 2.960980 6 C s
67 2.944734 5 C px 96 -2.888935 7 C s
66 -2.773035 5 C s 22 2.726561 2 C px
36 -2.594041 3 C s 53 -2.437485 4 C py
37 -2.189749 3 C px 83 1.932476 6 C py
Vector 75 Occ=0.000000D+00 E= 3.804186D-01
MO Center= -9.0D-02, 4.2D-01, -1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.747750 2 C s 22 2.900840 2 C px
38 2.847409 3 C py 98 -2.261747 7 C py
66 -2.171002 5 C s 172 -1.489586 12 N px
37 1.440806 3 C px 6 1.297261 1 C s
36 -1.217747 3 C s 53 -1.137257 4 C py
Vector 76 Occ=0.000000D+00 E= 3.828631D-01
MO Center= 7.4D-01, -5.3D-02, -8.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.449160 2 C py 52 2.913391 4 C px
37 2.878407 3 C px 97 -2.737722 7 C px
68 -2.625833 5 C py 82 -2.632445 6 C px
83 -1.711587 6 C py 98 1.531626 7 C py
38 1.433845 3 C py 53 -1.381803 4 C py
Vector 77 Occ=0.000000D+00 E= 4.373711D-01
MO Center= 2.7D-01, -4.2D-02, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.467689 7 C s 20 -0.424063 2 C pz
50 -0.410172 4 C pz 95 -0.403345 7 C pz
35 -0.387695 3 C pz 80 -0.375642 6 C pz
99 0.355455 7 C pz 51 -0.330625 4 C s
65 -0.328418 5 C pz 9 0.325730 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.458795D-01
MO Center= -8.7D-01, 5.1D-02, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.314191 7 C s 36 -1.146625 3 C s
38 -0.966790 3 C py 113 -0.870573 8 N py
98 -0.838797 7 C py 173 -0.819790 12 N py
37 0.744340 3 C px 8 -0.686484 1 C py
97 -0.687559 7 C px 23 0.509870 2 C py
Vector 79 Occ=0.000000D+00 E= 4.487575D-01
MO Center= 3.2D-01, 1.2D-01, -7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.119826 2 C s 98 -0.731564 7 C py
22 0.708411 2 C px 36 0.618224 3 C s
66 0.577786 5 C s 96 0.575466 7 C s
173 0.556795 12 N py 38 0.530203 3 C py
92 -0.498817 7 C s 32 -0.490964 3 C s
Vector 80 Occ=0.000000D+00 E= 4.726130D-01
MO Center= 6.5D-01, -2.3D-02, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.087608 5 C px 81 1.478164 6 C s
51 1.399141 4 C s 36 -1.347870 3 C s
156 -1.044822 11 O s 96 -0.988570 7 C s
83 0.908369 6 C py 53 -0.798383 4 C py
82 -0.753696 6 C px 52 -0.578525 4 C px
Vector 81 Occ=0.000000D+00 E= 4.883550D-01
MO Center= -2.1D-01, -5.3D-02, -4.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.253693 5 C px 51 0.821158 4 C s
9 0.816815 1 C pz 81 0.816225 6 C s
96 -0.808708 7 C s 53 -0.664535 4 C py
82 -0.624014 6 C px 156 -0.592261 11 O s
36 -0.503035 3 C s 5 -0.404829 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.966958D-01
MO Center= 4.6D-01, -2.4D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.884587 7 C py 37 0.750748 3 C px
52 0.740720 4 C px 23 0.613932 2 C py
173 -0.483551 12 N py 7 0.477468 1 C px
113 0.441949 8 N py 114 0.382635 8 N pz
126 0.347081 9 O s 3 -0.340000 1 C px
Vector 83 Occ=0.000000D+00 E= 5.049691D-01
MO Center= 1.8D-01, 3.5D-01, -2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.109047 3 C py 23 0.797054 2 C py
82 -0.571878 6 C px 97 -0.547579 7 C px
53 -0.534338 4 C py 84 0.531659 6 C pz
51 0.518832 4 C s 8 -0.483778 1 C py
173 0.480282 12 N py 80 -0.468685 6 C pz
center of mass
--------------
x = 0.03078483 y = 0.02077892 z = -0.00413384
moments of inertia (a.u.)
------------------
3197.307600175096 -17.010578195048 29.913781137330
-17.010578195048 1920.423555839003 -55.935407865983
29.913781137330 -55.935407865983 4895.715987385108
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.204462 -0.713667 -0.713667 2.631795
1 0 1 0 0.367561 -1.128305 -1.128305 2.624171
1 0 0 1 -0.144381 0.289305 0.289305 -0.722990
2 2 0 0 -52.153578 -516.957799 -516.957799 981.762019
2 1 1 0 4.152845 -6.189613 -6.189613 16.532072
2 1 0 1 -1.398633 7.918845 7.918845 -17.236324
2 0 2 0 -71.098081 -817.853084 -817.853084 1564.608086
2 0 1 1 -0.324111 -14.047260 -14.047260 27.770409
2 0 0 2 -58.968371 -58.699931 -58.699931 58.431490
Line search:
step= 1.00 grad=-1.0D-03 hess= 5.0D-04 energy= -754.981326 mode=accept
new step= 1.00 predicted energy= -754.981326
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29861548 -0.11429343 0.00420613
2 C 6.0000 -0.79141175 -0.00493195 -0.02259682
3 C 6.0000 -0.03847032 1.19732786 -0.00141192
4 C 6.0000 1.36052867 1.23961362 -0.06968877
5 C 6.0000 2.10255349 0.05242969 -0.12290936
6 C 6.0000 1.41564950 -1.17339158 -0.09053857
7 C 6.0000 0.02196457 -1.16435795 -0.04644108
8 N 7.0000 -0.59315815 -2.51846528 -0.01102031
9 O 8.0000 -1.36831324 -2.82939971 -0.92557720
10 O 8.0000 -0.23952453 -3.25391623 0.91997675
11 O 8.0000 3.46332175 0.01148159 -0.18412992
12 N 7.0000 -0.68071529 2.53973324 0.12156606
13 O 8.0000 -1.91365246 2.60041119 0.22905895
14 O 8.0000 0.07375952 3.52655313 0.12004066
15 H 1.0000 -2.76676389 0.73465192 -0.50737580
16 H 1.0000 -2.68080555 -0.11817598 1.04249718
17 H 1.0000 -2.61053745 -1.04825584 -0.48483610
18 H 1.0000 1.84489403 2.22058987 -0.06093717
19 H 1.0000 1.96714271 -2.11687336 -0.10386402
20 H 1.0000 3.79794995 0.93242215 -0.22056575
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 886.6479359181
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6317951032 2.6241713100 -0.7229899836
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 53.1
Time prior to 1st pass: 53.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9813258227 -1.64D+03 5.97D-06 1.72D-07 54.0
d= 0,ls=0.0,diis 2 -754.9813254357 3.87D-07 5.00D-06 3.85D-06 55.0
Total DFT energy = -754.981325435737
One electron energy = -2790.805120280930
Coulomb energy = 1245.039972899612
Exchange-Corr. energy = -95.864113972510
Nuclear repulsion energy = 886.647935918090
Numeric. integr. density = 101.999986915313
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911716D+00
MO Center= -2.3D+00, -1.1D-01, 4.2D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992561 1 C s
Vector 15 Occ=2.000000D+00 E=-1.138748D+00
MO Center= -6.9D-01, -2.8D+00, -7.3D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350944 8 N s 111 0.246024 8 N s
122 0.232544 9 O s 137 0.233063 10 O s
126 0.193246 9 O s 141 0.191267 10 O s
106 -0.163973 8 N s
Vector 16 Occ=2.000000D+00 E=-1.133673D+00
MO Center= -8.0D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351399 12 N s 171 0.236368 12 N s
182 0.234361 13 O s 197 0.231597 14 O s
186 0.197266 13 O s 201 0.187638 14 O s
166 -0.163274 12 N s
Vector 17 Occ=2.000000D+00 E=-1.008541D+00
MO Center= 3.2D+00, 1.6D-01, -1.8D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469690 11 O s 152 0.437517 11 O s
151 -0.201145 11 O s 62 0.158685 5 C s
Vector 18 Occ=2.000000D+00 E=-9.773507D-01
MO Center= -7.2D-01, -2.8D+00, -9.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316974 9 O s 137 -0.315472 10 O s
126 0.298047 9 O s 141 -0.293568 10 O s
110 -0.270919 8 N pz 108 -0.167456 8 N px
Vector 19 Occ=2.000000D+00 E=-9.714129D-01
MO Center= -8.2D-01, 2.9D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.320046 14 O s 186 -0.315955 13 O s
182 -0.313508 13 O s 197 0.312904 14 O s
168 0.293651 12 N px
Vector 20 Occ=2.000000D+00 E=-8.348752D-01
MO Center= 2.8D-01, -4.9D-02, -3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.209041 7 C s 32 0.195538 3 C s
17 0.194421 2 C s 77 0.150093 6 C s
Vector 21 Occ=2.000000D+00 E=-7.653110D-01
MO Center= 6.5D-02, 6.7D-02, -3.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.229873 3 C s 92 -0.218233 7 C s
169 -0.169675 12 N py 109 -0.167043 8 N py
36 0.151098 3 C s 47 0.150590 4 C s
Vector 22 Occ=2.000000D+00 E=-7.383272D-01
MO Center= 5.4D-01, -5.4D-02, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.224447 5 C s 17 -0.194198 2 C s
77 0.171884 6 C s 66 0.157221 5 C s
Vector 23 Occ=2.000000D+00 E=-6.855771D-01
MO Center= -7.8D-01, -2.3D-02, 1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.204538 1 C s 6 0.200870 1 C s
171 -0.169069 12 N s 111 -0.166218 8 N s
169 0.163512 12 N py 17 0.162507 2 C s
109 -0.156858 8 N py
Vector 24 Occ=2.000000D+00 E=-6.531650D-01
MO Center= 8.7D-01, 2.6D-01, -4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.243965 4 C s 51 0.220675 4 C s
77 -0.213251 6 C s 64 0.207478 5 C py
81 -0.179118 6 C s 171 -0.177763 12 N s
33 0.150073 3 C px
Vector 25 Occ=2.000000D+00 E=-6.269717D-01
MO Center= -5.4D-01, -1.2D-01, -2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248554 1 C s 2 0.229305 1 C s
18 -0.194362 2 C px 94 -0.167117 7 C py
34 0.160795 3 C py
Vector 26 Occ=2.000000D+00 E=-5.775360D-01
MO Center= 1.2D+00, -3.5D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.265013 11 O px 93 0.189993 7 C px
154 0.180692 11 O py 6 0.162209 1 C s
62 -0.159927 5 C s 81 0.156999 6 C s
221 0.151733 20 H s
Vector 27 Occ=2.000000D+00 E=-5.444748D-01
MO Center= -2.4D-01, 7.1D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318283 12 N s 186 -0.266220 13 O s
201 -0.260956 14 O s 167 0.202337 12 N s
111 -0.185958 8 N s 19 -0.181975 2 C py
141 0.172527 10 O s 197 -0.161666 14 O s
183 0.159906 13 O px 182 -0.157079 13 O s
Vector 28 Occ=2.000000D+00 E=-5.220206D-01
MO Center= 1.5D-01, -9.0D-01, -1.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.271867 10 O s 126 -0.262293 9 O s
111 0.252286 8 N s 186 -0.190579 13 O s
109 -0.172834 8 N py 63 -0.169847 5 C px
140 -0.167255 10 O pz 107 0.163863 8 N s
125 0.157559 9 O pz 137 -0.158091 10 O s
Vector 29 Occ=2.000000D+00 E=-5.008420D-01
MO Center= 4.4D-03, -9.9D-01, -5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.296981 8 N px 110 -0.176408 8 N pz
33 -0.175349 3 C px 64 0.171379 5 C py
48 0.167342 4 C px 138 0.163088 10 O px
112 0.156040 8 N px 125 -0.153649 9 O pz
Vector 30 Occ=2.000000D+00 E=-4.874094D-01
MO Center= 2.1D-01, 1.4D+00, 4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.307294 14 O s 169 0.297388 12 N py
198 -0.210675 14 O px 33 0.205311 3 C px
48 -0.188975 4 C px 197 -0.155437 14 O s
Vector 31 Occ=2.000000D+00 E=-4.867203D-01
MO Center= -7.1D-01, 2.5D+00, 1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.492230 12 N pz 174 0.256630 12 N pz
185 0.249419 13 O pz 200 0.247341 14 O pz
Vector 32 Occ=2.000000D+00 E=-4.767587D-01
MO Center= -9.2D-03, -7.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.281846 8 N py 126 0.219928 9 O s
49 -0.182620 4 C py 19 0.181014 2 C py
94 -0.181834 7 C py 123 -0.165124 9 O px
Vector 33 Occ=2.000000D+00 E=-4.675394D-01
MO Center= -3.6D-01, -2.2D+00, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.356845 10 O s 110 -0.320533 8 N pz
126 -0.267370 9 O s 139 -0.227644 10 O py
123 0.206925 9 O px 140 0.193420 10 O pz
137 0.174004 10 O s
Vector 34 Occ=2.000000D+00 E=-4.652154D-01
MO Center= 4.2D-03, 1.1D-01, 1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.231723 13 O px 186 0.231100 13 O s
168 0.228194 12 N px 79 0.167454 6 C py
219 -0.163430 19 H s 81 -0.160434 6 C s
78 -0.157147 6 C px 51 -0.150621 4 C s
Vector 35 Occ=2.000000D+00 E=-4.497641D-01
MO Center= -2.6D-01, 1.4D+00, 6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.249991 12 N px 183 -0.245314 13 O px
199 -0.233561 14 O py 201 -0.227480 14 O s
186 0.216892 13 O s 21 0.176000 2 C s
Vector 36 Occ=2.000000D+00 E=-4.365645D-01
MO Center= 2.2D-01, -1.0D+00, -6.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.245853 8 N px 78 0.224904 6 C px
93 -0.219383 7 C px 153 0.194674 11 O px
125 -0.178031 9 O pz 19 -0.175798 2 C py
63 -0.166197 5 C px 64 -0.160177 5 C py
140 -0.152861 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.025116D-01
MO Center= 5.9D-01, -2.9D-02, -2.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.250779 5 C pz 155 0.247999 11 O pz
5 0.201434 1 C pz 20 0.176979 2 C pz
159 0.160662 11 O pz 80 0.159022 6 C pz
95 0.150388 7 C pz
Vector 38 Occ=2.000000D+00 E=-3.913813D-01
MO Center= 1.0D+00, 1.1D-02, -9.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.222471 6 C py 154 -0.218044 11 O py
49 0.190669 4 C py 4 0.189607 1 C py
217 0.162584 18 H s 153 0.156859 11 O px
64 -0.153350 5 C py 219 -0.153270 19 H s
Vector 39 Occ=2.000000D+00 E=-3.825174D-01
MO Center= -2.4D-01, -6.4D-02, 6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.328567 1 C pz 155 -0.285992 11 O pz
65 -0.221897 5 C pz 159 -0.192266 11 O pz
213 0.190642 16 H s 9 0.165136 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.660535D-01
MO Center= -4.2D-01, 3.7D-02, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344033 2 C px 3 0.327377 1 C px
78 -0.195110 6 C px 7 0.188184 1 C px
49 -0.161473 4 C py 93 0.161834 7 C px
51 0.155824 4 C s
Vector 41 Occ=2.000000D+00 E=-3.528703D-01
MO Center= 1.5D+00, -2.6D-02, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.303589 11 O py 64 -0.215516 5 C py
79 0.208323 6 C py 49 0.200050 4 C py
153 -0.193811 11 O px 158 0.186296 11 O py
51 -0.184592 4 C s 156 -0.176892 11 O s
220 -0.150406 19 H s
Vector 42 Occ=2.000000D+00 E=-3.510759D-01
MO Center= -8.3D-01, 4.9D-02, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.341541 1 C py 154 0.203929 11 O py
33 0.195469 3 C px 215 -0.190188 17 H s
48 -0.179230 4 C px 211 0.174258 15 H s
8 0.169575 1 C py 216 -0.163943 17 H s
Vector 43 Occ=2.000000D+00 E=-3.234712D-01
MO Center= 5.2D-01, -1.7D-01, 2.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348327 11 O pz 159 0.251771 11 O pz
95 -0.235010 7 C pz 35 -0.200377 3 C pz
5 0.196258 1 C pz 20 -0.170308 2 C pz
99 -0.155212 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.870475D-01
MO Center= -4.8D-01, -1.7D+00, 9.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.389631 10 O px 142 0.266792 10 O px
125 0.254605 9 O pz 123 -0.238714 9 O px
129 0.184747 9 O pz 185 0.180352 13 O pz
35 -0.168365 3 C pz 127 -0.157386 9 O px
Vector 45 Occ=2.000000D+00 E=-2.842615D-01
MO Center= -7.2D-01, -5.1D-02, 2.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.337612 13 O pz 123 0.262921 9 O px
200 -0.237413 14 O pz 189 0.235090 13 O pz
140 0.209509 10 O pz 127 0.182523 9 O px
204 -0.168294 14 O pz 124 -0.163900 9 O py
95 0.152909 7 C pz
Vector 46 Occ=2.000000D+00 E=-2.796412D-01
MO Center= -3.0D-01, 1.5D+00, 9.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.418354 14 O pz 204 0.291688 14 O pz
185 -0.279533 13 O pz 35 -0.195749 3 C pz
189 -0.195866 13 O pz 50 -0.157972 4 C pz
Vector 47 Occ=2.000000D+00 E=-2.709613D-01
MO Center= -6.7D-01, 2.0D-01, 2.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294595 9 O py 199 -0.273029 14 O py
139 0.263838 10 O py 184 -0.244330 13 O py
198 0.220095 14 O px 36 -0.210382 3 C s
128 0.207720 9 O py 143 0.188400 10 O py
203 -0.187111 14 O py 188 -0.169773 13 O py
Vector 48 Occ=2.000000D+00 E=-2.601912D-01
MO Center= -6.3D-01, -4.5D-02, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.326785 9 O py 199 0.283680 14 O py
139 0.255586 10 O py 128 0.232477 9 O py
198 -0.222233 14 O px 203 0.198921 14 O py
184 0.191156 13 O py 143 0.186081 10 O py
94 0.178180 7 C py 34 0.168779 3 C py
Vector 49 Occ=2.000000D+00 E=-2.459335D-01
MO Center= -7.7D-01, 8.5D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.413468 13 O py 198 0.295287 14 O px
188 0.281769 13 O py 202 0.202749 14 O px
139 0.176039 10 O py 138 0.171978 10 O px
124 -0.168505 9 O py 125 0.152395 9 O pz
Vector 50 Occ=2.000000D+00 E=-2.431864D-01
MO Center= -4.1D-01, -3.1D-01, 9.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.304908 13 O py 124 0.245008 9 O py
198 0.244652 14 O px 139 -0.217482 10 O py
188 0.206610 13 O py 80 0.200688 6 C pz
138 -0.190074 10 O px 140 -0.175762 10 O pz
202 0.170631 14 O px 125 -0.167008 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.293018D-01
MO Center= 9.2D-01, -6.9D-03, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.330373 11 O pz 20 0.295144 2 C pz
159 0.260705 11 O pz 50 -0.246236 4 C pz
65 -0.239396 5 C pz 24 0.209573 2 C pz
54 -0.191859 4 C pz 80 -0.155719 6 C pz
95 0.154895 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.305534D-01
MO Center= -2.7D-01, 1.6D+00, 7.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.387584 12 N pz 185 -0.327895 13 O pz
200 -0.310001 14 O pz 174 0.280906 12 N pz
189 -0.275237 13 O pz 204 -0.266702 14 O pz
54 -0.227459 4 C pz 80 0.228160 6 C pz
84 0.224606 6 C pz 50 -0.208937 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.218646D-01
MO Center= -6.6D-01, -2.1D+00, 1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.368236 8 N px 123 -0.280500 9 O px
138 -0.272108 10 O px 110 -0.263551 8 N pz
127 -0.243611 9 O px 142 -0.237577 10 O px
112 0.235128 8 N px 114 -0.228865 8 N pz
81 -0.207599 6 C s 125 0.205056 9 O pz
Vector 54 Occ=0.000000D+00 E=-6.075200D-02
MO Center= 3.9D-01, -3.7D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.406921 7 C pz 95 0.399378 7 C pz
54 0.349973 4 C pz 24 -0.295636 2 C pz
50 0.280794 4 C pz 20 -0.274482 2 C pz
65 -0.269284 5 C pz 69 -0.265418 5 C pz
112 0.169594 8 N px 108 0.166818 8 N px
Vector 55 Occ=0.000000D+00 E=-4.769525D-02
MO Center= 4.2D-01, 7.0D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.384160 3 C pz 84 0.366219 6 C pz
35 0.358119 3 C pz 170 -0.342840 12 N pz
69 -0.331330 5 C pz 65 -0.318463 5 C pz
80 0.281671 6 C pz 174 -0.272001 12 N pz
24 -0.231611 2 C pz 20 -0.216676 2 C pz
Vector 56 Occ=0.000000D+00 E= 9.718011D-03
MO Center= 3.5D+00, 1.1D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.280021 20 H s 156 -0.950273 11 O s
53 -0.570700 4 C py 218 0.494904 18 H s
158 -0.435110 11 O py 66 -0.359719 5 C s
154 -0.305073 11 O py 67 0.286292 5 C px
68 -0.237517 5 C py 221 0.179707 20 H s
Vector 57 Occ=0.000000D+00 E= 2.737317D-02
MO Center= 4.1D-01, -4.7D-02, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.839467 8 N s 171 0.755919 12 N s
96 -0.703012 7 C s 220 0.636124 19 H s
218 0.585135 18 H s 6 0.538323 1 C s
66 -0.533277 5 C s 36 -0.488955 3 C s
156 0.335228 11 O s 53 -0.299322 4 C py
Vector 58 Occ=0.000000D+00 E= 7.067660D-02
MO Center= 4.5D-01, 8.7D-02, -2.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.605313 16 H s 54 -0.458779 4 C pz
69 0.459046 5 C pz 84 -0.422100 6 C pz
39 0.389808 3 C pz 65 0.358488 5 C pz
9 -0.348923 1 C pz 99 0.316878 7 C pz
50 -0.296108 4 C pz 35 0.290247 3 C pz
Vector 59 Occ=0.000000D+00 E= 8.363572D-02
MO Center= 6.3D-01, -1.0D-01, -7.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.078663 19 H s 171 -0.836585 12 N s
218 -0.733909 18 H s 111 0.665128 8 N s
83 0.644599 6 C py 81 -0.513328 6 C s
51 0.500564 4 C s 212 -0.460417 15 H s
156 -0.358665 11 O s 38 0.354368 3 C py
Vector 60 Occ=0.000000D+00 E= 9.091386D-02
MO Center= -1.5D-01, -3.6D-02, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.309702 1 C s 220 -0.967510 19 H s
214 -0.904380 16 H s 218 -0.892687 18 H s
53 0.596988 4 C py 82 0.574487 6 C px
212 -0.520922 15 H s 38 -0.515725 3 C py
83 -0.495944 6 C py 97 0.488346 7 C px
Vector 61 Occ=0.000000D+00 E= 1.085058D-01
MO Center= -1.2D+00, -1.7D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.632293 1 C s 214 -1.068070 16 H s
111 -0.933447 8 N s 212 -0.910034 15 H s
218 0.648242 18 H s 220 0.520291 19 H s
171 -0.446546 12 N s 216 -0.430187 17 H s
7 -0.405245 1 C px 21 -0.396753 2 C s
Vector 62 Occ=0.000000D+00 E= 1.313672D-01
MO Center= -1.7D+00, -4.5D-02, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.218201 17 H s 212 -1.087587 15 H s
8 0.991566 1 C py 96 0.973852 7 C s
36 -0.757022 3 C s 171 0.602398 12 N s
82 0.495081 6 C px 6 -0.449522 1 C s
111 -0.411404 8 N s 214 0.369778 16 H s
Vector 63 Occ=0.000000D+00 E= 1.481533D-01
MO Center= 4.6D-01, -5.3D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -1.209292 19 H s 111 1.174181 8 N s
51 -0.978567 4 C s 81 0.940320 6 C s
218 0.940499 18 H s 83 -0.843772 6 C py
171 -0.706109 12 N s 98 0.699763 7 C py
216 0.632784 17 H s 96 -0.616800 7 C s
Vector 64 Occ=0.000000D+00 E= 1.560675D-01
MO Center= -1.8D+00, 1.1D-01, 7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.218573 16 H s 9 1.131610 1 C pz
216 0.909307 17 H s 212 0.884406 15 H s
6 -0.670417 1 C s 171 0.654317 12 N s
51 0.514563 4 C s 218 -0.513738 18 H s
24 -0.397154 2 C pz 186 -0.387045 13 O s
Vector 65 Occ=0.000000D+00 E= 1.663039D-01
MO Center= 1.2D+00, 7.1D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.223096 2 C px 67 1.187885 5 C px
218 0.990034 18 H s 98 -0.787010 7 C py
38 0.736537 3 C py 7 0.717802 1 C px
6 0.704990 1 C s 53 -0.685055 4 C py
83 0.678784 6 C py 156 -0.650855 11 O s
Vector 66 Occ=0.000000D+00 E= 1.679460D-01
MO Center= -4.2D-01, -3.4D-02, -9.5D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.885105 2 C s 66 1.681514 5 C s
7 -1.072580 1 C px 96 -0.992820 7 C s
36 -0.783247 3 C s 82 -0.770199 6 C px
81 -0.727846 6 C s 6 -0.638419 1 C s
22 -0.523217 2 C px 171 0.479471 12 N s
Vector 67 Occ=0.000000D+00 E= 1.991015D-01
MO Center= -5.3D-01, -1.1D+00, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.070852 1 C s 82 -1.001894 6 C px
113 -0.965209 8 N py 22 0.851915 2 C px
97 -0.811421 7 C px 68 -0.776331 5 C py
21 -0.758285 2 C s 98 -0.749338 7 C py
51 0.671954 4 C s 141 -0.629906 10 O s
Vector 68 Occ=0.000000D+00 E= 2.167301D-01
MO Center= -1.1D+00, 1.4D+00, -1.9D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.886273 12 N py 171 0.850288 12 N s
51 0.841033 4 C s 37 -0.779837 3 C px
186 -0.777802 13 O s 6 0.763416 1 C s
212 -0.626456 15 H s 187 -0.617052 13 O px
201 -0.604171 14 O s 66 -0.586956 5 C s
Vector 69 Occ=0.000000D+00 E= 2.340845D-01
MO Center= 2.7D-01, -5.6D-02, -6.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.044144 5 C s 22 1.621493 2 C px
6 1.467853 1 C s 7 1.284522 1 C px
83 -1.248123 6 C py 36 -1.115625 3 C s
21 -1.069993 2 C s 96 -1.048439 7 C s
67 -1.021604 5 C px 37 -0.916338 3 C px
Vector 70 Occ=0.000000D+00 E= 2.418987D-01
MO Center= 3.9D-01, 3.1D-01, -7.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.839385 3 C s 96 -1.454141 7 C s
52 1.240828 4 C px 81 1.178327 6 C s
82 -0.948600 6 C px 97 -0.819507 7 C px
51 -0.768738 4 C s 218 -0.720449 18 H s
37 0.697472 3 C px 66 -0.689722 5 C s
Vector 71 Occ=0.000000D+00 E= 2.589353D-01
MO Center= -4.1D-02, 4.6D-01, 7.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.769592 7 C s 66 -1.267951 5 C s
82 1.129327 6 C px 36 -0.821061 3 C s
172 0.755068 12 N px 23 0.732175 2 C py
38 0.719394 3 C py 22 0.660878 2 C px
201 -0.642665 14 O s 186 0.598787 13 O s
Vector 72 Occ=0.000000D+00 E= 2.817481D-01
MO Center= -3.0D-01, -1.4D+00, -3.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.494942 3 C s 114 1.234543 8 N pz
126 0.996642 9 O s 141 -0.909351 10 O s
52 0.871878 4 C px 66 -0.839180 5 C s
23 -0.795779 2 C py 81 -0.792215 6 C s
21 0.664150 2 C s 112 0.667104 8 N px
Vector 73 Occ=0.000000D+00 E= 3.337650D-01
MO Center= 5.2D-01, -6.1D-01, -4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.721517 6 C s 97 -1.932957 7 C px
23 1.530980 2 C py 36 -1.334432 3 C s
68 1.332093 5 C py 51 -1.184195 4 C s
114 0.866344 8 N pz 141 -0.766200 10 O s
37 0.749209 3 C px 83 0.752648 6 C py
Vector 74 Occ=0.000000D+00 E= 3.718287D-01
MO Center= -1.0D-02, 1.2D-01, -1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.173362 4 C s 81 2.961061 6 C s
67 2.944826 5 C px 96 -2.889046 7 C s
66 -2.773039 5 C s 22 2.726511 2 C px
36 -2.594081 3 C s 53 -2.437363 4 C py
37 -2.190064 3 C px 83 1.932659 6 C py
Vector 75 Occ=0.000000D+00 E= 3.804175D-01
MO Center= -9.0D-02, 4.2D-01, -1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.747693 2 C s 22 2.900825 2 C px
38 2.847889 3 C py 98 -2.261329 7 C py
66 -2.171058 5 C s 172 -1.489819 12 N px
37 1.441529 3 C px 6 1.297336 1 C s
36 -1.217765 3 C s 53 -1.137786 4 C py
Vector 76 Occ=0.000000D+00 E= 3.828629D-01
MO Center= 7.4D-01, -5.2D-02, -8.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.448775 2 C py 52 2.912943 4 C px
37 2.877733 3 C px 97 -2.737793 7 C px
68 -2.625898 5 C py 82 -2.632553 6 C px
83 -1.711720 6 C py 98 1.532118 7 C py
38 1.433130 3 C py 53 -1.381686 4 C py
Vector 77 Occ=0.000000D+00 E= 4.373688D-01
MO Center= 2.7D-01, -4.2D-02, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.467392 7 C s 20 -0.424058 2 C pz
50 -0.410217 4 C pz 95 -0.403340 7 C pz
35 -0.387740 3 C pz 80 -0.375687 6 C pz
99 0.355431 7 C pz 51 -0.330466 4 C s
65 -0.328453 5 C pz 9 0.325638 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.458835D-01
MO Center= -8.7D-01, 5.1D-02, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.313939 7 C s 36 -1.146905 3 C s
38 -0.967097 3 C py 113 -0.870483 8 N py
98 -0.838739 7 C py 173 -0.820011 12 N py
37 0.744354 3 C px 8 -0.686427 1 C py
97 -0.687621 7 C px 23 0.509818 2 C py
Vector 79 Occ=0.000000D+00 E= 4.487531D-01
MO Center= 3.2D-01, 1.2D-01, -7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.119853 2 C s 98 -0.731813 7 C py
22 0.708456 2 C px 36 0.617814 3 C s
66 0.577765 5 C s 96 0.575755 7 C s
173 0.556539 12 N py 38 0.529967 3 C py
92 -0.498908 7 C s 32 -0.490873 3 C s
Vector 80 Occ=0.000000D+00 E= 4.726138D-01
MO Center= 6.5D-01, -2.3D-02, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.087582 5 C px 81 1.478061 6 C s
51 1.399015 4 C s 36 -1.347688 3 C s
156 -1.044818 11 O s 96 -0.988566 7 C s
83 0.908311 6 C py 53 -0.798362 4 C py
82 -0.753649 6 C px 52 -0.578400 4 C px
Vector 81 Occ=0.000000D+00 E= 4.883591D-01
MO Center= -2.1D-01, -5.3D-02, -4.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.253547 5 C px 51 0.820955 4 C s
9 0.816779 1 C pz 81 0.816034 6 C s
96 -0.808574 7 C s 53 -0.664466 4 C py
82 -0.623918 6 C px 156 -0.592198 11 O s
36 -0.502801 3 C s 5 -0.404819 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.966956D-01
MO Center= 4.6D-01, -2.4D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.884501 7 C py 37 0.750679 3 C px
52 0.740744 4 C px 23 0.613875 2 C py
173 -0.483523 12 N py 7 0.477534 1 C px
113 0.441894 8 N py 114 0.382627 8 N pz
126 0.347080 9 O s 3 -0.340049 1 C px
Vector 83 Occ=0.000000D+00 E= 5.049679D-01
MO Center= 1.8D-01, 3.5D-01, -2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.108727 3 C py 23 0.796783 2 C py
82 -0.571814 6 C px 97 -0.547430 7 C px
53 -0.534186 4 C py 84 0.531733 6 C pz
51 0.518804 4 C s 8 -0.483588 1 C py
173 0.480183 12 N py 80 -0.468734 6 C pz
center of mass
--------------
x = 0.03078483 y = 0.02077892 z = -0.00413384
moments of inertia (a.u.)
------------------
3197.307600175096 -17.010578195048 29.913781137330
-17.010578195048 1920.423555839003 -55.935407865983
29.913781137330 -55.935407865983 4895.715987385108
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.203755 -0.714020 -0.714020 2.631795
1 0 1 0 0.367434 -1.128369 -1.128369 2.624171
1 0 0 1 -0.144699 0.289145 0.289145 -0.722990
2 2 0 0 -52.151863 -516.956941 -516.956941 981.762019
2 1 1 0 4.153190 -6.189441 -6.189441 16.532072
2 1 0 1 -1.398240 7.919042 7.919042 -17.236324
2 0 2 0 -71.099313 -817.853700 -817.853700 1564.608086
2 0 1 1 -0.322025 -14.046217 -14.046217 27.770409
2 0 0 2 -58.968454 -58.699972 -58.699972 58.431490
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.343753 -0.215983 0.007948 0.000134 0.001155 0.001452
2 C -1.495551 -0.009320 -0.042702 -0.000128 -0.000329 0.000457
3 C -0.072698 2.262622 -0.002668 0.000395 0.000429 -0.000917
4 C 2.571026 2.342530 -0.131693 -0.002996 0.001165 -0.000435
5 C 3.973250 0.099078 -0.232265 0.002254 0.001121 0.000324
6 C 2.675190 -2.217389 -0.171093 -0.001124 -0.001495 -0.001178
7 C 0.041507 -2.200317 -0.087761 0.000320 0.000110 0.001288
8 N -1.120906 -4.759209 -0.020825 -0.001368 0.000973 0.000635
9 O -2.585737 -5.346790 -1.749087 0.000816 -0.000404 -0.000292
10 O -0.452636 -6.149010 1.738504 0.000088 0.000096 0.000480
11 O 6.544729 0.021697 -0.347955 0.000864 -0.001484 0.000668
12 N -1.286365 4.799400 0.229727 -0.000538 0.001191 0.000784
13 O -3.616279 4.914065 0.432859 -0.000918 -0.002116 -0.001324
14 O 0.139385 6.664219 0.226844 0.002248 -0.000340 0.000467
15 H -5.228426 1.388291 -0.958801 -0.000065 0.000642 -0.000358
16 H -5.065988 -0.223320 1.970034 -0.000546 -0.001178 0.000740
17 H -4.933200 -1.980916 -0.916207 0.000143 -0.000419 -0.001436
18 H 3.486344 4.196306 -0.115155 0.000426 0.000524 -0.000085
19 H 3.717361 -4.000311 -0.196275 0.000194 -0.000403 -0.000963
20 H 7.177085 1.762022 -0.416809 -0.000199 0.000761 -0.000306
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -754.98132544 -5.0D-04 0.00172 0.00053 0.01771 0.06614 60.1
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 1.51140 0.00033
2 Stretch 1 15 1.09617 0.00069
3 Stretch 1 16 1.10641 0.00089
4 Stretch 1 17 1.09943 0.00096
5 Stretch 2 3 1.41873 0.00020
6 Stretch 2 7 1.41648 -0.00010
7 Stretch 3 4 1.40130 -0.00070
8 Stretch 3 12 1.49320 -0.00148
9 Stretch 4 5 1.40101 0.00168
10 Stretch 4 18 1.09408 0.00066
11 Stretch 5 6 1.40553 0.00162
12 Stretch 5 11 1.36276 0.00067
13 Stretch 6 7 1.39441 0.00023
14 Stretch 6 19 1.09292 0.00046
15 Stretch 7 8 1.48770 -0.00040
16 Stretch 8 9 1.23853 -0.00019
17 Stretch 8 10 1.23802 0.00033
18 Stretch 11 20 0.98053 0.00066
19 Stretch 12 13 1.23910 0.00070
20 Stretch 12 14 1.24219 0.00109
21 Bend 1 2 3 126.17775 -0.00006
22 Bend 1 2 7 120.91057 -0.00026
23 Bend 2 1 15 111.19696 -0.00018
24 Bend 2 1 16 111.18436 0.00050
25 Bend 2 1 17 109.66400 -0.00052
26 Bend 2 3 4 123.68913 0.00066
27 Bend 2 3 12 122.33047 -0.00039
28 Bend 2 7 6 125.43360 0.00035
29 Bend 2 7 8 120.47744 -0.00040
30 Bend 3 2 7 112.90080 0.00033
31 Bend 3 4 5 120.33429 -0.00009
32 Bend 3 4 18 117.94708 0.00013
33 Bend 3 12 13 118.62935 -0.00103
34 Bend 3 12 14 116.92664 -0.00069
35 Bend 4 3 12 113.97197 -0.00026
36 Bend 4 5 6 118.64066 -0.00086
37 Bend 4 5 11 123.78159 0.00069
38 Bend 5 4 18 121.70894 -0.00004
39 Bend 5 6 7 118.91672 -0.00038
40 Bend 5 6 19 120.39774 0.00019
41 Bend 5 11 20 108.31386 -0.00043
42 Bend 6 5 11 117.56978 0.00017
43 Bend 6 7 8 114.08644 0.00004
44 Bend 7 6 19 120.68510 0.00019
45 Bend 7 8 9 118.01520 0.00022
46 Bend 7 8 10 116.13630 -0.00029
47 Bend 9 8 10 125.79818 0.00006
48 Bend 13 12 14 124.44088 0.00172
49 Bend 15 1 16 107.04717 0.00019
50 Bend 15 1 17 109.21687 0.00001
51 Bend 16 1 17 108.44809 0.00003
52 Torsion 1 2 3 4 -177.95599 -0.00003
53 Torsion 1 2 3 12 3.16513 -0.00007
54 Torsion 1 2 7 6 179.06894 -0.00019
55 Torsion 1 2 7 8 -1.54440 -0.00023
56 Torsion 2 3 4 5 -2.00467 0.00013
57 Torsion 2 3 4 18 179.10870 0.00004
58 Torsion 2 3 12 13 1.11771 -0.00067
59 Torsion 2 3 12 14 -179.49634 -0.00035
60 Torsion 2 7 6 5 -0.40124 0.00034
61 Torsion 2 7 6 19 179.84257 0.00027
62 Torsion 2 7 8 9 60.06273 0.00053
63 Torsion 2 7 8 10 -122.36620 0.00015
64 Torsion 3 2 1 15 32.30258 -0.00008
65 Torsion 3 2 1 16 -86.87527 -0.00053
66 Torsion 3 2 1 17 153.19816 -0.00054
67 Torsion 3 2 7 6 -2.05937 -0.00019
68 Torsion 3 2 7 8 177.32729 -0.00023
69 Torsion 3 4 5 6 -0.73246 0.00002
70 Torsion 3 4 5 11 -179.67949 -0.00002
71 Torsion 4 3 2 7 3.24331 -0.00002
72 Torsion 4 3 12 13 -177.86141 -0.00071
73 Torsion 4 3 12 14 1.52454 -0.00040
74 Torsion 4 5 6 7 1.86157 -0.00025
75 Torsion 4 5 6 19 -178.38152 -0.00018
76 Torsion 4 5 11 20 -2.28992 -0.00012
77 Torsion 5 4 3 12 176.95859 0.00017
78 Torsion 5 6 7 8 -179.82223 0.00038
79 Torsion 6 5 4 18 178.11143 0.00012
80 Torsion 6 5 11 20 178.75259 -0.00015
81 Torsion 6 7 8 9 -120.48467 0.00049
82 Torsion 6 7 8 10 57.08640 0.00011
83 Torsion 7 2 1 15 -148.98509 -0.00008
84 Torsion 7 2 1 16 91.83705 -0.00053
85 Torsion 7 2 1 17 -28.08951 -0.00054
86 Torsion 7 2 3 12 -175.63556 -0.00006
87 Torsion 7 6 5 11 -179.12572 -0.00020
88 Torsion 8 7 6 19 0.42158 0.00031
89 Torsion 11 5 4 18 -0.83560 0.00007
90 Torsion 11 5 6 19 0.63118 -0.00014
91 Torsion 12 3 4 18 -1.92804 0.00008
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 57.8
Time prior to 1st pass: 57.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9811264788 -1.64D+03 3.05D-04 1.59D-03 58.7
d= 0,ls=0.0,diis 2 -754.9815039723 -3.77D-04 8.92D-05 8.91D-05 59.7
d= 0,ls=0.0,diis 3 -754.9814504579 5.35D-05 8.21D-05 5.84D-04 60.6
d= 0,ls=0.0,diis 4 -754.9815036701 -5.32D-05 3.19D-05 1.00D-04 61.6
d= 0,ls=0.0,diis 5 -754.9815127778 -9.11D-06 1.17D-05 1.33D-05 62.5
d= 0,ls=0.0,diis 6 -754.9815142155 -1.44D-06 3.17D-06 5.28D-07 63.5
d= 0,ls=0.0,diis 7 -754.9815142791 -6.36D-08 8.60D-07 3.53D-08 64.4
Total DFT energy = -754.981514279141
One electron energy = -2791.170052861889
Coulomb energy = 1245.224709839116
Exchange-Corr. energy = -95.871524681493
Nuclear repulsion energy = 886.835353425125
Numeric. integr. density = 101.999985710856
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911366D+00
MO Center= -2.3D+00, -1.1D-01, 2.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.139032D+00
MO Center= -6.9D-01, -2.8D+00, -1.5D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350915 8 N s 111 0.245099 8 N s
122 0.232651 9 O s 137 0.233241 10 O s
126 0.193204 9 O s 141 0.191391 10 O s
106 -0.163940 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134934D+00
MO Center= -8.0D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351324 12 N s 171 0.234678 12 N s
182 0.233433 13 O s 197 0.232808 14 O s
186 0.196157 13 O s 201 0.188788 14 O s
166 -0.163240 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009097D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469308 11 O s 152 0.437365 11 O s
151 -0.201095 11 O s 62 0.159006 5 C s
Vector 18 Occ=2.000000D+00 E=-9.777353D-01
MO Center= -7.2D-01, -2.8D+00, -1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316784 9 O s 137 -0.315544 10 O s
126 0.297916 9 O s 141 -0.293661 10 O s
110 -0.270445 8 N pz 108 -0.167674 8 N px
Vector 19 Occ=2.000000D+00 E=-9.715417D-01
MO Center= -8.3D-01, 2.9D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.318851 14 O s 186 -0.316331 13 O s
182 -0.314159 13 O s 197 0.312156 14 O s
168 0.293390 12 N px
Vector 20 Occ=2.000000D+00 E=-8.351412D-01
MO Center= 2.9D-01, -4.4D-02, -3.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.208083 7 C s 32 0.195940 3 C s
17 0.194459 2 C s 77 0.150241 6 C s
Vector 21 Occ=2.000000D+00 E=-7.650116D-01
MO Center= 7.2D-02, 6.4D-02, -5.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.229581 3 C s 92 -0.218455 7 C s
169 -0.169161 12 N py 109 -0.165772 8 N py
36 0.151086 3 C s 47 0.150151 4 C s
Vector 22 Occ=2.000000D+00 E=-7.386576D-01
MO Center= 5.3D-01, -5.3D-02, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.224220 5 C s 17 -0.195291 2 C s
77 0.170081 6 C s 66 0.156884 5 C s
Vector 23 Occ=2.000000D+00 E=-6.853528D-01
MO Center= -7.8D-01, -2.6D-02, 1.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.205138 1 C s 6 0.201089 1 C s
171 -0.168881 12 N s 111 -0.166003 8 N s
169 0.163297 12 N py 17 0.160882 2 C s
109 -0.156683 8 N py
Vector 24 Occ=2.000000D+00 E=-6.532469D-01
MO Center= 8.7D-01, 2.6D-01, -4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.243305 4 C s 51 0.219836 4 C s
77 -0.212910 6 C s 64 0.208086 5 C py
81 -0.179001 6 C s 171 -0.177541 12 N s
Vector 25 Occ=2.000000D+00 E=-6.271826D-01
MO Center= -5.4D-01, -1.2D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247430 1 C s 2 0.228461 1 C s
18 -0.194301 2 C px 94 -0.167997 7 C py
34 0.161083 3 C py
Vector 26 Occ=2.000000D+00 E=-5.778827D-01
MO Center= 1.2D+00, -3.5D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.265953 11 O px 93 0.189763 7 C px
154 0.181764 11 O py 6 0.161819 1 C s
62 -0.159153 5 C s 81 0.157832 6 C s
221 0.152500 20 H s
Vector 27 Occ=2.000000D+00 E=-5.442968D-01
MO Center= -2.5D-01, 6.9D-01, 4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317049 12 N s 186 -0.264984 13 O s
201 -0.260289 14 O s 167 0.201987 12 N s
111 -0.187395 8 N s 19 -0.182570 2 C py
141 0.174444 10 O s 197 -0.161344 14 O s
183 0.158693 13 O px 32 -0.156228 3 C s
Vector 28 Occ=2.000000D+00 E=-5.221748D-01
MO Center= 1.6D-01, -8.8D-01, -2.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.270448 10 O s 126 -0.260989 9 O s
111 0.250630 8 N s 186 -0.192365 13 O s
63 -0.171150 5 C px 109 -0.170990 8 N py
140 -0.165970 10 O pz 107 0.163247 8 N s
137 -0.157299 10 O s 153 0.157769 11 O px
Vector 29 Occ=2.000000D+00 E=-5.009383D-01
MO Center= 6.2D-03, -9.9D-01, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.296084 8 N px 110 -0.177160 8 N pz
33 -0.175023 3 C px 64 0.171901 5 C py
48 0.167460 4 C px 138 0.163140 10 O px
112 0.155703 8 N px 125 -0.154580 9 O pz
Vector 30 Occ=2.000000D+00 E=-4.873992D-01
MO Center= 1.5D-01, 1.4D+00, 2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.298173 14 O s 169 0.282981 12 N py
198 -0.199858 14 O px 33 0.198177 3 C px
48 -0.178716 4 C px 197 -0.151344 14 O s
Vector 31 Occ=2.000000D+00 E=-4.870883D-01
MO Center= -6.6D-01, 2.5D+00, 1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.477196 12 N pz 174 0.249755 12 N pz
185 0.243608 13 O pz 200 0.240555 14 O pz
Vector 32 Occ=2.000000D+00 E=-4.768888D-01
MO Center= -6.1D-03, -7.2D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.281580 8 N py 126 0.217626 9 O s
49 -0.182955 4 C py 94 -0.182404 7 C py
19 0.181032 2 C py 123 -0.162213 9 O px
Vector 33 Occ=2.000000D+00 E=-4.676782D-01
MO Center= -3.6D-01, -2.2D+00, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.353380 10 O s 110 -0.319917 8 N pz
126 -0.266022 9 O s 139 -0.228447 10 O py
123 0.209143 9 O px 140 0.187908 10 O pz
137 0.172355 10 O s 114 -0.150008 8 N pz
Vector 34 Occ=2.000000D+00 E=-4.652512D-01
MO Center= 6.6D-03, 2.9D-02, 2.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.227323 13 O s 183 -0.226103 13 O px
168 0.223089 12 N px 79 0.165873 6 C py
219 -0.163213 19 H s 81 -0.161483 6 C s
78 -0.158957 6 C px
Vector 35 Occ=2.000000D+00 E=-4.497426D-01
MO Center= -2.9D-01, 1.5D+00, 6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.252711 12 N px 183 -0.247964 13 O px
199 -0.237447 14 O py 201 -0.230000 14 O s
186 0.220892 13 O s 21 0.174453 2 C s
Vector 36 Occ=2.000000D+00 E=-4.370083D-01
MO Center= 2.1D-01, -1.0D+00, -6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.245716 8 N px 78 0.225117 6 C px
93 -0.219361 7 C px 153 0.193701 11 O px
125 -0.179404 9 O pz 19 -0.175617 2 C py
63 -0.165003 5 C px 64 -0.160332 5 C py
140 -0.153216 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.027958D-01
MO Center= 6.5D-01, -2.4D-02, -2.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.254313 5 C pz 155 0.251848 11 O pz
5 0.196289 1 C pz 20 0.175452 2 C pz
159 0.163146 11 O pz 80 0.160223 6 C pz
95 0.150008 7 C pz
Vector 38 Occ=2.000000D+00 E=-3.916810D-01
MO Center= 9.8D-01, 2.9D-03, -9.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.224368 6 C py 154 -0.213950 11 O py
4 0.192355 1 C py 49 0.192508 4 C py
217 0.163080 18 H s 64 -0.155678 5 C py
153 0.154981 11 O px 219 -0.154061 19 H s
Vector 39 Occ=2.000000D+00 E=-3.824535D-01
MO Center= -2.9D-01, -5.8D-02, 6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331078 1 C pz 155 -0.283057 11 O pz
65 -0.218496 5 C pz 213 0.191469 16 H s
159 -0.190397 11 O pz 9 0.166101 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.663301D-01
MO Center= -4.1D-01, 3.4D-02, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344711 2 C px 3 0.327768 1 C px
78 -0.195046 6 C px 7 0.188210 1 C px
49 -0.160949 4 C py 93 0.161718 7 C px
51 0.157005 4 C s
Vector 41 Occ=2.000000D+00 E=-3.529979D-01
MO Center= 7.4D-01, -3.8D-02, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.255112 11 O py 4 -0.202642 1 C py
79 0.203189 6 C py 64 -0.198222 5 C py
49 0.194083 4 C py 51 -0.173451 4 C s
153 -0.162378 11 O px 158 0.156715 11 O py
156 -0.150724 11 O s
Vector 42 Occ=2.000000D+00 E=-3.514441D-01
MO Center= -7.1D-02, 6.3D-02, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.304407 1 C py 154 0.264973 11 O py
48 -0.198632 4 C px 33 0.195389 3 C px
153 -0.176123 11 O px 215 -0.174257 17 H s
158 0.162277 11 O py 216 -0.151179 17 H s
Vector 43 Occ=2.000000D+00 E=-3.234644D-01
MO Center= 5.1D-01, -1.6D-01, 3.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347802 11 O pz 159 0.251487 11 O pz
95 -0.234415 7 C pz 35 -0.200777 3 C pz
5 0.198127 1 C pz 20 -0.169277 2 C pz
99 -0.154848 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.869679D-01
MO Center= -5.1D-01, -1.9D+00, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.396007 10 O px 142 0.270976 10 O px
125 0.260746 9 O pz 123 -0.252186 9 O px
129 0.189028 9 O pz 127 -0.166565 9 O px
35 -0.159950 3 C pz 140 -0.156919 10 O pz
185 0.155377 13 O pz
Vector 45 Occ=2.000000D+00 E=-2.842168D-01
MO Center= -6.5D-01, -3.5D-02, 1.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.333369 13 O pz 123 0.252278 9 O px
189 0.232063 13 O pz 200 -0.221072 14 O pz
140 0.206405 10 O pz 127 0.175744 9 O px
95 0.167202 7 C pz 124 -0.165052 9 O py
35 -0.159382 3 C pz 204 -0.157016 14 O pz
Vector 46 Occ=2.000000D+00 E=-2.795564D-01
MO Center= -3.6D-01, 1.6D+00, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.428300 14 O pz 185 -0.298670 13 O pz
204 0.298896 14 O pz 189 -0.208987 13 O pz
35 -0.186802 3 C pz
Vector 47 Occ=2.000000D+00 E=-2.711492D-01
MO Center= -6.7D-01, 3.0D-01, 1.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.289164 9 O py 199 -0.274959 14 O py
139 0.258075 10 O py 184 -0.247733 13 O py
198 0.225129 14 O px 36 -0.211396 3 C s
128 0.203773 9 O py 203 -0.188687 14 O py
143 0.184325 10 O py 188 -0.172295 13 O py
Vector 48 Occ=2.000000D+00 E=-2.602915D-01
MO Center= -6.4D-01, -1.5D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.330633 9 O py 199 0.275643 14 O py
139 0.260564 10 O py 128 0.235256 9 O py
198 -0.218755 14 O px 203 0.193641 14 O py
143 0.189658 10 O py 184 0.189004 13 O py
94 0.180850 7 C py 34 0.167076 3 C py
Vector 49 Occ=2.000000D+00 E=-2.456115D-01
MO Center= -6.1D-01, 4.1D-02, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.354326 13 O py 198 0.249537 14 O px
188 0.241725 13 O py 124 -0.211624 9 O py
139 0.207950 10 O py 138 0.201651 10 O px
125 0.177927 9 O pz 80 -0.170896 6 C pz
202 0.170885 14 O px 140 0.154908 10 O pz
Vector 50 Occ=2.000000D+00 E=-2.431530D-01
MO Center= -5.7D-01, 4.9D-01, 1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.370129 13 O py 198 0.292711 14 O px
188 0.251031 13 O py 124 0.213482 9 O py
202 0.203693 14 O px 139 -0.183109 10 O py
80 0.173858 6 C pz 138 -0.159026 10 O px
140 -0.153127 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.292941D-01
MO Center= 9.1D-01, 1.7D-03, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.330316 11 O pz 20 0.294523 2 C pz
159 0.260776 11 O pz 50 -0.245239 4 C pz
65 -0.239117 5 C pz 24 0.209154 2 C pz
54 -0.190927 4 C pz 80 -0.156252 6 C pz
95 0.154139 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.299483D-01
MO Center= -2.6D-01, 1.5D+00, 6.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.383587 12 N pz 185 -0.324575 13 O pz
200 -0.306826 14 O pz 174 0.278762 12 N pz
189 -0.272713 13 O pz 204 -0.264507 14 O pz
54 -0.229480 4 C pz 80 0.229746 6 C pz
84 0.226619 6 C pz 50 -0.210659 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.215450D-01
MO Center= -6.7D-01, -2.0D+00, 1.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.365395 8 N px 123 -0.278177 9 O px
138 -0.269474 10 O px 110 -0.263847 8 N pz
127 -0.241999 9 O px 142 -0.235509 10 O px
112 0.233467 8 N px 114 -0.229700 8 N pz
140 0.205179 10 O pz 81 -0.203951 6 C s
Vector 54 Occ=0.000000D+00 E=-6.042255D-02
MO Center= 3.9D-01, -3.7D-01, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.408148 7 C pz 95 0.399760 7 C pz
54 0.350390 4 C pz 24 -0.294522 2 C pz
50 0.280453 4 C pz 20 -0.272923 2 C pz
65 -0.267318 5 C pz 69 -0.264021 5 C pz
112 0.170108 8 N px 108 0.167430 8 N px
Vector 55 Occ=0.000000D+00 E=-4.750571D-02
MO Center= 4.2D-01, 7.0D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.383138 3 C pz 84 0.364423 6 C pz
35 0.357311 3 C pz 170 -0.343020 12 N pz
69 -0.332668 5 C pz 65 -0.319571 5 C pz
80 0.279804 6 C pz 174 -0.271916 12 N pz
24 -0.233644 2 C pz 20 -0.218651 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.004429D-02
MO Center= 3.5D+00, 1.1D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.282051 20 H s 156 -0.951677 11 O s
53 -0.572209 4 C py 218 0.493548 18 H s
158 -0.434462 11 O py 66 -0.362435 5 C s
154 -0.304263 11 O py 67 0.285749 5 C px
68 -0.240754 5 C py 221 0.179395 20 H s
Vector 57 Occ=0.000000D+00 E= 2.688751D-02
MO Center= 4.0D-01, -5.6D-02, -4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.843549 8 N s 171 0.755754 12 N s
96 -0.702455 7 C s 220 0.630017 19 H s
218 0.577816 18 H s 6 0.534974 1 C s
66 -0.529934 5 C s 36 -0.487674 3 C s
156 0.333272 11 O s 53 -0.295121 4 C py
Vector 58 Occ=0.000000D+00 E= 7.088951D-02
MO Center= 4.6D-01, 7.4D-02, -6.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.605229 16 H s 54 -0.458154 4 C pz
69 0.459102 5 C pz 84 -0.420400 6 C pz
39 0.386329 3 C pz 65 0.357838 5 C pz
9 -0.349166 1 C pz 99 0.316837 7 C pz
220 -0.305003 19 H s 50 -0.294735 4 C pz
Vector 59 Occ=0.000000D+00 E= 8.364440D-02
MO Center= 6.2D-01, -7.6D-02, -6.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.047931 19 H s 171 -0.827439 12 N s
218 -0.751368 18 H s 111 0.681384 8 N s
83 0.632155 6 C py 51 0.498466 4 C s
81 -0.495835 6 C s 212 -0.463260 15 H s
156 -0.362121 11 O s 38 0.347684 3 C py
Vector 60 Occ=0.000000D+00 E= 9.098616D-02
MO Center= -7.2D-02, -3.7D-02, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.273985 1 C s 220 -0.991330 19 H s
218 -0.906899 18 H s 214 -0.886432 16 H s
53 0.606433 4 C py 82 0.583092 6 C px
38 -0.523213 3 C py 83 -0.508816 6 C py
212 -0.503020 15 H s 97 0.491022 7 C px
Vector 61 Occ=0.000000D+00 E= 1.086267D-01
MO Center= -1.3D+00, -1.6D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.666461 1 C s 214 -1.086573 16 H s
212 -0.937184 15 H s 111 -0.914756 8 N s
218 0.629320 18 H s 220 0.523437 19 H s
171 -0.437482 12 N s 216 -0.423978 17 H s
7 -0.405259 1 C px 21 -0.394571 2 C s
Vector 62 Occ=0.000000D+00 E= 1.319500D-01
MO Center= -1.7D+00, -3.2D-02, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.217877 17 H s 212 -1.074106 15 H s
8 0.982448 1 C py 96 0.981695 7 C s
36 -0.775958 3 C s 171 0.613547 12 N s
82 0.483934 6 C px 6 -0.473404 1 C s
111 -0.412250 8 N s 51 0.389770 4 C s
Vector 63 Occ=0.000000D+00 E= 1.479035D-01
MO Center= 4.8D-01, -5.2D-01, -8.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -1.226821 19 H s 111 1.151100 8 N s
51 -0.985575 4 C s 218 0.954198 18 H s
81 0.940508 6 C s 83 -0.847938 6 C py
98 0.697625 7 C py 171 -0.683961 12 N s
216 0.646378 17 H s 96 -0.597284 7 C s
Vector 64 Occ=0.000000D+00 E= 1.559619D-01
MO Center= -1.8D+00, 1.0D-01, 6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.216613 16 H s 9 1.129908 1 C pz
216 0.905762 17 H s 212 0.893423 15 H s
6 -0.687953 1 C s 171 0.625419 12 N s
218 -0.526291 18 H s 51 0.519298 4 C s
24 -0.396683 2 C pz 5 0.383890 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.675248D-01
MO Center= 8.2D-01, 5.3D-01, -5.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.320730 2 C px 67 1.210332 5 C px
7 0.954004 1 C px 218 0.942042 18 H s
6 0.819668 1 C s 83 0.764761 6 C py
53 -0.751554 4 C py 98 -0.750697 7 C py
38 0.730722 3 C py 222 -0.592495 20 H s
Vector 66 Occ=0.000000D+00 E= 1.685105D-01
MO Center= -8.2D-03, 8.0D-02, -1.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.882406 2 C s 66 1.765530 5 C s
96 -1.058454 7 C s 7 -0.878639 1 C px
82 -0.823618 6 C px 36 -0.806507 3 C s
81 -0.663531 6 C s 171 0.492162 12 N s
6 -0.483660 1 C s 51 -0.465122 4 C s
Vector 67 Occ=0.000000D+00 E= 1.996362D-01
MO Center= -5.7D-01, -1.2D+00, -5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.108421 1 C s 82 -1.002988 6 C px
113 -0.966261 8 N py 22 0.845180 2 C px
97 -0.822137 7 C px 21 -0.782073 2 C s
68 -0.763356 5 C py 98 -0.733951 7 C py
51 0.686727 4 C s 111 0.636682 8 N s
Vector 68 Occ=0.000000D+00 E= 2.190120D-01
MO Center= -1.0D+00, 1.5D+00, 1.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.906913 12 N s 173 0.899076 12 N py
51 0.806752 4 C s 186 -0.807302 13 O s
37 -0.760537 3 C px 66 -0.659557 5 C s
6 0.653570 1 C s 187 -0.634259 13 O px
201 -0.629445 14 O s 212 -0.588631 15 H s
Vector 69 Occ=0.000000D+00 E= 2.344140D-01
MO Center= 2.6D-01, 2.3D-02, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.059285 5 C s 22 1.625153 2 C px
6 1.492265 1 C s 7 1.281947 1 C px
83 -1.252460 6 C py 36 -1.209230 3 C s
21 -1.078991 2 C s 37 -0.987902 3 C px
67 -0.987182 5 C px 96 -0.969076 7 C s
Vector 70 Occ=0.000000D+00 E= 2.421584D-01
MO Center= 3.8D-01, 3.0D-01, -7.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.796945 3 C s 96 -1.520440 7 C s
52 1.189006 4 C px 81 1.163035 6 C s
82 -0.984234 6 C px 97 -0.836637 7 C px
51 -0.740601 4 C s 218 -0.736773 18 H s
37 0.639431 3 C px 66 -0.584951 5 C s
Vector 71 Occ=0.000000D+00 E= 2.594184D-01
MO Center= -3.3D-02, 4.7D-01, 5.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.770607 7 C s 66 -1.270067 5 C s
82 1.135528 6 C px 36 -0.828156 3 C s
172 0.753812 12 N px 23 0.734808 2 C py
38 0.709188 3 C py 201 -0.654805 14 O s
22 0.646378 2 C px 186 0.591613 13 O s
Vector 72 Occ=0.000000D+00 E= 2.821910D-01
MO Center= -2.8D-01, -1.4D+00, -4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.483623 3 C s 114 1.231082 8 N pz
126 0.990122 9 O s 141 -0.914401 10 O s
52 0.886807 4 C px 66 -0.864370 5 C s
81 -0.818972 6 C s 23 -0.772498 2 C py
21 0.668794 2 C s 97 0.662246 7 C px
Vector 73 Occ=0.000000D+00 E= 3.346772D-01
MO Center= 5.2D-01, -6.2D-01, -5.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.739852 6 C s 97 -1.950406 7 C px
23 1.547531 2 C py 36 -1.326531 3 C s
68 1.324638 5 C py 51 -1.193749 4 C s
114 0.870790 8 N pz 141 -0.772806 10 O s
37 0.766652 3 C px 83 0.752768 6 C py
Vector 74 Occ=0.000000D+00 E= 3.720218D-01
MO Center= -4.2D-03, 1.0D-01, -1.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.201762 4 C s 67 2.956911 5 C px
81 2.959935 6 C s 96 -2.916993 7 C s
66 -2.823191 5 C s 22 2.762667 2 C px
36 -2.604049 3 C s 53 -2.392703 4 C py
37 -2.307031 3 C px 83 2.023450 6 C py
Vector 75 Occ=0.000000D+00 E= 3.809551D-01
MO Center= -1.1D-02, 3.3D-01, -2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.604162 2 C s 38 3.108269 3 C py
22 2.752279 2 C px 37 2.088109 3 C px
66 -2.089843 5 C s 23 1.914678 2 C py
98 -1.825012 7 C py 52 1.664421 4 C px
172 -1.619769 12 N px 53 -1.443553 4 C py
Vector 76 Occ=0.000000D+00 E= 3.829094D-01
MO Center= 6.5D-01, 6.1D-02, -6.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.056098 2 C py 97 -2.663526 7 C px
68 -2.594633 5 C py 82 -2.595698 6 C px
52 2.520812 4 C px 37 2.331003 3 C px
98 1.940745 7 C py 83 -1.831122 6 C py
53 -1.191988 4 C py 21 -1.023483 2 C s
Vector 77 Occ=0.000000D+00 E= 4.372892D-01
MO Center= 2.8D-01, -3.6D-02, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.441261 7 C s 20 0.424280 2 C pz
50 0.411270 4 C pz 95 0.404870 7 C pz
35 0.388469 3 C pz 80 0.376992 6 C pz
99 -0.355832 7 C pz 51 0.333897 4 C s
9 -0.328161 1 C pz 65 0.328957 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.460675D-01
MO Center= -8.7D-01, 8.6D-02, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.301767 7 C s 36 -1.161456 3 C s
38 -0.977147 3 C py 113 -0.865848 8 N py
173 -0.849150 12 N py 98 -0.827448 7 C py
37 0.773912 3 C px 97 -0.703294 7 C px
8 -0.687031 1 C py 23 0.526102 2 C py
Vector 79 Occ=0.000000D+00 E= 4.487662D-01
MO Center= 3.2D-01, 7.3D-02, -6.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.121982 2 C s 98 -0.759710 7 C py
22 0.714012 2 C px 96 0.610898 7 C s
66 0.580133 5 C s 36 0.575188 3 C s
173 0.534949 12 N py 92 -0.508481 7 C s
38 0.505163 3 C py 113 -0.493778 8 N py
Vector 80 Occ=0.000000D+00 E= 4.723548D-01
MO Center= 6.6D-01, -1.4D-02, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.094064 5 C px 81 1.484388 6 C s
51 1.390544 4 C s 36 -1.347990 3 C s
156 -1.049341 11 O s 96 -0.991748 7 C s
83 0.909544 6 C py 53 -0.800330 4 C py
82 -0.755817 6 C px 52 -0.571749 4 C px
Vector 81 Occ=0.000000D+00 E= 4.879823D-01
MO Center= -2.0D-01, -6.0D-02, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.257739 5 C px 51 0.822818 4 C s
9 0.817948 1 C pz 81 0.819616 6 C s
96 -0.813981 7 C s 53 -0.668496 4 C py
82 -0.618770 6 C px 156 -0.594578 11 O s
36 -0.503110 3 C s 5 -0.406746 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.964813D-01
MO Center= 4.5D-01, -2.5D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.875503 7 C py 37 0.744456 3 C px
52 0.737460 4 C px 23 0.601386 2 C py
173 -0.484011 12 N py 7 0.477636 1 C px
113 0.436926 8 N py 114 0.383166 8 N pz
51 -0.353994 4 C s 126 0.348460 9 O s
Vector 83 Occ=0.000000D+00 E= 5.050881D-01
MO Center= 2.0D-01, 3.3D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.059728 3 C py 23 0.757602 2 C py
82 -0.569984 6 C px 84 0.533997 6 C pz
97 -0.536121 7 C px 51 0.529227 4 C s
53 -0.518940 4 C py 80 -0.472872 6 C pz
173 0.466980 12 N py 8 -0.461187 1 C py
center of mass
--------------
x = 0.02937366 y = 0.01895811 z = -0.00693491
moments of inertia (a.u.)
------------------
3197.917102018295 -15.086666988524 29.822070256935
-15.086666988524 1919.748486169185 -57.961835120224
29.822070256935 -57.961835120224 4896.496191582380
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.212283 -0.643132 -0.643132 2.498548
1 0 1 0 0.365502 -1.046333 -1.046333 2.458167
1 0 0 1 -0.138996 0.421039 0.421039 -0.981075
2 2 0 0 -52.164577 -516.850012 -516.850012 981.535447
2 1 1 0 4.173349 -5.659180 -5.659180 15.491708
2 1 0 1 -1.365284 7.910423 7.910423 -17.186129
2 0 2 0 -71.097034 -818.106421 -818.106421 1565.115809
2 0 1 1 -0.343399 -14.531389 -14.531389 28.719379
2 0 0 2 -58.959019 -58.578643 -58.578643 58.198268
Line search:
step= 1.00 grad=-2.6D-04 hess= 7.0D-05 energy= -754.981514 mode=downhill
new step= 1.84 predicted energy= -754.981564
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29454226 -0.11103676 0.00182493
2 C 6.0000 -0.78860399 -0.00727636 -0.02499744
3 C 6.0000 -0.03469232 1.19163931 -0.00541438
4 C 6.0000 1.36424501 1.23612520 -0.07441775
5 C 6.0000 2.10291840 0.05086122 -0.12046273
6 C 6.0000 1.41818792 -1.17363738 -0.07896081
7 C 6.0000 0.02545159 -1.16588393 -0.04649709
8 N 7.0000 -0.59098299 -2.52532818 -0.02337272
9 O 8.0000 -1.37330916 -2.81694582 -0.93686605
10 O 8.0000 -0.24258969 -3.27193704 0.89909003
11 O 8.0000 3.46139257 0.01499740 -0.18104832
12 N 7.0000 -0.68498812 2.53517945 0.11922459
13 O 8.0000 -1.91312376 2.59456383 0.25599984
14 O 8.0000 0.05171325 3.52931397 0.09864430
15 H 1.0000 -2.75864671 0.73687717 -0.51259653
16 H 1.0000 -2.66814081 -0.08851467 1.04097814
17 H 1.0000 -2.61605045 -1.05234786 -0.46059152
18 H 1.0000 1.84181035 2.21918234 -0.06786536
19 H 1.0000 1.96881022 -2.11611529 -0.07929739
20 H 1.0000 3.79693703 0.93343635 -0.21792080
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 886.9961644546
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.3874300531 2.3171128438 -1.1968079478
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 64.6
Time prior to 1st pass: 64.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9812891276 -1.64D+03 2.56D-04 1.12D-03 65.5
d= 0,ls=0.0,diis 2 -754.9815561920 -2.67D-04 7.32D-05 6.11D-05 66.4
d= 0,ls=0.0,diis 3 -754.9815214863 3.47D-05 6.74D-05 3.80D-04 67.4
d= 0,ls=0.0,diis 4 -754.9815557365 -3.43D-05 2.69D-05 7.15D-05 68.3
d= 0,ls=0.0,diis 5 -754.9815622307 -6.49D-06 9.84D-06 9.35D-06 69.3
d= 0,ls=0.0,diis 6 -754.9815632460 -1.02D-06 2.69D-06 3.82D-07 70.2
d= 0,ls=0.0,diis 7 -754.9815632931 -4.70D-08 7.46D-07 2.51D-08 71.1
Total DFT energy = -754.981563293072
One electron energy = -2791.482700046961
Coulomb energy = 1245.382700334223
Exchange-Corr. energy = -95.877728034890
Nuclear repulsion energy = 886.996164454556
Numeric. integr. density = 101.999985141904
Total iterative time = 6.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911073D+00
MO Center= -2.3D+00, -1.1D-01, 1.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992557 1 C s
Vector 15 Occ=2.000000D+00 E=-1.139270D+00
MO Center= -6.9D-01, -2.8D+00, -2.1D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350890 8 N s 111 0.244314 8 N s
122 0.232737 9 O s 137 0.233388 10 O s
126 0.193155 9 O s 141 0.191493 10 O s
106 -0.163911 8 N s
Vector 16 Occ=2.000000D+00 E=-1.136011D+00
MO Center= -8.0D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351248 12 N s 171 0.233264 12 N s
197 0.233815 14 O s 182 0.232651 13 O s
186 0.195219 13 O s 201 0.189745 14 O s
166 -0.163209 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009569D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.468984 11 O s 152 0.437240 11 O s
151 -0.201054 11 O s 62 0.159274 5 C s
Vector 18 Occ=2.000000D+00 E=-9.780544D-01
MO Center= -7.3D-01, -2.8D+00, -2.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316628 9 O s 137 -0.315598 10 O s
126 0.297810 9 O s 141 -0.293735 10 O s
110 -0.270024 8 N pz 108 -0.167864 8 N px
Vector 19 Occ=2.000000D+00 E=-9.716411D-01
MO Center= -8.4D-01, 2.8D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -0.316627 13 O s 201 0.317827 14 O s
182 -0.314705 13 O s 197 0.311523 14 O s
168 0.293128 12 N px
Vector 20 Occ=2.000000D+00 E=-8.353703D-01
MO Center= 2.9D-01, -3.9D-02, -3.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.207281 7 C s 32 0.196270 3 C s
17 0.194488 2 C s 77 0.150360 6 C s
Vector 21 Occ=2.000000D+00 E=-7.647614D-01
MO Center= 7.7D-02, 6.1D-02, -7.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.229352 3 C s 92 -0.218605 7 C s
169 -0.168735 12 N py 109 -0.164669 8 N py
36 0.151081 3 C s
Vector 22 Occ=2.000000D+00 E=-7.389379D-01
MO Center= 5.3D-01, -5.2D-02, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.224016 5 C s 17 -0.196198 2 C s
77 0.168513 6 C s 66 0.156595 5 C s
47 0.150011 4 C s
Vector 23 Occ=2.000000D+00 E=-6.851656D-01
MO Center= -7.7D-01, -2.9D-02, 1.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.205663 1 C s 6 0.201295 1 C s
171 -0.168715 12 N s 111 -0.165794 8 N s
169 0.163096 12 N py 17 0.159498 2 C s
109 -0.156512 8 N py
Vector 24 Occ=2.000000D+00 E=-6.533175D-01
MO Center= 8.7D-01, 2.6D-01, -4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.242733 4 C s 51 0.219103 4 C s
77 -0.212610 6 C s 64 0.208582 5 C py
81 -0.178902 6 C s 171 -0.177371 12 N s
Vector 25 Occ=2.000000D+00 E=-6.273614D-01
MO Center= -5.3D-01, -1.2D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.246448 1 C s 2 0.227725 1 C s
18 -0.194235 2 C px 94 -0.168749 7 C py
34 0.161328 3 C py
Vector 26 Occ=2.000000D+00 E=-5.781793D-01
MO Center= 1.2D+00, -3.5D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.266736 11 O px 93 0.189567 7 C px
154 0.182643 11 O py 6 0.161495 1 C s
62 -0.158501 5 C s 81 0.158538 6 C s
221 0.153134 20 H s
Vector 27 Occ=2.000000D+00 E=-5.441472D-01
MO Center= -2.6D-01, 6.7D-01, 4.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.315964 12 N s 186 -0.263849 13 O s
201 -0.259679 14 O s 167 0.201662 12 N s
111 -0.188639 8 N s 19 -0.183067 2 C py
141 0.176088 10 O s 197 -0.161040 14 O s
183 0.157614 13 O px 32 -0.156238 3 C s
Vector 28 Occ=2.000000D+00 E=-5.223054D-01
MO Center= 1.7D-01, -8.6D-01, -2.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.269174 10 O s 126 -0.259842 9 O s
111 0.249199 8 N s 186 -0.193843 13 O s
63 -0.172235 5 C px 109 -0.169380 8 N py
140 -0.164839 10 O pz 107 0.162696 8 N s
153 0.157485 11 O px 137 -0.156590 10 O s
Vector 29 Occ=2.000000D+00 E=-5.010249D-01
MO Center= 7.5D-03, -9.9D-01, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.295200 8 N px 110 -0.177670 8 N pz
33 -0.174725 3 C px 64 0.172285 5 C py
48 0.167512 4 C px 138 0.163131 10 O px
112 0.155342 8 N px 125 -0.155373 9 O pz
Vector 30 Occ=2.000000D+00 E=-4.875357D-01
MO Center= -3.9D-01, 1.9D+00, 5.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.386719 12 N pz 174 0.198519 12 N pz
200 0.198099 14 O pz 185 0.186650 13 O pz
201 -0.182989 14 O s 169 0.165756 12 N py
Vector 31 Occ=2.000000D+00 E=-4.872550D-01
MO Center= -1.3D-01, 2.0D+00, 9.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.301129 12 N pz 201 0.249970 14 O s
169 -0.244693 12 N py 198 0.178151 14 O px
33 -0.163020 3 C px 185 0.161675 13 O pz
174 0.160630 12 N pz 48 0.155952 4 C px
Vector 32 Occ=2.000000D+00 E=-4.769919D-01
MO Center= -3.6D-03, -7.1D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.281255 8 N py 126 0.215596 9 O s
49 -0.183192 4 C py 94 -0.182788 7 C py
19 0.180947 2 C py 123 -0.159646 9 O px
Vector 33 Occ=2.000000D+00 E=-4.677948D-01
MO Center= -3.6D-01, -2.1D+00, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.350324 10 O s 110 0.319288 8 N pz
126 0.264755 9 O s 139 0.228977 10 O py
123 -0.210844 9 O px 140 -0.183168 10 O pz
137 -0.170897 10 O s 114 0.150004 8 N pz
Vector 34 Occ=2.000000D+00 E=-4.652828D-01
MO Center= 8.0D-03, -3.9D-02, 2.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.224027 13 O s 183 -0.221267 13 O px
168 0.218674 12 N px 79 0.164417 6 C py
81 -0.162244 6 C s 219 -0.162933 19 H s
78 -0.160413 6 C px
Vector 35 Occ=2.000000D+00 E=-4.497196D-01
MO Center= -3.1D-01, 1.5D+00, 7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.254933 12 N px 183 -0.250067 13 O px
199 -0.240660 14 O py 201 -0.232126 14 O s
186 0.224253 13 O s 21 0.173109 2 C s
Vector 36 Occ=2.000000D+00 E=-4.373791D-01
MO Center= 2.0D-01, -1.0D+00, -6.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.245590 8 N px 78 0.225255 6 C px
93 -0.219304 7 C px 153 0.192865 11 O px
125 -0.180516 9 O pz 19 -0.175457 2 C py
63 -0.163982 5 C px 64 -0.160438 5 C py
140 -0.153506 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.030437D-01
MO Center= 7.0D-01, -1.9D-02, -3.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.257172 5 C pz 155 0.254976 11 O pz
5 0.192023 1 C pz 20 0.174154 2 C pz
159 0.165161 11 O pz 80 0.161181 6 C pz
Vector 38 Occ=2.000000D+00 E=-3.919475D-01
MO Center= 9.5D-01, -3.9D-03, -9.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.225826 6 C py 154 -0.210545 11 O py
4 0.194692 1 C py 49 0.193875 4 C py
217 0.163386 18 H s 64 -0.157496 5 C py
219 -0.154656 19 H s 153 0.153424 11 O px
Vector 39 Occ=2.000000D+00 E=-3.823914D-01
MO Center= -3.3D-01, -5.4D-02, 6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332874 1 C pz 155 -0.280700 11 O pz
65 -0.215701 5 C pz 213 0.191894 16 H s
159 -0.188900 11 O pz 9 0.166755 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.665613D-01
MO Center= -4.1D-01, 3.1D-02, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345287 2 C px 3 0.328078 1 C px
78 -0.195003 6 C px 7 0.188227 1 C px
93 0.161616 7 C px 49 -0.160457 4 C py
51 0.157924 4 C s
Vector 41 Occ=2.000000D+00 E=-3.532337D-01
MO Center= -1.7D-02, -4.3D-02, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.258741 1 C py 154 -0.198269 11 O py
79 -0.190961 6 C py 49 -0.181484 4 C py
64 0.174615 5 C py 211 0.164329 15 H s
51 0.154996 4 C s
Vector 42 Occ=2.000000D+00 E=-3.516282D-01
MO Center= 7.1D-01, 6.9D-02, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.311870 11 O py 4 0.257098 1 C py
48 -0.208924 4 C px 153 -0.206332 11 O px
158 0.191114 11 O py 33 0.187312 3 C px
156 -0.169296 11 O s 157 -0.154076 11 O px
215 -0.152217 17 H s
Vector 43 Occ=2.000000D+00 E=-3.234527D-01
MO Center= 5.0D-01, -1.5D-01, 5.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347357 11 O pz 159 0.251246 11 O pz
95 -0.233862 7 C pz 35 -0.201109 3 C pz
5 0.199717 1 C pz 20 -0.168361 2 C pz
99 -0.154507 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.869161D-01
MO Center= -5.3D-01, -2.0D+00, 6.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.399801 10 O px 142 0.273418 10 O px
125 0.265218 9 O pz 123 -0.262803 9 O px
129 0.192109 9 O pz 127 -0.173828 9 O px
140 -0.166916 10 O pz 35 -0.151898 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.841739D-01
MO Center= -5.9D-01, -3.6D-02, 1.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.327457 13 O pz 123 0.242657 9 O px
189 0.227899 13 O pz 200 -0.206070 14 O pz
140 0.203070 10 O pz 95 0.178457 7 C pz
35 -0.175177 3 C pz 127 0.169579 9 O px
124 -0.165227 9 O py 50 -0.162990 4 C pz
Vector 46 Occ=2.000000D+00 E=-2.794629D-01
MO Center= -4.0D-01, 1.8D+00, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.435869 14 O pz 185 -0.314391 13 O pz
204 0.304407 14 O pz 189 -0.219763 13 O pz
35 -0.178611 3 C pz
Vector 47 Occ=2.000000D+00 E=-2.713084D-01
MO Center= -6.7D-01, 3.8D-01, -2.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.284559 9 O py 199 -0.276367 14 O py
139 0.253177 10 O py 184 -0.250671 13 O py
198 0.229125 14 O px 36 -0.212111 3 C s
128 0.200427 9 O py 203 -0.189884 14 O py
143 0.180863 10 O py 188 -0.174467 13 O py
Vector 48 Occ=2.000000D+00 E=-2.603673D-01
MO Center= -6.5D-01, -2.3D-01, -3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.333810 9 O py 199 0.268915 14 O py
139 0.264551 10 O py 128 0.237543 9 O py
198 -0.215679 14 O px 143 0.192532 10 O py
203 0.189223 14 O py 184 0.187198 13 O py
94 0.183041 7 C py 34 0.165579 3 C py
Vector 49 Occ=2.000000D+00 E=-2.454657D-01
MO Center= -4.6D-01, -7.0D-01, 9.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.289561 13 O py 124 -0.246379 9 O py
139 0.232347 10 O py 138 0.224529 10 O px
198 0.199413 14 O px 188 0.197840 13 O py
125 0.196838 9 O pz 80 -0.195585 6 C pz
140 0.179143 10 O pz 128 -0.164487 9 O py
Vector 50 Occ=2.000000D+00 E=-2.429830D-01
MO Center= -7.2D-01, 1.2D+00, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.421186 13 O py 198 0.329985 14 O px
188 0.285857 13 O py 202 0.229270 14 O px
124 0.176858 9 O py
Vector 51 Occ=2.000000D+00 E=-2.292842D-01
MO Center= 9.1D-01, 9.5D-03, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.330176 11 O pz 20 0.293975 2 C pz
159 0.260763 11 O pz 50 -0.244338 4 C pz
65 -0.238838 5 C pz 24 0.208778 2 C pz
54 -0.190094 4 C pz 80 -0.156654 6 C pz
95 0.153484 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.294442D-01
MO Center= -2.6D-01, 1.5D+00, 6.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.379879 12 N pz 185 -0.321496 13 O pz
200 -0.303874 14 O pz 174 0.276721 12 N pz
189 -0.270337 13 O pz 204 -0.262411 14 O pz
54 -0.231195 4 C pz 80 0.231065 6 C pz
84 0.228305 6 C pz 50 -0.212131 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.212702D-01
MO Center= -6.7D-01, -2.0D+00, 5.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.362778 8 N px 123 -0.276036 9 O px
138 -0.267102 10 O px 110 -0.263921 8 N pz
127 -0.240499 9 O px 142 -0.233634 10 O px
112 0.231937 8 N px 114 -0.230253 8 N pz
140 0.205425 10 O pz 125 0.204040 9 O pz
Vector 54 Occ=0.000000D+00 E=-6.014825D-02
MO Center= 3.9D-01, -3.7D-01, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.409168 7 C pz 95 0.400085 7 C pz
54 0.350725 4 C pz 24 -0.293463 2 C pz
50 0.280159 4 C pz 20 -0.271504 2 C pz
65 -0.265507 5 C pz 69 -0.262675 5 C pz
112 0.170497 8 N px 108 0.167913 8 N px
Vector 55 Occ=0.000000D+00 E=-4.735229D-02
MO Center= 4.2D-01, 7.1D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.382180 3 C pz 84 0.362792 6 C pz
35 0.356551 3 C pz 170 -0.343031 12 N pz
69 -0.333879 5 C pz 65 -0.320595 5 C pz
80 0.278156 6 C pz 174 -0.271718 12 N pz
24 -0.235500 2 C pz 20 -0.220439 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.031662D-02
MO Center= 3.5D+00, 1.1D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.283731 20 H s 156 -0.952788 11 O s
53 -0.573392 4 C py 218 0.492397 18 H s
158 -0.433906 11 O py 66 -0.364602 5 C s
154 -0.303577 11 O py 67 0.285178 5 C px
68 -0.243482 5 C py 221 0.179129 20 H s
Vector 57 Occ=0.000000D+00 E= 2.646704D-02
MO Center= 3.8D-01, -6.2D-02, -3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.846637 8 N s 171 0.755687 12 N s
96 -0.701768 7 C s 220 0.624668 19 H s
218 0.571644 18 H s 6 0.532170 1 C s
66 -0.527119 5 C s 36 -0.486634 3 C s
156 0.331673 11 O s 53 -0.291543 4 C py
Vector 58 Occ=0.000000D+00 E= 7.103565D-02
MO Center= 4.6D-01, 6.3D-02, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.604298 16 H s 54 -0.457136 4 C pz
69 0.458763 5 C pz 84 -0.418318 6 C pz
39 0.382900 3 C pz 65 0.357017 5 C pz
9 -0.348854 1 C pz 220 -0.334134 19 H s
99 0.316380 7 C pz 50 -0.293303 4 C pz
Vector 59 Occ=0.000000D+00 E= 8.364674D-02
MO Center= 6.1D-01, -5.2D-02, -6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.019413 19 H s 171 -0.818420 12 N s
218 -0.766550 18 H s 111 0.694690 8 N s
83 0.620054 6 C py 51 0.496388 4 C s
81 -0.480246 6 C s 212 -0.466126 15 H s
156 -0.364410 11 O s 53 0.353439 4 C py
Vector 60 Occ=0.000000D+00 E= 9.103965D-02
MO Center= -7.7D-03, -4.0D-02, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.244115 1 C s 220 -1.011664 19 H s
218 -0.917404 18 H s 214 -0.871785 16 H s
53 0.613630 4 C py 82 0.589982 6 C px
38 -0.529593 3 C py 83 -0.519907 6 C py
97 0.492525 7 C px 212 -0.487359 15 H s
Vector 61 Occ=0.000000D+00 E= 1.087313D-01
MO Center= -1.3D+00, -1.5D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.693770 1 C s 214 -1.100936 16 H s
212 -0.959554 15 H s 111 -0.898953 8 N s
218 0.613178 18 H s 220 0.525603 19 H s
171 -0.430389 12 N s 216 -0.418646 17 H s
7 -0.405034 1 C px 21 -0.392673 2 C s
Vector 62 Occ=0.000000D+00 E= 1.324168D-01
MO Center= -1.7D+00, -2.0D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.217335 17 H s 212 -1.060736 15 H s
96 0.988789 7 C s 8 0.973587 1 C py
36 -0.792241 3 C s 171 0.623526 12 N s
6 -0.493820 1 C s 82 0.473920 6 C px
111 -0.413806 8 N s 51 0.411453 4 C s
Vector 63 Occ=0.000000D+00 E= 1.476921D-01
MO Center= 4.8D-01, -5.2D-01, -9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -1.242129 19 H s 111 1.130646 8 N s
51 -0.990505 4 C s 218 0.964549 18 H s
81 0.939732 6 C s 83 -0.851892 6 C py
98 0.695902 7 C py 171 -0.665491 12 N s
216 0.657916 17 H s 96 -0.579267 7 C s
Vector 64 Occ=0.000000D+00 E= 1.558114D-01
MO Center= -1.8D+00, 8.8D-02, 6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.216684 16 H s 9 1.129515 1 C pz
216 0.904693 17 H s 212 0.899408 15 H s
6 -0.696673 1 C s 171 0.599891 12 N s
218 -0.527853 18 H s 51 0.516870 4 C s
24 -0.396961 2 C pz 5 0.383690 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.683337D-01
MO Center= -4.2D-02, 2.1D-01, -2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.315492 2 C px 7 1.230045 1 C px
67 1.092323 5 C px 21 -0.984859 2 C s
6 0.945333 1 C s 83 0.815418 6 C py
53 -0.788547 4 C py 218 0.776153 18 H s
38 0.646611 3 C py 66 -0.620656 5 C s
Vector 66 Occ=0.000000D+00 E= 1.691814D-01
MO Center= 8.4D-01, 3.6D-01, -4.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.672656 5 C s 21 1.637274 2 C s
96 -1.027313 7 C s 82 -0.811910 6 C px
36 -0.759034 3 C s 156 -0.636026 11 O s
98 -0.595370 7 C py 51 -0.587565 4 C s
220 0.587301 19 H s 201 -0.572249 14 O s
Vector 67 Occ=0.000000D+00 E= 2.000470D-01
MO Center= -5.9D-01, -1.3D+00, -6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.132023 1 C s 82 -1.003241 6 C px
113 -0.965557 8 N py 22 0.836639 2 C px
97 -0.828986 7 C px 21 -0.796329 2 C s
68 -0.751891 5 C py 98 -0.721908 7 C py
51 0.693838 4 C s 111 0.671184 8 N s
Vector 68 Occ=0.000000D+00 E= 2.209530D-01
MO Center= -1.0D+00, 1.5D+00, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.947742 12 N s 173 0.899689 12 N py
186 -0.828506 13 O s 51 0.777252 4 C s
37 -0.737040 3 C px 66 -0.730903 5 C s
187 -0.645538 13 O px 201 -0.642173 14 O s
172 -0.562551 12 N px 212 -0.556760 15 H s
Vector 69 Occ=0.000000D+00 E= 2.346987D-01
MO Center= 2.4D-01, 1.0D-01, -6.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.063244 5 C s 22 1.622091 2 C px
6 1.510887 1 C s 36 -1.291405 3 C s
7 1.272920 1 C px 83 -1.249644 6 C py
21 -1.082153 2 C s 37 -1.053163 3 C px
52 -1.017955 4 C px 67 -0.948553 5 C px
Vector 70 Occ=0.000000D+00 E= 2.424435D-01
MO Center= 3.8D-01, 2.9D-01, -6.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.753213 3 C s 96 -1.576745 7 C s
81 1.149570 6 C s 52 1.135005 4 C px
82 -1.013865 6 C px 97 -0.850719 7 C px
218 -0.749423 18 H s 51 -0.707142 4 C s
37 0.579309 3 C px 8 0.560109 1 C py
Vector 71 Occ=0.000000D+00 E= 2.598291D-01
MO Center= -2.6D-02, 4.8D-01, 3.0D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.769224 7 C s 66 -1.270790 5 C s
82 1.139689 6 C px 36 -0.833633 3 C s
172 0.752360 12 N px 23 0.736523 2 C py
38 0.701069 3 C py 201 -0.666248 14 O s
22 0.634832 2 C px 186 0.584897 13 O s
Vector 72 Occ=0.000000D+00 E= 2.825797D-01
MO Center= -2.6D-01, -1.4D+00, -4.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.473033 3 C s 114 1.227793 8 N pz
126 0.984482 9 O s 141 -0.918598 10 O s
52 0.898899 4 C px 66 -0.886095 5 C s
81 -0.840681 6 C s 23 -0.752039 2 C py
21 0.672723 2 C s 97 0.665522 7 C px
Vector 73 Occ=0.000000D+00 E= 3.354539D-01
MO Center= 5.2D-01, -6.3D-01, -5.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.755146 6 C s 97 -1.965374 7 C px
23 1.562402 2 C py 36 -1.320425 3 C s
68 1.318124 5 C py 51 -1.202389 4 C s
114 0.873992 8 N pz 37 0.782289 3 C px
141 -0.778049 10 O s 83 0.752558 6 C py
Vector 74 Occ=0.000000D+00 E= 3.721570D-01
MO Center= 4.9D-03, 8.5D-02, -2.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.219687 4 C s 67 2.960066 5 C px
81 2.951284 6 C s 96 -2.931267 7 C s
66 -2.850417 5 C s 22 2.774702 2 C px
36 -2.601934 3 C s 37 -2.409839 3 C px
53 -2.343096 4 C py 83 2.093567 6 C py
Vector 75 Occ=0.000000D+00 E= 3.811657D-01
MO Center= 1.3D-01, 1.9D-01, -3.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.288159 2 C s 38 3.232247 3 C py
23 2.575567 2 C py 37 2.543419 3 C px
22 2.516181 2 C px 52 2.192036 4 C px
66 -1.958740 5 C s 53 -1.725943 4 C py
172 -1.640785 12 N px 97 -1.449420 7 C px
Vector 76 Occ=0.000000D+00 E= 3.832296D-01
MO Center= 4.9D-01, 2.1D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.490266 2 C py 97 -2.425243 7 C px
68 -2.402945 5 C py 82 -2.394446 6 C px
98 2.243401 7 C py 52 1.996707 4 C px
83 -1.855223 6 C py 21 -1.797631 2 C s
37 1.673228 3 C px 22 -1.390332 2 C px
Vector 77 Occ=0.000000D+00 E= 4.372214D-01
MO Center= 2.9D-01, -3.3D-02, -8.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.424303 2 C pz 96 -0.419640 7 C s
50 0.412046 4 C pz 95 0.406046 7 C pz
35 0.388929 3 C pz 80 0.377939 6 C pz
99 -0.356099 7 C pz 51 0.336319 4 C s
9 -0.330112 1 C pz 65 0.329315 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.462222D-01
MO Center= -8.6D-01, 1.2D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.287532 7 C s 36 1.174373 3 C s
38 0.985892 3 C py 173 0.874713 12 N py
113 0.858998 8 N py 98 0.814123 7 C py
37 -0.799023 3 C px 97 0.716893 7 C px
8 0.687081 1 C py 23 -0.540419 2 C py
Vector 79 Occ=0.000000D+00 E= 4.487877D-01
MO Center= 3.2D-01, 2.7D-02, -6.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.123667 2 C s 98 -0.786087 7 C py
22 0.718358 2 C px 96 0.644498 7 C s
66 0.581697 5 C s 36 0.534424 3 C s
92 -0.517317 7 C s 113 -0.518138 8 N py
173 0.512460 12 N py 38 0.480761 3 C py
Vector 80 Occ=0.000000D+00 E= 4.721403D-01
MO Center= 6.6D-01, -6.0D-03, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.099699 5 C px 81 1.489811 6 C s
51 1.383290 4 C s 36 -1.348259 3 C s
156 -1.053218 11 O s 96 -0.994435 7 C s
83 0.910491 6 C py 53 -0.802047 4 C py
82 -0.757793 6 C px 52 -0.565986 4 C px
Vector 81 Occ=0.000000D+00 E= 4.876678D-01
MO Center= -2.0D-01, -6.6D-02, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.259777 5 C px 51 0.823336 4 C s
9 0.819063 1 C pz 81 0.821757 6 C s
96 -0.817690 7 C s 53 -0.670752 4 C py
82 -0.613530 6 C px 156 -0.595923 11 O s
36 -0.502757 3 C s 5 -0.408475 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.963102D-01
MO Center= 4.4D-01, -2.5D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.868144 7 C py 37 0.739538 3 C px
52 0.734746 4 C px 23 0.591528 2 C py
173 -0.484025 12 N py 7 0.477240 1 C px
113 0.432727 8 N py 114 0.383564 8 N pz
51 -0.367508 4 C s 66 0.350605 5 C s
Vector 83 Occ=0.000000D+00 E= 5.051802D-01
MO Center= 2.2D-01, 3.1D-01, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.020170 3 C py 23 0.724820 2 C py
82 -0.568834 6 C px 51 0.538493 4 C s
84 0.535246 6 C pz 97 -0.526399 7 C px
53 -0.506904 4 C py 80 -0.475802 6 C pz
173 0.456626 12 N py 8 -0.442376 1 C py
center of mass
--------------
x = 0.02819674 y = 0.01741105 z = -0.00927628
moments of inertia (a.u.)
------------------
3198.431301365837 -13.423914906018 29.730603290393
-13.423914906018 1919.170175396566 -59.675187657705
29.730603290393 -59.675187657705 4897.069528481273
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.219286 -0.584072 -0.584072 2.387430
1 0 1 0 0.363678 -0.976718 -0.976718 2.317113
1 0 0 1 -0.134236 0.531286 0.531286 -1.196808
2 2 0 0 -52.174794 -516.747603 -516.747603 981.320413
2 1 1 0 4.191064 -5.201738 -5.201738 14.594540
2 1 0 1 -1.337600 7.899111 7.899111 -17.135822
2 0 2 0 -71.093781 -818.309410 -818.309410 1565.525040
2 0 1 1 -0.361951 -14.942196 -14.942196 29.522440
2 0 0 2 -58.951490 -58.486845 -58.486845 58.022201
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.336056 -0.209829 0.003449 -0.000431 0.000091 -0.000637
2 C -1.490245 -0.013750 -0.047238 -0.000343 0.000836 0.001254
3 C -0.065559 2.251872 -0.010232 0.001465 -0.002375 -0.000991
4 C 2.578049 2.335938 -0.140629 0.000927 -0.001147 -0.000773
5 C 3.973940 0.096114 -0.227642 0.000550 0.000478 0.000062
6 C 2.679987 -2.217853 -0.149214 -0.000458 -0.000437 -0.000755
7 C 0.048097 -2.203201 -0.087867 0.001182 0.002534 0.000838
8 N -1.116796 -4.772178 -0.044168 -0.000806 -0.002612 -0.000003
9 O -2.595178 -5.323256 -1.770420 0.001042 0.000588 0.000736
10 O -0.458428 -6.183064 1.699034 -0.000910 0.000581 0.000102
11 O 6.541083 0.028341 -0.342132 -0.001110 0.001305 0.000555
12 N -1.294440 4.790794 0.225302 0.000827 0.002574 -0.000126
13 O -3.615280 4.903015 0.483770 0.002911 0.000987 -0.001244
14 O 0.097724 6.669436 0.186411 -0.004737 -0.002704 0.001336
15 H -5.213086 1.392496 -0.968667 0.000496 0.000662 0.001054
16 H -5.042055 -0.167268 1.967163 0.000145 -0.000906 -0.000526
17 H -4.943619 -1.988649 -0.870392 0.000401 0.000217 -0.000040
18 H 3.480517 4.193647 -0.128247 -0.000409 -0.000143 0.000035
19 H 3.720512 -3.998878 -0.149850 -0.000376 0.000351 -0.000658
20 H 7.175171 1.763939 -0.411811 -0.000366 -0.000879 -0.000219
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.14 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -754.98156329 -2.4D-04 0.00502 0.00082 0.01864 0.05604 76.6
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 1.50975 -0.00062
2 Stretch 1 15 1.09498 -0.00019
3 Stretch 1 16 1.10450 -0.00056
4 Stretch 1 17 1.09693 -0.00029
5 Stretch 2 3 1.41639 -0.00157
6 Stretch 2 7 1.41616 -0.00098
7 Stretch 3 4 1.40134 -0.00039
8 Stretch 3 12 1.49784 0.00120
9 Stretch 4 5 1.39736 -0.00130
10 Stretch 4 18 1.09294 -0.00031
11 Stretch 5 6 1.40356 -0.00005
12 Stretch 5 11 1.36030 -0.00150
13 Stretch 6 7 1.39314 -0.00080
14 Stretch 6 19 1.09154 -0.00049
15 Stretch 7 8 1.49285 0.00160
16 Stretch 8 9 1.23756 -0.00134
17 Stretch 8 10 1.23683 -0.00053
18 Stretch 11 20 0.97851 -0.00094
19 Stretch 12 13 1.23715 -0.00298
20 Stretch 12 14 1.23752 -0.00502
21 Bend 1 2 3 126.07632 -0.00006
22 Bend 1 2 7 121.15957 -0.00002
23 Bend 2 1 15 111.17465 -0.00028
24 Bend 2 1 16 110.65324 0.00010
25 Bend 2 1 17 110.11132 -0.00018
26 Bend 2 3 4 123.88668 0.00040
27 Bend 2 3 12 121.95954 -0.00136
28 Bend 2 7 6 125.42055 0.00011
29 Bend 2 7 8 120.49222 -0.00040
30 Bend 3 2 7 112.75268 0.00008
31 Bend 3 4 5 120.15952 -0.00013
32 Bend 3 4 18 117.67551 -0.00010
33 Bend 3 12 13 118.89768 -0.00005
34 Bend 3 12 14 117.43455 0.00146
35 Bend 4 3 12 114.14410 0.00096
36 Bend 4 5 6 118.76002 -0.00016
37 Bend 4 5 11 123.48671 -0.00020
38 Bend 5 4 18 122.15111 0.00023
39 Bend 5 6 7 118.91731 -0.00029
40 Bend 5 6 19 120.47636 0.00021
41 Bend 5 11 20 108.62583 -0.00003
42 Bend 6 5 11 117.74357 0.00036
43 Bend 6 7 8 114.08539 0.00029
44 Bend 7 6 19 120.60492 0.00007
45 Bend 7 8 9 117.65711 -0.00035
46 Bend 7 8 10 116.41966 0.00024
47 Bend 9 8 10 125.89862 0.00012
48 Bend 13 12 14 123.65859 -0.00141
49 Bend 15 1 16 106.43021 0.00004
50 Bend 15 1 17 110.01286 0.00042
51 Bend 16 1 17 108.35903 -0.00008
52 Torsion 1 2 3 4 -177.90301 -0.00001
53 Torsion 1 2 3 12 3.29555 -0.00006
54 Torsion 1 2 7 6 179.64377 -0.00013
55 Torsion 1 2 7 8 -0.87887 -0.00015
56 Torsion 2 3 4 5 -2.30891 0.00008
57 Torsion 2 3 4 18 179.01637 0.00003
58 Torsion 2 3 12 13 2.57632 -0.00051
59 Torsion 2 3 12 14 -178.48513 -0.00053
60 Torsion 2 7 6 5 -1.31623 0.00021
61 Torsion 2 7 6 19 179.11267 0.00019
62 Torsion 2 7 8 9 58.83982 0.00011
63 Torsion 2 7 8 10 -122.85750 0.00053
64 Torsion 3 2 1 15 32.43799 -0.00048
65 Torsion 3 2 1 16 -85.60746 -0.00041
66 Torsion 3 2 1 17 154.62494 -0.00026
67 Torsion 3 2 7 6 -1.51419 -0.00013
68 Torsion 3 2 7 8 177.96318 -0.00015
69 Torsion 3 4 5 6 -0.80408 -0.00002
70 Torsion 3 4 5 11 -179.64438 -0.00003
71 Torsion 4 3 2 7 3.32300 -0.00000
72 Torsion 4 3 12 13 -176.33332 -0.00055
73 Torsion 4 3 12 14 2.60522 -0.00057
74 Torsion 4 5 6 7 2.49665 -0.00013
75 Torsion 4 5 6 19 -177.93167 -0.00011
76 Torsion 4 5 11 20 -1.99596 -0.00012
77 Torsion 5 4 3 12 176.57673 0.00011
78 Torsion 5 6 7 8 179.17707 0.00023
79 Torsion 6 5 4 18 177.80967 0.00003
80 Torsion 6 5 11 20 179.15274 -0.00012
81 Torsion 6 7 8 9 -121.62670 0.00010
82 Torsion 6 7 8 10 56.67598 0.00051
83 Torsion 7 2 1 15 -148.88325 -0.00048
84 Torsion 7 2 1 16 93.07131 -0.00041
85 Torsion 7 2 1 17 -26.69629 -0.00026
86 Torsion 7 2 3 12 -175.47843 -0.00006
87 Torsion 7 6 5 11 -178.59618 -0.00013
88 Torsion 8 7 6 19 -0.39403 0.00021
89 Torsion 11 5 4 18 -1.03063 0.00002
90 Torsion 11 5 6 19 0.97549 -0.00011
91 Torsion 12 3 4 18 -2.09800 0.00005
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 73.9
Time prior to 1st pass: 73.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9806394818 -1.64D+03 5.28D-04 4.50D-03 74.8
d= 0,ls=0.0,diis 2 -754.9817866473 -1.15D-03 1.36D-04 1.98D-04 75.8
d= 0,ls=0.0,diis 3 -754.9816498493 1.37D-04 1.28D-04 1.52D-03 76.7
d= 0,ls=0.0,diis 4 -754.9817887468 -1.39D-04 4.27D-05 1.92D-04 77.7
d= 0,ls=0.0,diis 5 -754.9818066466 -1.79D-05 1.35D-05 2.35D-05 78.6
d= 0,ls=0.0,diis 6 -754.9818090200 -2.37D-06 2.94D-06 4.37D-07 79.6
d= 0,ls=0.0,diis 7 -754.9818090407 -2.07D-08 1.75D-06 2.69D-07 80.5
Total DFT energy = -754.981809040702
One electron energy = -2790.811952801108
Coulomb energy = 1245.048506228182
Exchange-Corr. energy = -95.873232028063
Nuclear repulsion energy = 886.654869560287
Numeric. integr. density = 101.999983480966
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911436D+00
MO Center= -2.3D+00, -1.1D-01, 9.4D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992555 1 C s
Vector 15 Occ=2.000000D+00 E=-1.138817D+00
MO Center= -6.8D-01, -2.8D+00, -3.2D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350888 8 N s 111 0.244011 8 N s
137 0.234374 10 O s 122 0.231908 9 O s
126 0.192505 9 O s 141 0.192094 10 O s
106 -0.163864 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134099D+00
MO Center= -8.0D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351118 12 N s 171 0.233997 12 N s
182 0.233095 13 O s 197 0.233558 14 O s
186 0.196066 13 O s 201 0.189166 14 O s
166 -0.163061 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009127D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469057 11 O s 152 0.437222 11 O s
151 -0.201055 11 O s 62 0.159374 5 C s
Vector 18 Occ=2.000000D+00 E=-9.777141D-01
MO Center= -7.2D-01, -2.8D+00, -4.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.317367 9 O s 137 -0.314946 10 O s
126 0.298413 9 O s 141 -0.293404 10 O s
110 -0.268195 8 N pz 108 -0.169497 8 N px
Vector 19 Occ=2.000000D+00 E=-9.708410D-01
MO Center= -8.3D-01, 2.8D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.318083 14 O s 182 -0.314913 13 O s
186 -0.316484 13 O s 197 0.311940 14 O s
168 0.291879 12 N px
Vector 20 Occ=2.000000D+00 E=-8.352888D-01
MO Center= 2.9D-01, -4.0D-02, -4.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.206905 7 C s 32 0.196003 3 C s
17 0.194382 2 C s 77 0.150888 6 C s
Vector 21 Occ=2.000000D+00 E=-7.643863D-01
MO Center= 8.2D-02, 5.6D-02, -9.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.229248 3 C s 92 -0.218527 7 C s
169 -0.168291 12 N py 109 -0.164595 8 N py
36 0.151337 3 C s
Vector 22 Occ=2.000000D+00 E=-7.390236D-01
MO Center= 5.2D-01, -5.2D-02, -5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.223763 5 C s 17 -0.197235 2 C s
77 0.167020 6 C s 66 0.156345 5 C s
47 0.150585 4 C s
Vector 23 Occ=2.000000D+00 E=-6.852134D-01
MO Center= -7.7D-01, -2.8D-02, 1.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206234 1 C s 6 0.201636 1 C s
171 -0.168543 12 N s 111 -0.165629 8 N s
169 0.162553 12 N py 17 0.157881 2 C s
109 -0.157372 8 N py
Vector 24 Occ=2.000000D+00 E=-6.531849D-01
MO Center= 8.6D-01, 2.7D-01, -4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.242121 4 C s 51 0.218465 4 C s
77 -0.212306 6 C s 64 0.208847 5 C py
81 -0.179032 6 C s 171 -0.179563 12 N s
Vector 25 Occ=2.000000D+00 E=-6.275423D-01
MO Center= -5.4D-01, -1.3D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.245843 1 C s 2 0.227595 1 C s
18 -0.194017 2 C px 94 -0.169942 7 C py
34 0.161190 3 C py
Vector 26 Occ=2.000000D+00 E=-5.781909D-01
MO Center= 1.2D+00, -3.5D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267213 11 O px 93 0.189785 7 C px
154 0.182451 11 O py 6 0.160049 1 C s
62 -0.158521 5 C s 81 0.158795 6 C s
221 0.153339 20 H s
Vector 27 Occ=2.000000D+00 E=-5.442991D-01
MO Center= -2.5D-01, 6.9D-01, 4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317019 12 N s 186 -0.265269 13 O s
201 -0.260988 14 O s 167 0.202547 12 N s
111 -0.186645 8 N s 19 -0.182797 2 C py
141 0.174592 10 O s 197 -0.161512 14 O s
183 0.158089 13 O px 32 -0.156643 3 C s
Vector 28 Occ=2.000000D+00 E=-5.224342D-01
MO Center= 1.8D-01, -8.6D-01, -2.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.269953 10 O s 126 -0.259150 9 O s
111 0.250336 8 N s 186 -0.191526 13 O s
63 -0.172705 5 C px 109 -0.168660 8 N py
107 0.163283 8 N s 140 -0.164013 10 O pz
153 0.158157 11 O px 137 -0.156942 10 O s
Vector 29 Occ=2.000000D+00 E=-5.008719D-01
MO Center= -9.4D-04, -9.8D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.293614 8 N px 110 -0.177892 8 N pz
33 -0.173491 3 C px 64 0.171861 5 C py
48 0.165855 4 C px 138 0.163385 10 O px
125 -0.156617 9 O pz 112 0.155063 8 N px
Vector 30 Occ=2.000000D+00 E=-4.871785D-01
MO Center= -9.0D-04, 1.4D+00, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.271056 14 O s 169 0.256820 12 N py
170 0.214106 12 N pz 33 0.179842 3 C px
198 -0.174977 14 O px 48 -0.157007 4 C px
Vector 31 Occ=2.000000D+00 E=-4.862679D-01
MO Center= -5.1D-01, 2.4D+00, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.437006 12 N pz 174 0.230646 12 N pz
185 0.225264 13 O pz 200 0.216277 14 O pz
Vector 32 Occ=2.000000D+00 E=-4.769330D-01
MO Center= -1.0D-02, -7.1D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.281232 8 N py 126 0.214519 9 O s
94 -0.183185 7 C py 49 -0.181954 4 C py
19 0.180742 2 C py 123 -0.160014 9 O px
Vector 33 Occ=2.000000D+00 E=-4.677536D-01
MO Center= -3.4D-01, -2.1D+00, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.346670 10 O s 110 0.317363 8 N pz
126 0.261996 9 O s 139 0.229483 10 O py
123 -0.210526 9 O px 140 -0.176179 10 O pz
137 -0.169325 10 O s
Vector 34 Occ=2.000000D+00 E=-4.651740D-01
MO Center= 3.7D-03, -8.9D-02, 2.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.221507 13 O s 183 -0.218774 13 O px
168 0.216621 12 N px 78 -0.161927 6 C px
79 0.161471 6 C py 81 -0.161339 6 C s
219 -0.161830 19 H s 108 0.150981 8 N px
Vector 35 Occ=2.000000D+00 E=-4.497732D-01
MO Center= -3.2D-01, 1.5D+00, 7.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256257 12 N px 183 -0.249422 13 O px
199 -0.239633 14 O py 201 -0.231657 14 O s
186 0.224828 13 O s 21 0.173233 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375261D-01
MO Center= 1.9D-01, -1.0D+00, -6.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.247129 8 N px 78 0.224376 6 C px
93 -0.218601 7 C px 153 0.191726 11 O px
125 -0.183085 9 O pz 19 -0.174430 2 C py
63 -0.163026 5 C px 64 -0.160405 5 C py
140 -0.154706 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.028997D-01
MO Center= 7.0D-01, -1.2D-02, -2.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258127 5 C pz 155 0.255612 11 O pz
5 0.191015 1 C pz 20 0.173906 2 C pz
159 0.165553 11 O pz 80 0.161803 6 C pz
50 0.150389 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.920349D-01
MO Center= 9.1D-01, -1.8D-02, -9.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.227223 6 C py 154 -0.206959 11 O py
4 0.199040 1 C py 49 0.194635 4 C py
217 0.162657 18 H s 64 -0.159693 5 C py
219 -0.155206 19 H s 153 0.151239 11 O px
Vector 39 Occ=2.000000D+00 E=-3.821593D-01
MO Center= -3.4D-01, -3.7D-02, 6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333837 1 C pz 155 -0.279012 11 O pz
65 -0.214872 5 C pz 213 0.190835 16 H s
159 -0.187833 11 O pz 9 0.167187 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.668740D-01
MO Center= -4.2D-01, 2.5D-02, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345922 2 C px 3 0.328283 1 C px
78 -0.197060 6 C px 7 0.188279 1 C px
93 0.165059 7 C px 49 -0.157757 4 C py
51 0.155814 4 C s
Vector 41 Occ=2.000000D+00 E=-3.536007D-01
MO Center= -8.3D-01, -3.7D-02, -1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.312578 1 C py 211 0.185530 15 H s
79 -0.167885 6 C py 215 -0.161949 17 H s
49 -0.160556 4 C py 8 0.158137 1 C py
19 -0.156345 2 C py
Vector 42 Occ=2.000000D+00 E=-3.515377D-01
MO Center= 1.6D+00, 6.8D-02, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.353363 11 O py 153 -0.232684 11 O px
158 0.216811 11 O py 48 -0.210951 4 C px
156 -0.194079 11 O s 4 0.184725 1 C py
157 -0.174720 11 O px 33 0.167982 3 C px
64 -0.167919 5 C py
Vector 43 Occ=2.000000D+00 E=-3.232071D-01
MO Center= 5.0D-01, -1.5D-01, 7.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347697 11 O pz 159 0.251556 11 O pz
95 -0.233953 7 C pz 5 0.199805 1 C pz
35 -0.200762 3 C pz 20 -0.168285 2 C pz
99 -0.154610 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.867261D-01
MO Center= -5.4D-01, -2.1D+00, 5.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.400780 10 O px 142 0.273937 10 O px
125 0.267535 9 O pz 123 -0.264873 9 O px
129 0.193458 9 O pz 127 -0.175314 9 O px
140 -0.173617 10 O pz
Vector 45 Occ=2.000000D+00 E=-2.843373D-01
MO Center= -5.9D-01, 7.3D-02, 2.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.334463 13 O pz 123 0.238459 9 O px
189 0.232691 13 O pz 200 -0.216756 14 O pz
140 0.199481 10 O pz 95 0.177065 7 C pz
35 -0.173242 3 C pz 127 0.166793 9 O px
50 -0.161095 4 C pz 124 -0.157740 9 O py
Vector 46 Occ=2.000000D+00 E=-2.793780D-01
MO Center= -3.7D-01, 1.7D+00, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.427570 14 O pz 185 -0.305619 13 O pz
204 0.298702 14 O pz 189 -0.213543 13 O pz
35 -0.183893 3 C pz
Vector 47 Occ=2.000000D+00 E=-2.711009D-01
MO Center= -6.7D-01, 3.5D-01, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.290492 9 O py 199 -0.275454 14 O py
184 -0.253907 13 O py 139 0.250633 10 O py
198 0.220660 14 O px 36 -0.208625 3 C s
128 0.204283 9 O py 203 -0.189362 14 O py
143 0.179360 10 O py 188 -0.176647 13 O py
Vector 48 Occ=2.000000D+00 E=-2.603252D-01
MO Center= -6.5D-01, -2.1D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.332214 9 O py 199 0.271722 14 O py
139 0.264890 10 O py 128 0.236366 9 O py
198 -0.212838 14 O px 143 0.192829 10 O py
184 0.192065 13 O py 203 0.191152 14 O py
94 0.182392 7 C py 34 0.165901 3 C py
Vector 49 Occ=2.000000D+00 E=-2.455060D-01
MO Center= -5.3D-01, -3.2D-01, 9.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.321951 13 O py 124 -0.233471 9 O py
198 0.224555 14 O px 188 0.219902 13 O py
139 0.217567 10 O py 138 0.210773 10 O px
80 -0.183855 6 C pz 125 0.184514 9 O pz
140 0.170001 10 O pz 128 -0.155958 9 O py
Vector 50 Occ=2.000000D+00 E=-2.436184D-01
MO Center= -6.4D-01, 8.4D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.394995 13 O py 198 0.313225 14 O px
188 0.267976 13 O py 202 0.217699 14 O px
124 0.200247 9 O py 139 -0.165735 10 O py
80 0.156345 6 C pz
Vector 51 Occ=2.000000D+00 E=-2.292732D-01
MO Center= 9.1D-01, 2.9D-03, -8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.331231 11 O pz 20 0.294069 2 C pz
159 0.261617 11 O pz 50 -0.243514 4 C pz
65 -0.238992 5 C pz 24 0.208717 2 C pz
54 -0.189575 4 C pz 80 -0.157856 6 C pz
95 0.152875 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.299028D-01
MO Center= -2.7D-01, 1.5D+00, 6.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.383388 12 N pz 185 -0.323757 13 O pz
200 -0.306172 14 O pz 174 0.279266 12 N pz
189 -0.271616 13 O pz 204 -0.263885 14 O pz
54 -0.230045 4 C pz 80 0.229615 6 C pz
84 0.227023 6 C pz 50 -0.210958 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.213640D-01
MO Center= -6.6D-01, -2.0D+00, -7.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.362859 8 N px 123 -0.276611 9 O px
110 -0.268121 8 N pz 138 -0.267422 10 O px
127 -0.240941 9 O px 114 -0.233374 8 N pz
142 -0.233890 10 O px 112 0.231413 8 N px
140 0.209090 10 O pz 125 0.207082 9 O pz
Vector 54 Occ=0.000000D+00 E=-5.992906D-02
MO Center= 3.8D-01, -3.7D-01, -5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.411978 7 C pz 95 0.401712 7 C pz
54 0.351490 4 C pz 24 -0.287855 2 C pz
50 0.280648 4 C pz 20 -0.265793 2 C pz
65 -0.258348 5 C pz 69 -0.255421 5 C pz
112 0.172128 8 N px 108 0.170263 8 N px
Vector 55 Occ=0.000000D+00 E=-4.777826D-02
MO Center= 4.2D-01, 6.9D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.381340 3 C pz 84 0.359542 6 C pz
35 0.356031 3 C pz 69 -0.338288 5 C pz
170 -0.337391 12 N pz 65 -0.324969 5 C pz
80 0.275694 6 C pz 174 -0.266731 12 N pz
24 -0.242877 2 C pz 20 -0.227949 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.046082D-02
MO Center= 3.5D+00, 1.1D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.284139 20 H s 156 -0.954666 11 O s
53 -0.570361 4 C py 218 0.488569 18 H s
158 -0.433757 11 O py 66 -0.361400 5 C s
154 -0.303395 11 O py 67 0.285572 5 C px
68 -0.242765 5 C py 221 0.179201 20 H s
Vector 57 Occ=0.000000D+00 E= 2.611348D-02
MO Center= 3.6D-01, -5.6D-02, -3.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.848500 8 N s 171 0.764067 12 N s
96 -0.699749 7 C s 220 0.615298 19 H s
218 0.566610 18 H s 6 0.529073 1 C s
66 -0.525881 5 C s 36 -0.487292 3 C s
156 0.327552 11 O s 98 0.290251 7 C py
Vector 58 Occ=0.000000D+00 E= 7.068400D-02
MO Center= 4.8D-01, 4.5D-02, -1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.597771 16 H s 69 0.457048 5 C pz
54 -0.454020 4 C pz 84 -0.412520 6 C pz
39 0.375678 3 C pz 220 -0.377398 19 H s
65 0.355775 5 C pz 9 -0.346968 1 C pz
99 0.313255 7 C pz 50 -0.291022 4 C pz
Vector 59 Occ=0.000000D+00 E= 8.349313D-02
MO Center= 5.6D-01, 2.3D-02, -5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.951897 19 H s 171 -0.802527 12 N s
218 -0.800008 18 H s 111 0.709308 8 N s
83 0.584237 6 C py 212 -0.507487 15 H s
51 0.493599 4 C s 81 -0.462919 6 C s
53 0.379998 4 C py 156 -0.358747 11 O s
Vector 60 Occ=0.000000D+00 E= 9.090981D-02
MO Center= 3.3D-03, -8.4D-02, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.237017 1 C s 220 -1.050213 19 H s
218 -0.884632 18 H s 214 -0.869123 16 H s
53 0.601713 4 C py 82 0.592438 6 C px
83 -0.543547 6 C py 38 -0.539852 3 C py
97 0.483209 7 C px 212 -0.479803 15 H s
Vector 61 Occ=0.000000D+00 E= 1.082780D-01
MO Center= -1.3D+00, -1.3D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.693481 1 C s 214 -1.092623 16 H s
212 -0.974055 15 H s 111 -0.890161 8 N s
218 0.620707 18 H s 220 0.528618 19 H s
171 -0.421155 12 N s 216 -0.406762 17 H s
7 -0.400547 1 C px 21 -0.397382 2 C s
Vector 62 Occ=0.000000D+00 E= 1.326128D-01
MO Center= -1.7D+00, -2.6D-02, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.238365 17 H s 212 -1.040995 15 H s
96 0.976831 7 C s 8 0.969658 1 C py
36 -0.799271 3 C s 171 0.643541 12 N s
6 -0.521622 1 C s 82 0.461256 6 C px
51 0.410900 4 C s 111 -0.397075 8 N s
Vector 63 Occ=0.000000D+00 E= 1.475646D-01
MO Center= 4.9D-01, -5.5D-01, -8.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.253097 19 H s 111 -1.133775 8 N s
51 0.981196 4 C s 218 -0.953554 18 H s
81 -0.939978 6 C s 83 0.863566 6 C py
98 -0.697656 7 C py 216 -0.662617 17 H s
171 0.652416 12 N s 96 0.581619 7 C s
Vector 64 Occ=0.000000D+00 E= 1.544742D-01
MO Center= -1.8D+00, 1.1D-01, 7.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.227269 16 H s 9 1.132341 1 C pz
212 0.914264 15 H s 216 0.884035 17 H s
6 -0.659429 1 C s 171 0.587255 12 N s
218 -0.525292 18 H s 51 0.522486 4 C s
24 -0.399466 2 C pz 5 0.384884 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.682880D-01
MO Center= -3.7D-01, 8.3D-02, -8.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.299696 1 C px 21 -1.300103 2 C s
22 1.243479 2 C px 6 0.988693 1 C s
67 0.967291 5 C px 66 -0.934034 5 C s
83 0.781217 6 C py 53 -0.770795 4 C py
81 0.710670 6 C s 218 0.665963 18 H s
Vector 66 Occ=0.000000D+00 E= 1.692811D-01
MO Center= 1.2D+00, 5.4D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.492459 5 C s 21 1.422772 2 C s
96 -0.952658 7 C s 67 0.746238 5 C px
82 -0.745678 6 C px 218 0.713771 18 H s
156 -0.691723 11 O s 98 -0.684935 7 C py
36 -0.650116 3 C s 51 -0.635638 4 C s
Vector 67 Occ=0.000000D+00 E= 1.997281D-01
MO Center= -5.7D-01, -1.3D+00, -7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.091786 1 C s 82 -1.001330 6 C px
113 -0.973451 8 N py 22 0.824059 2 C px
97 -0.815425 7 C px 21 -0.749334 2 C s
98 -0.743581 7 C py 68 -0.737791 5 C py
51 0.666617 4 C s 111 0.668689 8 N s
Vector 68 Occ=0.000000D+00 E= 2.178708D-01
MO Center= -1.0D+00, 1.5D+00, 2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.926321 12 N s 173 0.894106 12 N py
186 -0.815371 13 O s 51 0.780148 4 C s
37 -0.740837 3 C px 66 -0.672022 5 C s
187 -0.637347 13 O px 201 -0.628368 14 O s
6 0.624187 1 C s 212 -0.565455 15 H s
Vector 69 Occ=0.000000D+00 E= 2.345202D-01
MO Center= 2.6D-01, 5.4D-02, -6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.123777 5 C s 22 1.622967 2 C px
6 1.493066 1 C s 36 -1.337085 3 C s
7 1.280659 1 C px 83 -1.278230 6 C py
21 -1.071249 2 C s 37 -1.032982 3 C px
52 -1.024723 4 C px 67 -0.955847 5 C px
Vector 70 Occ=0.000000D+00 E= 2.417607D-01
MO Center= 3.8D-01, 2.7D-01, -6.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.682610 3 C s 96 -1.571744 7 C s
52 1.112402 4 C px 81 1.113589 6 C s
82 -1.018786 6 C px 97 -0.857813 7 C px
218 -0.771039 18 H s 51 -0.704049 4 C s
37 0.572491 3 C px 8 0.545339 1 C py
Vector 71 Occ=0.000000D+00 E= 2.591982D-01
MO Center= -4.0D-02, 4.6D-01, 6.5D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.795576 7 C s 66 -1.250244 5 C s
82 1.145128 6 C px 36 -0.869145 3 C s
23 0.756355 2 C py 172 0.746742 12 N px
38 0.698079 3 C py 201 -0.657844 14 O s
22 0.611730 2 C px 186 0.582380 13 O s
Vector 72 Occ=0.000000D+00 E= 2.819028D-01
MO Center= -2.4D-01, -1.4D+00, -5.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.481770 3 C s 114 1.211029 8 N pz
126 0.966377 9 O s 52 0.919866 4 C px
141 -0.919850 10 O s 66 -0.906799 5 C s
81 -0.846883 6 C s 23 -0.741122 2 C py
21 0.658986 2 C s 97 0.661915 7 C px
Vector 73 Occ=0.000000D+00 E= 3.359805D-01
MO Center= 5.3D-01, -6.3D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.745591 6 C s 97 -1.948039 7 C px
23 1.570082 2 C py 68 1.327901 5 C py
36 -1.289870 3 C s 51 -1.249115 4 C s
114 0.859133 8 N pz 37 0.811784 3 C px
141 -0.776655 10 O s 83 0.745464 6 C py
Vector 74 Occ=0.000000D+00 E= 3.719746D-01
MO Center= 3.0D-03, 7.8D-02, -1.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.211191 4 C s 67 2.952459 5 C px
81 2.947810 6 C s 96 -2.904563 7 C s
66 -2.824581 5 C s 22 2.722717 2 C px
36 -2.589935 3 C s 37 -2.463810 3 C px
53 -2.292284 4 C py 83 2.110562 6 C py
Vector 75 Occ=0.000000D+00 E= 3.809066D-01
MO Center= 1.1D-02, 2.6D-01, -2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.587984 2 C s 38 3.212963 3 C py
22 2.784931 2 C px 66 -2.156531 5 C s
37 2.134582 3 C px 23 2.068236 2 C py
52 1.771834 4 C px 98 -1.754747 7 C py
53 -1.598605 4 C py 172 -1.598143 12 N px
Vector 76 Occ=0.000000D+00 E= 3.833010D-01
MO Center= 6.1D-01, 1.2D-01, -5.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.872393 2 C py 97 -2.648284 7 C px
82 -2.610425 6 C px 68 -2.575969 5 C py
52 2.318350 4 C px 37 2.038548 3 C px
98 1.954117 7 C py 83 -1.775469 6 C py
53 -1.225390 4 C py 21 -1.172513 2 C s
Vector 77 Occ=0.000000D+00 E= 4.373005D-01
MO Center= 2.9D-01, -3.4D-02, -9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425360 2 C pz 50 0.412240 4 C pz
95 0.409221 7 C pz 35 0.388341 3 C pz
96 -0.384464 7 C s 80 0.379111 6 C pz
99 -0.358153 7 C pz 9 -0.332758 1 C pz
51 0.331349 4 C s 65 0.329773 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.461422D-01
MO Center= -8.6D-01, 1.4D-02, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.342712 7 C s 36 -1.112842 3 C s
38 -0.942328 3 C py 113 -0.890954 8 N py
173 -0.847393 12 N py 98 -0.838621 7 C py
37 0.821697 3 C px 97 -0.724007 7 C px
8 -0.691502 1 C py 23 0.553451 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489497D-01
MO Center= 3.2D-01, 1.1D-01, -3.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.147416 2 C s 98 -0.753833 7 C py
22 0.741345 2 C px 36 0.583031 3 C s
96 0.576799 7 C s 66 0.569294 5 C s
173 0.555298 12 N py 38 0.546528 3 C py
92 -0.501831 7 C s 32 -0.490455 3 C s
Vector 80 Occ=0.000000D+00 E= 4.720697D-01
MO Center= 6.6D-01, 8.8D-03, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.105099 5 C px 81 1.490576 6 C s
51 1.381205 4 C s 36 -1.359586 3 C s
156 -1.055218 11 O s 96 -0.979936 7 C s
83 0.911293 6 C py 53 -0.806357 4 C py
82 -0.761830 6 C px 52 -0.560458 4 C px
Vector 81 Occ=0.000000D+00 E= 4.872637D-01
MO Center= -2.0D-01, -7.8D-02, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.255640 5 C px 51 0.833698 4 C s
9 0.824356 1 C pz 81 0.821975 6 C s
96 -0.818275 7 C s 53 -0.669952 4 C py
82 -0.601586 6 C px 156 -0.593120 11 O s
36 -0.502450 3 C s 5 -0.413340 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.964158D-01
MO Center= 4.5D-01, -2.6D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.891159 7 C py 37 0.741351 3 C px
52 0.730706 4 C px 23 0.605663 2 C py
173 -0.483830 12 N py 7 0.463944 1 C px
113 0.437316 8 N py 114 0.391790 8 N pz
66 0.367586 5 C s 51 -0.357737 4 C s
Vector 83 Occ=0.000000D+00 E= 5.058455D-01
MO Center= 2.3D-01, 3.1D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.985882 3 C py 23 0.656469 2 C py
82 -0.568879 6 C px 51 0.562699 4 C s
84 0.530017 6 C pz 97 -0.506564 7 C px
53 -0.491158 4 C py 80 -0.475372 6 C pz
173 0.464562 12 N py 81 0.424716 6 C s
center of mass
--------------
x = 0.03026198 y = 0.01364620 z = -0.01409370
moments of inertia (a.u.)
------------------
3204.779034774316 -11.047218010268 29.024403168767
-11.047218010268 1916.540723644965 -64.414638904784
29.024403168767 -64.414638904784 4901.977728100130
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.209140 -0.685794 -0.685794 2.580729
1 0 1 0 0.371694 -0.799770 -0.799770 1.971234
1 0 0 1 -0.120178 0.761055 0.761055 -1.642288
2 2 0 0 -52.132327 -516.251412 -516.251412 980.370496
2 1 1 0 4.196263 -4.545811 -4.545811 13.287886
2 1 0 1 -1.278802 7.735468 7.735468 -16.749737
2 0 2 0 -71.159791 -820.069420 -820.069420 1568.979049
2 0 1 1 -0.404354 -16.100553 -16.100553 31.796752
2 0 0 2 -58.955917 -58.333295 -58.333295 57.710674
Line search:
step= 1.00 grad=-3.2D-04 hess= 7.3D-05 energy= -754.981809 mode=downhill
new step= 2.17 predicted energy= -754.981910
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29915760 -0.10411069 -0.00007651
2 C 6.0000 -0.79313696 -0.01374960 -0.02773225
3 C 6.0000 -0.04035596 1.18561810 -0.01035871
4 C 6.0000 1.35953855 1.23478676 -0.08098797
5 C 6.0000 2.09722393 0.05126667 -0.11365102
6 C 6.0000 1.41788540 -1.17214529 -0.05613968
7 C 6.0000 0.02486096 -1.17231274 -0.04638158
8 N 7.0000 -0.57790954 -2.54103888 -0.04910647
9 O 8.0000 -1.37016855 -2.81607079 -0.96174273
10 O 8.0000 -0.21322756 -3.30757007 0.84979169
11 O 8.0000 3.45635450 0.01852645 -0.17308664
12 N 7.0000 -0.68640100 2.53362859 0.11757211
13 O 8.0000 -1.91003966 2.59727619 0.31991465
14 O 8.0000 0.06195037 3.52370925 0.04178607
15 H 1.0000 -2.75900392 0.73439033 -0.53205088
16 H 1.0000 -2.65893777 -0.02594939 1.04030853
17 H 1.0000 -2.64272692 -1.05710527 -0.41338009
18 H 1.0000 1.82933193 2.22083421 -0.07906939
19 H 1.0000 1.97197649 -2.11179317 -0.03133709
20 H 1.0000 3.79773940 0.93496228 -0.20881908
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 886.2571374948
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.8124945431 1.5619615772 -2.1613752988
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 80.7
Time prior to 1st pass: 80.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9803008421 -1.64D+03 6.19D-04 6.17D-03 81.6
d= 0,ls=0.0,diis 2 -754.9818763062 -1.58D-03 1.66D-04 2.83D-04 82.6
d= 0,ls=0.0,diis 3 -754.9816674473 2.09D-04 1.55D-04 2.29D-03 83.5
d= 0,ls=0.0,diis 4 -754.9818818455 -2.14D-04 4.91D-05 2.51D-04 84.4
d= 0,ls=0.0,diis 5 -754.9819051360 -2.33D-05 1.58D-05 3.12D-05 85.4
d= 0,ls=0.0,diis 6 -754.9819083225 -3.19D-06 3.51D-06 6.48D-07 86.3
d= 0,ls=0.0,diis 7 -754.9819083547 -3.22D-08 2.08D-06 3.82D-07 87.3
Total DFT energy = -754.981908354744
One electron energy = -2790.030075609347
Coulomb energy = 1244.659074656257
Exchange-Corr. energy = -95.868044896501
Nuclear repulsion energy = 886.257137494846
Numeric. integr. density = 101.999981517729
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.911881D+00
MO Center= -2.3D+00, -1.0D-01, -6.6D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992552 1 C s
Vector 15 Occ=2.000000D+00 E=-1.138287D+00
MO Center= -6.7D-01, -2.8D+00, -4.5D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350879 8 N s 111 0.243621 8 N s
137 0.235528 10 O s 122 0.230925 9 O s
141 0.192819 10 O s 126 0.191701 9 O s
106 -0.163804 8 N s
Vector 16 Occ=2.000000D+00 E=-1.131875D+00
MO Center= -8.0D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.350945 12 N s 171 0.234896 12 N s
182 0.233633 13 O s 197 0.233231 14 O s
186 0.197039 13 O s 201 0.188512 14 O s
166 -0.162886 12 N s
Vector 17 Occ=2.000000D+00 E=-1.008599D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469128 11 O s 152 0.437198 11 O s
151 -0.201055 11 O s 62 0.159496 5 C s
Vector 18 Occ=2.000000D+00 E=-9.773103D-01
MO Center= -7.2D-01, -2.9D+00, -6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.318239 9 O s 137 -0.314171 10 O s
126 0.299123 9 O s 141 -0.293025 10 O s
110 -0.265994 8 N pz 108 -0.171444 8 N px
Vector 19 Occ=2.000000D+00 E=-9.699041D-01
MO Center= -8.3D-01, 2.8D+00, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.318298 14 O s 182 -0.315160 13 O s
186 -0.316219 13 O s 197 0.312441 14 O s
168 0.290168 12 N px
Vector 20 Occ=2.000000D+00 E=-8.351962D-01
MO Center= 3.0D-01, -4.1D-02, -4.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.206450 7 C s 32 0.195695 3 C s
17 0.194262 2 C s 77 0.151489 6 C s
Vector 21 Occ=2.000000D+00 E=-7.639488D-01
MO Center= 8.7D-02, 5.0D-02, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.229134 3 C s 92 -0.218401 7 C s
169 -0.167775 12 N py 109 -0.164480 8 N py
36 0.151604 3 C s
Vector 22 Occ=2.000000D+00 E=-7.391305D-01
MO Center= 5.1D-01, -5.2D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.223427 5 C s 17 -0.198418 2 C s
77 0.165187 6 C s 66 0.156062 5 C s
47 0.151339 4 C s
Vector 23 Occ=2.000000D+00 E=-6.852758D-01
MO Center= -7.7D-01, -2.7D-02, 7.5D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206892 1 C s 6 0.202070 1 C s
171 -0.168361 12 N s 111 -0.165417 8 N s
169 0.161900 12 N py 109 -0.158326 8 N py
17 0.155897 2 C s
Vector 24 Occ=2.000000D+00 E=-6.530296D-01
MO Center= 8.6D-01, 2.8D-01, -4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241373 4 C s 51 0.217657 4 C s
77 -0.211938 6 C s 64 0.209124 5 C py
171 -0.182108 12 N s 81 -0.179195 6 C s
Vector 25 Occ=2.000000D+00 E=-6.277637D-01
MO Center= -5.5D-01, -1.3D-01, -2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.245090 1 C s 2 0.227389 1 C s
18 -0.193727 2 C px 94 -0.171340 7 C py
34 0.161029 3 C py
Vector 26 Occ=2.000000D+00 E=-5.781962D-01
MO Center= 1.3D+00, -3.5D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267780 11 O px 93 0.189994 7 C px
154 0.182206 11 O py 6 0.158376 1 C s
62 -0.158552 5 C s 81 0.159137 6 C s
221 0.153581 20 H s
Vector 27 Occ=2.000000D+00 E=-5.444764D-01
MO Center= -2.4D-01, 7.2D-01, 4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318157 12 N s 186 -0.266873 13 O s
201 -0.262394 14 O s 167 0.203550 12 N s
111 -0.184237 8 N s 19 -0.182438 2 C py
141 0.172760 10 O s 197 -0.161995 14 O s
182 -0.158070 13 O s 183 0.158523 13 O px
Vector 28 Occ=2.000000D+00 E=-5.225918D-01
MO Center= 1.9D-01, -8.7D-01, -3.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.270818 10 O s 126 -0.258217 9 O s
111 0.251609 8 N s 186 -0.188624 13 O s
63 -0.173253 5 C px 109 -0.167707 8 N py
107 0.163921 8 N s 140 -0.162961 10 O pz
153 0.158947 11 O px 137 -0.157320 10 O s
Vector 29 Occ=2.000000D+00 E=-5.007024D-01
MO Center= -1.0D-02, -9.6D-01, -6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.291583 8 N px 110 -0.177745 8 N pz
33 -0.172145 3 C px 64 0.171361 5 C py
48 0.163960 4 C px 138 0.163683 10 O px
125 -0.158117 9 O pz 112 0.154639 8 N px
Vector 30 Occ=2.000000D+00 E=-4.868289D-01
MO Center= 4.8D-02, 1.3D+00, 1.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.277734 14 O s 169 0.267109 12 N py
33 0.185630 3 C px 170 0.180331 12 N pz
198 -0.178530 14 O px 48 -0.161832 4 C px
Vector 31 Occ=2.000000D+00 E=-4.850522D-01
MO Center= -5.4D-01, 2.4D+00, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.445860 12 N pz 174 0.235962 12 N pz
185 0.227667 13 O pz 200 0.217297 14 O pz
Vector 32 Occ=2.000000D+00 E=-4.768247D-01
MO Center= -2.3D-02, -6.9D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.280164 8 N py 126 0.212967 9 O s
94 -0.183270 7 C py 19 0.180339 2 C py
49 -0.180180 4 C py 123 -0.160017 9 O px
Vector 33 Occ=2.000000D+00 E=-4.677043D-01
MO Center= -3.2D-01, -2.0D+00, 9.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.342507 10 O s 110 0.315108 8 N pz
126 0.258731 9 O s 139 0.229862 10 O py
123 -0.209974 9 O px 137 -0.167558 10 O s
140 -0.168171 10 O pz
Vector 34 Occ=2.000000D+00 E=-4.650460D-01
MO Center= 3.1D-04, -1.4D-01, 2.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.218466 13 O s 183 -0.215403 13 O px
168 0.214248 12 N px 78 -0.163525 6 C px
81 -0.160320 6 C s 219 -0.160590 19 H s
79 0.158141 6 C py 108 0.152621 8 N px
126 0.152726 9 O s
Vector 35 Occ=2.000000D+00 E=-4.498486D-01
MO Center= -3.2D-01, 1.5D+00, 7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.257763 12 N px 183 -0.248178 13 O px
199 -0.238272 14 O py 201 -0.231205 14 O s
186 0.225424 13 O s 21 0.173254 2 C s
Vector 36 Occ=2.000000D+00 E=-4.376947D-01
MO Center= 1.8D-01, -1.0D+00, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.248821 8 N px 78 0.223260 6 C px
93 -0.217679 7 C px 153 0.190352 11 O px
125 -0.185917 9 O pz 19 -0.173260 2 C py
63 -0.161853 5 C px 64 -0.160343 5 C py
140 -0.155919 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.027301D-01
MO Center= 7.1D-01, -3.6D-03, -2.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259101 5 C pz 155 0.256207 11 O pz
5 0.189696 1 C pz 20 0.173576 2 C pz
159 0.165913 11 O pz 80 0.162562 6 C pz
50 0.151162 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.921781D-01
MO Center= 8.6D-01, -3.5D-02, -9.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.228556 6 C py 4 0.204360 1 C py
154 -0.202723 11 O py 49 0.195049 4 C py
64 -0.161958 5 C py 217 0.161438 18 H s
219 -0.155701 19 H s
Vector 39 Occ=2.000000D+00 E=-3.818960D-01
MO Center= -3.6D-01, -1.6D-02, 5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.334199 1 C pz 155 -0.277028 11 O pz
65 -0.213974 5 C pz 213 0.188790 16 H s
159 -0.186580 11 O pz 9 0.167300 1 C pz
20 0.150564 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672183D-01
MO Center= -4.4D-01, 1.7D-02, -4.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.346319 2 C px 3 0.327953 1 C px
78 -0.199508 6 C px 7 0.188009 1 C px
93 0.169118 7 C px 49 -0.154183 4 C py
51 0.153095 4 C s
Vector 41 Occ=2.000000D+00 E=-3.542155D-01
MO Center= -1.2D+00, -2.7D-02, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.336018 1 C py 211 0.191400 15 H s
215 -0.179908 17 H s 8 0.168672 1 C py
19 -0.163809 2 C py
Vector 42 Occ=2.000000D+00 E=-3.512497D-01
MO Center= 2.0D+00, 6.4D-02, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.370876 11 O py 153 -0.243543 11 O px
158 0.227800 11 O py 48 -0.205769 4 C px
156 -0.204672 11 O s 64 -0.184802 5 C py
157 -0.183529 11 O px 51 -0.170075 4 C s
33 0.150238 3 C px
Vector 43 Occ=2.000000D+00 E=-3.228841D-01
MO Center= 5.1D-01, -1.4D-01, 1.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348076 11 O pz 159 0.251910 11 O pz
95 -0.233879 7 C pz 5 0.199902 1 C pz
35 -0.200394 3 C pz 20 -0.168126 2 C pz
99 -0.154597 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.865050D-01
MO Center= -5.6D-01, -2.2D+00, 4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.401820 10 O px 142 0.274459 10 O px
125 0.270705 9 O pz 123 -0.268277 9 O px
129 0.195319 9 O pz 140 -0.182160 10 O pz
127 -0.177787 9 O px
Vector 45 Occ=2.000000D+00 E=-2.845134D-01
MO Center= -5.9D-01, 2.0D-01, 3.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.341643 13 O pz 189 0.237589 13 O pz
123 0.232428 9 O px 200 -0.228321 14 O pz
140 0.194490 10 O pz 95 0.175982 7 C pz
35 -0.171591 3 C pz 127 0.162777 9 O px
204 -0.162219 14 O pz 50 -0.159424 4 C pz
Vector 46 Occ=2.000000D+00 E=-2.792959D-01
MO Center= -3.3D-01, 1.6D+00, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.417057 14 O pz 185 -0.296145 13 O pz
204 0.291453 14 O pz 189 -0.206858 13 O pz
35 -0.189077 3 C pz 50 -0.152283 4 C pz
Vector 47 Occ=2.000000D+00 E=-2.708393D-01
MO Center= -6.8D-01, 3.2D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.297206 9 O py 199 -0.273824 14 O py
184 -0.258165 13 O py 139 0.247654 10 O py
128 0.208654 9 O py 198 0.209092 14 O px
36 -0.203827 3 C s 203 -0.188442 14 O py
188 -0.179536 13 O py 143 0.177596 10 O py
Vector 48 Occ=2.000000D+00 E=-2.602694D-01
MO Center= -6.4D-01, -1.8D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.329964 9 O py 199 0.274964 14 O py
139 0.265256 10 O py 128 0.234712 9 O py
198 -0.208844 14 O px 184 0.198544 13 O py
143 0.193139 10 O py 203 0.193429 14 O py
94 0.181619 7 C py 34 0.166337 3 C py
Vector 49 Occ=2.000000D+00 E=-2.456096D-01
MO Center= -6.7D-01, 5.2D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.383443 13 O py 198 0.274123 14 O px
188 0.261675 13 O py 124 -0.197233 9 O py
202 0.187368 14 O px 139 0.183003 10 O py
138 0.178687 10 O px 125 0.157228 9 O pz
80 -0.155876 6 C pz
Vector 50 Occ=2.000000D+00 E=-2.442877D-01
MO Center= -4.8D-01, -7.8D-03, 8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.331934 13 O py 198 0.270554 14 O px
124 0.242854 9 O py 188 0.224913 13 O py
139 -0.200900 10 O py 202 0.188442 14 O px
80 0.181516 6 C pz 138 -0.180965 10 O px
140 -0.175201 10 O pz 128 0.164366 9 O py
Vector 51 Occ=2.000000D+00 E=-2.292510D-01
MO Center= 9.2D-01, -5.4D-03, -8.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.332503 11 O pz 20 0.294196 2 C pz
159 0.262651 11 O pz 50 -0.242593 4 C pz
65 -0.239192 5 C pz 24 0.208650 2 C pz
54 -0.188990 4 C pz 80 -0.159239 6 C pz
95 0.152173 7 C pz
Vector 52 Occ=0.000000D+00 E=-1.304414D-01
MO Center= -2.8D-01, 1.6D+00, 7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.386934 12 N pz 185 -0.325890 13 O pz
200 -0.308415 14 O pz 174 0.281992 12 N pz
189 -0.272643 13 O pz 204 -0.265172 14 O pz
54 -0.228469 4 C pz 80 0.227687 6 C pz
84 0.225315 6 C pz 50 -0.209427 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.214697D-01
MO Center= -6.4D-01, -2.0D+00, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.362684 8 N px 123 -0.277089 9 O px
110 -0.272785 8 N pz 138 -0.267552 10 O px
127 -0.241316 9 O px 114 -0.236821 8 N pz
142 -0.233976 10 O px 112 0.230565 8 N px
140 0.213196 10 O pz 125 0.210471 9 O pz
Vector 54 Occ=0.000000D+00 E=-5.970195D-02
MO Center= 3.7D-01, -3.8D-01, -5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.415279 7 C pz 95 0.403585 7 C pz
54 0.352403 4 C pz 50 0.281287 4 C pz
24 -0.279545 2 C pz 20 -0.257488 2 C pz
65 -0.248003 5 C pz 69 -0.244895 5 C pz
112 0.173864 8 N px 108 0.172857 8 N px
Vector 55 Occ=0.000000D+00 E=-4.828783D-02
MO Center= 4.3D-01, 6.7D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.379294 3 C pz 35 0.354469 3 C pz
84 0.354529 6 C pz 69 -0.344478 5 C pz
65 -0.331195 5 C pz 170 -0.329523 12 N pz
80 0.271913 6 C pz 174 -0.259792 12 N pz
24 -0.253059 2 C pz 20 -0.238062 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.063211D-02
MO Center= 3.5D+00, 1.1D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.284500 20 H s 156 -0.956696 11 O s
53 -0.566891 4 C py 218 0.484269 18 H s
158 -0.433543 11 O py 66 -0.357722 5 C s
154 -0.303160 11 O py 67 0.285934 5 C px
68 -0.241937 5 C py 221 0.179258 20 H s
Vector 57 Occ=0.000000D+00 E= 2.568864D-02
MO Center= 3.4D-01, -4.7D-02, -2.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.850317 8 N s 171 0.774086 12 N s
96 -0.697047 7 C s 220 0.603779 19 H s
218 0.560362 18 H s 6 0.525457 1 C s
66 -0.523903 5 C s 36 -0.488496 3 C s
156 0.322839 11 O s 98 0.290844 7 C py
Vector 58 Occ=0.000000D+00 E= 7.016175D-02
MO Center= 4.9D-01, 2.7D-02, -2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.588973 16 H s 69 0.454092 5 C pz
54 -0.449113 4 C pz 220 -0.421385 19 H s
84 -0.404049 6 C pz 39 0.366232 3 C pz
65 0.353699 5 C pz 9 -0.342806 1 C pz
99 0.308332 7 C pz 50 -0.287698 4 C pz
Vector 59 Occ=0.000000D+00 E= 8.335250D-02
MO Center= 5.0D-01, 1.1D-01, -5.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.868129 19 H s 218 0.836474 18 H s
171 0.780240 12 N s 111 -0.722980 8 N s
212 0.556202 15 H s 83 -0.538843 6 C py
51 -0.488369 4 C s 81 0.440556 6 C s
53 -0.409864 4 C py 156 0.350362 11 O s
Vector 60 Occ=0.000000D+00 E= 9.079086D-02
MO Center= 1.5D-02, -1.4D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.227446 1 C s 220 -1.091964 19 H s
214 -0.866658 16 H s 218 -0.842915 18 H s
82 0.592340 6 C px 53 0.585118 4 C py
83 -0.569403 6 C py 38 -0.550101 3 C py
97 0.469297 7 C px 212 -0.467554 15 H s
Vector 61 Occ=0.000000D+00 E= 1.077418D-01
MO Center= -1.3D+00, -1.1D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.691913 1 C s 214 -1.081601 16 H s
212 -0.989031 15 H s 111 -0.880111 8 N s
218 0.631072 18 H s 220 0.533204 19 H s
171 -0.411277 12 N s 21 -0.402453 2 C s
7 -0.394439 1 C px 216 -0.393966 17 H s
Vector 62 Occ=0.000000D+00 E= 1.327452D-01
MO Center= -1.7D+00, -3.3D-02, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.266841 17 H s 212 -1.014466 15 H s
8 0.965999 1 C py 96 0.963067 7 C s
36 -0.807513 3 C s 171 0.669354 12 N s
6 -0.552322 1 C s 82 0.446110 6 C px
51 0.413435 4 C s 111 -0.376590 8 N s
Vector 63 Occ=0.000000D+00 E= 1.474154D-01
MO Center= 4.9D-01, -6.0D-01, -7.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.264275 19 H s 111 -1.137519 8 N s
51 0.967106 4 C s 81 -0.939023 6 C s
218 -0.937883 18 H s 83 0.875991 6 C py
98 -0.698375 7 C py 216 -0.673858 17 H s
171 0.634508 12 N s 96 0.583185 7 C s
Vector 64 Occ=0.000000D+00 E= 1.528541D-01
MO Center= -1.8D+00, 1.5D-01, 9.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.239778 16 H s 9 1.134981 1 C pz
212 0.938166 15 H s 216 0.847442 17 H s
6 -0.609414 1 C s 171 0.568617 12 N s
51 0.534642 4 C s 218 -0.529633 18 H s
24 -0.402476 2 C pz 5 0.386115 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.681356D-01
MO Center= -5.6D-01, 2.3D-03, -7.7D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.513196 2 C s 7 -1.328171 1 C px
22 -1.168868 2 C px 66 1.135939 5 C s
6 -1.011953 1 C s 67 -0.845930 5 C px
81 -0.762149 6 C s 53 0.736051 4 C py
83 -0.727516 6 C py 96 -0.606867 7 C s
Vector 66 Occ=0.000000D+00 E= 1.694336D-01
MO Center= 1.3D+00, 6.9D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.305194 5 C s 21 1.222838 2 C s
67 0.887123 5 C px 96 -0.877083 7 C s
218 0.822421 18 H s 98 -0.725932 7 C py
156 -0.714603 11 O s 22 0.696588 2 C px
82 -0.672401 6 C px 51 -0.661317 4 C s
Vector 67 Occ=0.000000D+00 E= 1.993344D-01
MO Center= -5.4D-01, -1.3D+00, -7.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.036522 1 C s 82 -0.998628 6 C px
113 -0.981687 8 N py 22 0.808537 2 C px
97 -0.797269 7 C px 98 -0.770377 7 C py
68 -0.720717 5 C py 21 -0.686371 2 C s
111 0.660679 8 N s 141 -0.646181 10 O s
Vector 68 Occ=0.000000D+00 E= 2.142158D-01
MO Center= -1.0D+00, 1.5D+00, 2.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.890724 12 N s 173 0.868232 12 N py
186 -0.795447 13 O s 51 0.788744 4 C s
37 -0.735692 3 C px 6 0.692520 1 C s
66 -0.625488 5 C s 187 -0.622720 13 O px
201 -0.595616 14 O s 212 -0.568451 15 H s
Vector 69 Occ=0.000000D+00 E= 2.343225D-01
MO Center= 2.7D-01, 3.5D-02, -6.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.184655 5 C s 22 1.617119 2 C px
6 1.474621 1 C s 36 -1.408771 3 C s
83 -1.304009 6 C py 7 1.278639 1 C px
21 -1.049925 2 C s 52 -1.055075 4 C px
37 -1.028772 3 C px 67 -0.945678 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410504D-01
MO Center= 3.7D-01, 2.4D-01, -5.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.579093 3 C s 96 -1.576276 7 C s
52 1.063687 4 C px 81 1.068430 6 C s
82 -1.031035 6 C px 97 -0.870793 7 C px
218 -0.797041 18 H s 51 -0.681449 4 C s
53 0.561155 4 C py 37 0.540350 3 C px
Vector 71 Occ=0.000000D+00 E= 2.584706D-01
MO Center= -5.7D-02, 4.4D-01, -3.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.825907 7 C s 66 -1.227087 5 C s
82 1.151209 6 C px 36 -0.908978 3 C s
23 0.780018 2 C py 172 0.738939 12 N px
38 0.694493 3 C py 201 -0.647605 14 O s
22 0.582723 2 C px 186 0.579366 13 O s
Vector 72 Occ=0.000000D+00 E= 2.811395D-01
MO Center= -2.2D-01, -1.4D+00, -5.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.488795 3 C s 114 1.191116 8 N pz
52 0.941592 4 C px 126 0.945491 9 O s
66 -0.931400 5 C s 141 -0.921690 10 O s
81 -0.852097 6 C s 23 -0.728275 2 C py
97 0.657011 7 C px 21 0.642106 2 C s
Vector 73 Occ=0.000000D+00 E= 3.366032D-01
MO Center= 5.4D-01, -6.2D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.732632 6 C s 97 -1.926693 7 C px
23 1.580342 2 C py 68 1.339895 5 C py
51 -1.307359 4 C s 36 -1.253813 3 C s
37 0.848799 3 C px 114 0.840486 8 N pz
141 -0.774063 10 O s 83 0.736161 6 C py
Vector 74 Occ=0.000000D+00 E= 3.717256D-01
MO Center= 2.0D-03, 6.8D-02, -1.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.194299 4 C s 67 2.939979 5 C px
81 2.943423 6 C s 96 -2.867026 7 C s
66 -2.786833 5 C s 22 2.652949 2 C px
36 -2.571448 3 C s 37 -2.523962 3 C px
53 -2.227481 4 C py 83 2.127010 6 C py
Vector 75 Occ=0.000000D+00 E= 3.804691D-01
MO Center= -5.9D-02, 2.9D-01, -2.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.748549 2 C s 38 3.145807 3 C py
22 2.955335 2 C px 66 -2.291123 5 C s
98 -2.050411 7 C py 37 1.756337 3 C px
23 1.630758 2 C py 172 -1.516384 12 N px
53 -1.489055 4 C py 52 1.404482 4 C px
Vector 76 Occ=0.000000D+00 E= 3.835076D-01
MO Center= 6.7D-01, 5.2D-02, -6.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.079413 2 C py 97 -2.764112 7 C px
82 -2.733797 6 C px 68 -2.655738 5 C py
52 2.490318 4 C px 37 2.228884 3 C px
98 1.673148 7 C py 83 -1.659313 6 C py
53 -1.463095 4 C py 38 1.125157 3 C py
Vector 77 Occ=0.000000D+00 E= 4.374057D-01
MO Center= 3.0D-01, -3.5D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426436 2 C pz 50 0.412674 4 C pz
95 0.412705 7 C pz 35 0.387802 3 C pz
80 0.380656 6 C pz 99 -0.360281 7 C pz
9 -0.335093 1 C pz 96 -0.336294 7 C s
65 0.330554 5 C pz 37 -0.319601 3 C px
Vector 78 Occ=0.000000D+00 E= 4.460161D-01
MO Center= -8.6D-01, -9.7D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.394782 7 C s 36 -1.046479 3 C s
113 -0.919696 8 N py 38 -0.888933 3 C py
98 -0.856103 7 C py 37 0.850588 3 C px
173 -0.818000 12 N py 97 -0.734922 7 C px
8 -0.697441 1 C py 23 0.574733 2 C py
Vector 79 Occ=0.000000D+00 E= 4.491771D-01
MO Center= 3.1D-01, 1.9D-01, -9.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.171068 2 C s 22 0.765559 2 C px
98 -0.724712 7 C py 36 0.622128 3 C s
38 0.609140 3 C py 173 0.593769 12 N py
66 0.554389 5 C s 32 -0.507512 3 C s
96 0.508085 7 C s 92 -0.485318 7 C s
Vector 80 Occ=0.000000D+00 E= 4.720140D-01
MO Center= 6.5D-01, 2.6D-02, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.112946 5 C px 81 1.491973 6 C s
51 1.380379 4 C s 36 -1.371947 3 C s
156 -1.058128 11 O s 96 -0.965500 7 C s
83 0.911050 6 C py 53 -0.813371 4 C py
82 -0.768460 6 C px 52 -0.552681 4 C px
Vector 81 Occ=0.000000D+00 E= 4.868207D-01
MO Center= -2.1D-01, -9.1D-02, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.245508 5 C px 51 0.840508 4 C s
9 0.831660 1 C pz 81 0.818903 6 C s
96 -0.814841 7 C s 53 -0.664691 4 C py
156 -0.587443 11 O s 82 -0.583040 6 C px
36 -0.499191 3 C s 5 -0.419674 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.965392D-01
MO Center= 4.5D-01, -2.6D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.914909 7 C py 37 0.740276 3 C px
52 0.725067 4 C px 23 0.617016 2 C py
173 -0.484106 12 N py 7 0.448526 1 C px
113 0.441878 8 N py 114 0.400255 8 N pz
66 0.388426 5 C s 126 0.361916 9 O s
Vector 83 Occ=0.000000D+00 E= 5.066191D-01
MO Center= 2.5D-01, 3.1D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.949557 3 C py 51 0.590279 4 C s
23 0.580096 2 C py 82 -0.568867 6 C px
84 0.523031 6 C pz 97 -0.482589 7 C px
53 -0.476609 4 C py 80 -0.474090 6 C pz
173 0.473926 12 N py 81 0.433657 6 C s
center of mass
--------------
x = 0.03273748 y = 0.00919068 z = -0.01970660
moments of inertia (a.u.)
------------------
3212.392783940419 -8.026053562827 28.258511239943
-8.026053562827 1913.470056390369 -70.087726230617
28.258511239943 -70.087726230617 4907.296703067085
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.197173 -0.807661 -0.807661 2.812495
1 0 1 0 0.381537 -0.590212 -0.590212 1.561962
1 0 0 1 -0.103680 1.028847 1.028847 -2.161375
2 2 0 0 -52.079206 -515.592388 -515.592388 979.105571
2 1 1 0 4.206626 -3.714267 -3.714267 11.635160
2 1 0 1 -1.209711 7.559442 7.559442 -16.328596
2 0 2 0 -71.232083 -822.096705 -822.096705 1572.961326
2 0 1 1 -0.455264 -17.490599 -17.490599 34.525935
2 0 0 2 -58.965986 -58.236806 -58.236806 57.507627
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.344778 -0.196741 -0.000145 -0.001390 -0.001377 -0.004128
2 C -1.498812 -0.025983 -0.052406 -0.000999 0.001751 0.002722
3 C -0.076262 2.240493 -0.019575 0.001065 -0.003979 -0.001112
4 C 2.569155 2.333409 -0.153045 0.003571 -0.001223 -0.001091
5 C 3.963179 0.096880 -0.214769 -0.002859 -0.001415 -0.000320
6 C 2.679415 -2.215033 -0.106089 0.000477 0.001451 -0.000029
7 C 0.046980 -2.215350 -0.087648 0.002136 0.002511 0.000476
8 N -1.092091 -4.801867 -0.092798 0.001726 -0.004041 0.000775
9 O -2.589243 -5.321602 -1.817430 -0.000378 -0.000304 -0.000984
10 O -0.402942 -6.250401 1.605873 -0.001203 0.000749 0.000183
11 O 6.531563 0.035010 -0.327086 -0.001676 0.002307 0.000206
12 N -1.297110 4.787864 0.222179 0.000131 0.000486 -0.001010
13 O -3.609452 4.908140 0.604551 -0.004311 0.000465 0.000254
14 O 0.117069 6.658845 0.078964 0.003000 0.001334 0.000998
15 H -5.213761 1.387796 -1.005430 0.000620 0.000388 0.002695
16 H -5.024664 -0.049037 1.965898 0.000841 -0.000316 -0.001167
17 H -4.994030 -1.997639 -0.781175 0.000142 0.001541 0.001446
18 H 3.456936 4.196768 -0.149419 -0.001054 -0.000054 0.000276
19 H 3.726495 -3.990710 -0.059219 -0.000428 0.000621 -0.000022
20 H 7.176687 1.766823 -0.394611 0.000589 -0.000895 -0.000170
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.14 |
----------------------------------------
| WALL | 0.00 | 2.15 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -754.98190835 -3.5D-04 0.00431 0.00100 0.03845 0.12076 93.1
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 1.50898 -0.00025
2 Stretch 1 15 1.09432 -0.00127
3 Stretch 1 16 1.10361 -0.00140
4 Stretch 1 17 1.09410 -0.00193
5 Stretch 2 3 1.41614 -0.00134
6 Stretch 2 7 1.41836 0.00118
7 Stretch 3 4 1.40254 -0.00018
8 Stretch 3 12 1.50029 0.00258
9 Stretch 4 5 1.39498 -0.00284
10 Stretch 4 18 1.09224 -0.00050
11 Stretch 5 6 1.40055 -0.00199
12 Stretch 5 11 1.36082 -0.00112
13 Stretch 6 7 1.39306 -0.00114
14 Stretch 6 19 1.09113 -0.00075
15 Stretch 7 8 1.49558 0.00323
16 Stretch 8 9 1.23944 0.00103
17 Stretch 8 10 1.23636 -0.00069
18 Stretch 11 20 0.97861 -0.00063
19 Stretch 12 13 1.24189 0.00431
20 Stretch 12 14 1.24340 0.00281
21 Bend 1 2 3 125.52220 -0.00000
22 Bend 1 2 7 121.79740 0.00131
23 Bend 2 1 15 111.38259 -0.00004
24 Bend 2 1 16 109.77942 -0.00069
25 Bend 2 1 17 111.01664 0.00071
26 Bend 2 3 4 124.03105 0.00026
27 Bend 2 3 12 122.21557 0.00085
28 Bend 2 7 6 125.21890 -0.00060
29 Bend 2 7 8 121.00663 0.00123
30 Bend 3 2 7 112.66796 -0.00131
31 Bend 3 4 5 119.95070 0.00028
32 Bend 3 4 18 117.44305 -0.00065
33 Bend 3 12 13 118.96187 0.00078
34 Bend 3 12 14 116.81318 -0.00128
35 Bend 4 3 12 113.74065 -0.00111
36 Bend 4 5 6 118.92371 0.00096
37 Bend 4 5 11 123.33900 -0.00100
38 Bend 5 4 18 122.58246 0.00037
39 Bend 5 6 7 119.04074 0.00040
40 Bend 5 6 19 120.45535 -0.00017
41 Bend 5 11 20 109.11573 0.00085
42 Bend 6 5 11 117.72476 0.00004
43 Bend 6 7 8 113.77354 -0.00063
44 Bend 7 6 19 120.49995 -0.00023
45 Bend 7 8 9 117.51897 -0.00009
46 Bend 7 8 10 116.56414 0.00012
47 Bend 9 8 10 125.89604 -0.00002
48 Bend 13 12 14 124.20380 0.00049
49 Bend 15 1 16 105.48680 -0.00029
50 Bend 15 1 17 110.59853 0.00045
51 Bend 16 1 17 108.38695 -0.00021
52 Torsion 1 2 3 4 -177.83271 0.00002
53 Torsion 1 2 3 12 3.54746 0.00004
54 Torsion 1 2 7 6 -179.19091 0.00004
55 Torsion 1 2 7 8 0.43753 0.00001
56 Torsion 2 3 4 5 -2.91563 -0.00008
57 Torsion 2 3 4 18 178.81273 -0.00001
58 Torsion 2 3 12 13 5.76449 -0.00024
59 Torsion 2 3 12 14 -175.83747 -0.00076
60 Torsion 2 7 6 5 -3.10794 -0.00010
61 Torsion 2 7 6 19 177.61287 0.00000
62 Torsion 2 7 8 9 56.84489 0.00021
63 Torsion 2 7 8 10 -124.71723 0.00070
64 Torsion 3 2 1 15 33.57345 -0.00096
65 Torsion 3 2 1 16 -82.88439 -0.00015
66 Torsion 3 2 1 17 157.29661 0.00011
67 Torsion 3 2 7 6 -0.40662 0.00002
68 Torsion 3 2 7 8 179.22182 -0.00000
69 Torsion 3 4 5 6 -0.87380 -0.00006
70 Torsion 3 4 5 11 -179.55536 0.00002
71 Torsion 4 3 2 7 3.43682 0.00002
72 Torsion 4 3 12 13 -172.98600 -0.00024
73 Torsion 4 3 12 14 5.41204 -0.00076
74 Torsion 4 5 6 7 3.68439 0.00015
75 Torsion 4 5 6 19 -177.03608 0.00005
76 Torsion 4 5 11 20 -1.30779 -0.00011
77 Torsion 5 4 3 12 175.80875 -0.00007
78 Torsion 5 6 7 8 177.24005 -0.00008
79 Torsion 6 5 4 18 177.30582 -0.00015
80 Torsion 6 5 11 20 179.99586 -0.00004
81 Torsion 6 7 8 9 -123.48680 0.00019
82 Torsion 6 7 8 10 54.95108 0.00068
83 Torsion 7 2 1 15 -147.80490 -0.00099
84 Torsion 7 2 1 16 95.73726 -0.00018
85 Torsion 7 2 1 17 -24.08174 0.00008
86 Torsion 7 2 3 12 -175.18301 0.00003
87 Torsion 7 6 5 11 -177.55992 0.00006
88 Torsion 8 7 6 19 -2.03914 0.00002
89 Torsion 11 5 4 18 -1.37574 -0.00007
90 Torsion 11 5 6 19 1.71960 -0.00004
91 Torsion 12 3 4 18 -2.46289 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 90.1
Time prior to 1st pass: 90.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9781783545 -1.64D+03 9.63D-04 1.59D-02 91.0
d= 0,ls=0.0,diis 2 -754.9822554764 -4.08D-03 1.45D-04 4.97D-04 91.9
d= 0,ls=0.0,diis 3 -754.9822313807 2.41D-05 1.42D-04 7.47D-04 92.9
d= 0,ls=0.0,diis 4 -754.9822079648 2.34D-05 8.97D-05 9.91D-04 93.8
d= 0,ls=0.0,diis 5 -754.9823082975 -1.00D-04 2.00D-05 4.85D-05 94.8
d= 0,ls=0.0,diis 6 -754.9823134299 -5.13D-06 4.73D-06 1.38D-06 95.7
d= 0,ls=0.0,diis 7 -754.9823135540 -1.24D-07 2.23D-06 2.51D-07 96.7
Total DFT energy = -754.982313554019
One electron energy = -2790.148928788782
Coulomb energy = 1244.714959294198
Exchange-Corr. energy = -95.863469261095
Nuclear repulsion energy = 886.315125201660
Numeric. integr. density = 101.999978274039
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912394D+00
MO Center= -2.3D+00, -1.0D-01, 1.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992555 1 C s
Vector 15 Occ=2.000000D+00 E=-1.138148D+00
MO Center= -6.8D-01, -2.8D+00, -6.8D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350955 8 N s 111 0.244149 8 N s
137 0.234959 10 O s 122 0.231151 9 O s
126 0.192203 9 O s 141 0.192295 10 O s
106 -0.163849 8 N s
Vector 16 Occ=2.000000D+00 E=-1.132095D+00
MO Center= -8.1D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351042 12 N s 171 0.235665 12 N s
182 0.235699 13 O s 197 0.230922 14 O s
186 0.198617 13 O s 201 0.186622 14 O s
166 -0.162990 12 N s
Vector 17 Occ=2.000000D+00 E=-1.007993D+00
MO Center= 3.2D+00, 1.6D-01, -1.6D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469458 11 O s 152 0.437371 11 O s
151 -0.201104 11 O s 62 0.159146 5 C s
Vector 18 Occ=2.000000D+00 E=-9.771885D-01
MO Center= -7.2D-01, -2.9D+00, -8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.317798 9 O s 137 -0.314386 10 O s
126 0.299232 9 O s 141 -0.293601 10 O s
110 -0.261401 8 N pz 108 -0.175530 8 N px
Vector 19 Occ=2.000000D+00 E=-9.700386D-01
MO Center= -8.3D-01, 2.9D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.318664 14 O s 182 -0.313260 13 O s
186 -0.313781 13 O s 197 0.314378 14 O s
168 0.286592 12 N px
Vector 20 Occ=2.000000D+00 E=-8.351125D-01
MO Center= 2.9D-01, -4.5D-02, -3.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.207049 7 C s 17 0.194628 2 C s
32 0.195502 3 C s 77 0.151072 6 C s
Vector 21 Occ=2.000000D+00 E=-7.642288D-01
MO Center= 8.0D-02, 5.1D-02, -1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.229295 3 C s 92 -0.218645 7 C s
169 -0.167487 12 N py 109 -0.165603 8 N py
36 0.150902 3 C s
Vector 22 Occ=2.000000D+00 E=-7.390923D-01
MO Center= 5.1D-01, -5.1D-02, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.223870 5 C s 17 -0.197387 2 C s
77 0.166440 6 C s 66 0.156250 5 C s
47 0.151084 4 C s
Vector 23 Occ=2.000000D+00 E=-6.854385D-01
MO Center= -7.7D-01, -3.1D-02, 5.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206821 1 C s 6 0.202448 1 C s
171 -0.167893 12 N s 111 -0.165862 8 N s
169 0.161343 12 N py 109 -0.159178 8 N py
17 0.157202 2 C s
Vector 24 Occ=2.000000D+00 E=-6.532179D-01
MO Center= 8.6D-01, 2.9D-01, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.242183 4 C s 51 0.218809 4 C s
77 -0.212547 6 C s 64 0.208758 5 C py
171 -0.181465 12 N s 81 -0.179758 6 C s
Vector 25 Occ=2.000000D+00 E=-6.275608D-01
MO Center= -5.5D-01, -1.3D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.245420 1 C s 2 0.227849 1 C s
18 -0.193906 2 C px 94 -0.171143 7 C py
34 0.160502 3 C py
Vector 26 Occ=2.000000D+00 E=-5.778224D-01
MO Center= 1.2D+00, -3.5D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267295 11 O px 93 0.190021 7 C px
154 0.180681 11 O py 81 0.159891 6 C s
6 0.158631 1 C s 62 -0.158951 5 C s
221 0.152876 20 H s
Vector 27 Occ=2.000000D+00 E=-5.443017D-01
MO Center= -2.5D-01, 6.9D-01, 4.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.316890 12 N s 186 -0.264946 13 O s
201 -0.261450 14 O s 167 0.202768 12 N s
111 -0.186417 8 N s 19 -0.184203 2 C py
141 0.175951 10 O s 197 -0.161437 14 O s
32 -0.157112 3 C s 182 -0.157248 13 O s
Vector 28 Occ=2.000000D+00 E=-5.224652D-01
MO Center= 2.0D-01, -8.4D-01, -4.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.269187 10 O s 126 -0.255649 9 O s
111 0.249704 8 N s 186 -0.190732 13 O s
63 -0.173780 5 C px 109 -0.167190 8 N py
107 0.161961 8 N s 153 0.159839 11 O px
140 -0.158553 10 O pz 137 -0.155682 10 O s
Vector 29 Occ=2.000000D+00 E=-5.008904D-01
MO Center= -2.7D-02, -9.0D-01, -7.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.286235 8 N px 110 -0.179513 8 N pz
33 -0.171636 3 C px 64 0.168934 5 C py
48 0.162535 4 C px 138 0.162373 10 O px
125 -0.161190 9 O pz 112 0.152185 8 N px
Vector 30 Occ=2.000000D+00 E=-4.871744D-01
MO Center= -6.9D-02, 1.2D+00, 5.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.255600 14 O s 169 0.252276 12 N py
170 0.222585 12 N pz 33 0.167799 3 C px
198 -0.156096 14 O px 108 0.151822 8 N px
Vector 31 Occ=2.000000D+00 E=-4.847469D-01
MO Center= -4.2D-01, 2.4D+00, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.413864 12 N pz 174 0.220579 12 N pz
185 0.213970 13 O pz 200 0.190008 14 O pz
201 0.173692 14 O s 169 -0.157119 12 N py
Vector 32 Occ=2.000000D+00 E=-4.766956D-01
MO Center= -6.5D-02, -6.2D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.270711 8 N py 126 0.215905 9 O s
94 -0.182111 7 C py 19 0.181007 2 C py
49 -0.178727 4 C py 123 -0.164185 9 O px
Vector 33 Occ=2.000000D+00 E=-4.679080D-01
MO Center= -2.8D-01, -2.0D+00, 8.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.341875 10 O s 110 -0.308806 8 N pz
126 -0.252249 9 O s 139 -0.230889 10 O py
123 0.207256 9 O px 137 0.167731 10 O s
140 0.160728 10 O pz
Vector 34 Occ=2.000000D+00 E=-4.649801D-01
MO Center= 9.3D-03, -1.6D-01, 3.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.217365 13 O s 168 0.212015 12 N px
183 -0.210377 13 O px 78 -0.162677 6 C px
81 -0.161708 6 C s 219 -0.160677 19 H s
79 0.158137 6 C py 108 0.154903 8 N px
126 0.154389 9 O s 141 -0.150022 10 O s
Vector 35 Occ=2.000000D+00 E=-4.496867D-01
MO Center= -3.3D-01, 1.5D+00, 7.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.257287 12 N px 183 -0.246462 13 O px
199 -0.238866 14 O py 201 -0.232173 14 O s
186 0.226638 13 O s 21 0.171295 2 C s
Vector 36 Occ=2.000000D+00 E=-4.376110D-01
MO Center= 1.8D-01, -1.0D+00, -7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.246838 8 N px 78 0.223505 6 C px
93 -0.216445 7 C px 153 0.191319 11 O px
125 -0.188104 9 O pz 19 -0.172574 2 C py
63 -0.161705 5 C px 64 -0.160237 5 C py
140 -0.158667 10 O pz
Vector 37 Occ=2.000000D+00 E=-4.023316D-01
MO Center= 7.2D-01, 2.5D-03, -2.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259211 5 C pz 155 0.256777 11 O pz
5 0.187925 1 C pz 20 0.173618 2 C pz
159 0.166315 11 O pz 80 0.163144 6 C pz
50 0.151847 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922926D-01
MO Center= 8.5D-01, -5.8D-02, -8.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.229010 6 C py 4 0.205000 1 C py
154 -0.203602 11 O py 49 0.192851 4 C py
64 -0.161543 5 C py 217 0.160277 18 H s
219 -0.155524 19 H s
Vector 39 Occ=2.000000D+00 E=-3.813217D-01
MO Center= -3.5D-01, 3.0D-03, 4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332267 1 C pz 155 -0.277109 11 O pz
65 -0.213420 5 C pz 159 -0.186781 11 O pz
213 0.184519 16 H s 9 0.166736 1 C pz
20 0.151724 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.671540D-01
MO Center= -4.2D-01, 6.0D-03, -3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344810 2 C px 3 0.326084 1 C px
78 -0.201430 6 C px 7 0.186653 1 C px
93 0.171374 7 C px 49 -0.153032 4 C py
51 0.153646 4 C s
Vector 41 Occ=2.000000D+00 E=-3.543371D-01
MO Center= -1.2D+00, -4.7D-02, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.338983 1 C py 211 0.190183 15 H s
215 -0.185116 17 H s 8 0.169524 1 C py
19 -0.164428 2 C py 216 -0.150967 17 H s
Vector 42 Occ=2.000000D+00 E=-3.517855D-01
MO Center= 2.1D+00, 5.3D-02, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.371611 11 O py 153 -0.242341 11 O px
158 0.228301 11 O py 156 -0.205523 11 O s
48 -0.204176 4 C px 64 -0.187418 5 C py
157 -0.182707 11 O px 51 -0.171766 4 C s
Vector 43 Occ=2.000000D+00 E=-3.224868D-01
MO Center= 5.1D-01, -1.3D-01, 1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347817 11 O pz 159 0.251822 11 O pz
95 -0.231865 7 C pz 5 0.200540 1 C pz
35 -0.201146 3 C pz 20 -0.167448 2 C pz
99 -0.153565 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.861756D-01
MO Center= -5.6D-01, -2.2D+00, 1.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.402542 10 O px 125 0.277664 9 O pz
142 0.274497 10 O px 123 -0.268502 9 O px
129 0.199898 9 O pz 140 -0.194028 10 O pz
127 -0.177993 9 O px
Vector 45 Occ=2.000000D+00 E=-2.845024D-01
MO Center= -5.6D-01, 2.5D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.336709 13 O pz 189 0.234272 13 O pz
123 0.226301 9 O px 200 -0.226748 14 O pz
140 0.190870 10 O pz 95 0.181901 7 C pz
35 -0.177864 3 C pz 50 -0.164282 4 C pz
204 -0.160850 14 O pz 127 0.158642 9 O px
Vector 46 Occ=2.000000D+00 E=-2.791688D-01
MO Center= -3.6D-01, 1.7D+00, 9.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.412907 14 O pz 185 -0.302765 13 O pz
204 0.288696 14 O pz 189 -0.211590 13 O pz
35 -0.182319 3 C pz
Vector 47 Occ=2.000000D+00 E=-2.707310D-01
MO Center= -7.1D-01, 2.4D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.309007 9 O py 199 -0.265821 14 O py
184 -0.264066 13 O py 139 0.244259 10 O py
128 0.216615 9 O py 36 -0.198212 3 C s
198 0.194690 14 O px 188 -0.183422 13 O py
203 -0.183463 14 O py 143 0.175646 10 O py
Vector 48 Occ=2.000000D+00 E=-2.603109D-01
MO Center= -6.6D-01, -1.1D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.325615 9 O py 199 0.275583 14 O py
139 0.262726 10 O py 128 0.231623 9 O py
184 0.208077 13 O py 198 -0.207965 14 O px
203 0.194100 14 O py 143 0.191135 10 O py
94 0.179443 7 C py 34 0.168211 3 C py
Vector 49 Occ=2.000000D+00 E=-2.454824D-01
MO Center= -6.3D-01, 4.5D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.371491 13 O py 198 0.270264 14 O px
188 0.253486 13 O py 124 -0.202804 9 O py
139 0.184171 10 O py 202 0.184329 14 O px
138 0.180348 10 O px 80 -0.160905 6 C pz
125 0.154421 9 O pz 140 0.150078 10 O pz
Vector 50 Occ=2.000000D+00 E=-2.446798D-01
MO Center= -5.2D-01, 4.5D-02, 8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.337575 13 O py 198 0.277973 14 O px
124 0.246209 9 O py 188 0.228611 13 O py
139 -0.197941 10 O py 202 0.193691 14 O px
138 -0.181864 10 O px 140 -0.178947 10 O pz
80 0.171527 6 C pz 128 0.166603 9 O py
Vector 51 Occ=2.000000D+00 E=-2.293537D-01
MO Center= 9.2D-01, -7.3D-03, -8.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.333332 11 O pz 20 0.294240 2 C pz
159 0.263255 11 O pz 50 -0.239705 4 C pz
65 -0.240091 5 C pz 24 0.208107 2 C pz
54 -0.187297 4 C pz 80 -0.163078 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.304021D-01
MO Center= -2.6D-01, 1.4D+00, 6.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.376548 12 N pz 185 -0.318375 13 O pz
200 -0.300301 14 O pz 174 0.275347 12 N pz
189 -0.265786 13 O pz 204 -0.257749 14 O pz
54 -0.232448 4 C pz 80 0.231179 6 C pz
84 0.229208 6 C pz 50 -0.213970 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.218007D-01
MO Center= -6.5D-01, -1.9D+00, -3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.351575 8 N px 110 -0.276909 8 N pz
123 -0.268666 9 O px 138 -0.259321 10 O px
114 -0.239562 8 N pz 127 -0.234193 9 O px
142 -0.227228 10 O px 112 0.222332 8 N px
140 0.216759 10 O pz 125 0.213461 9 O pz
Vector 54 Occ=0.000000D+00 E=-5.930578D-02
MO Center= 3.6D-01, -3.8D-01, -5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.416046 7 C pz 95 0.402819 7 C pz
54 0.352116 4 C pz 50 0.281129 4 C pz
24 -0.274281 2 C pz 20 -0.251031 2 C pz
65 -0.243668 5 C pz 69 -0.240227 5 C pz
108 0.175733 8 N px 112 0.175690 8 N px
Vector 55 Occ=0.000000D+00 E=-4.895958D-02
MO Center= 4.3D-01, 6.7D-01, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.375594 3 C pz 35 0.351245 3 C pz
84 0.350495 6 C pz 69 -0.347074 5 C pz
65 -0.334332 5 C pz 170 -0.325601 12 N pz
80 0.269334 6 C pz 174 -0.256563 12 N pz
24 -0.254841 2 C pz 20 -0.241273 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.027869D-02
MO Center= 3.5D+00, 1.1D+00, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285028 20 H s 156 -0.959444 11 O s
53 -0.560356 4 C py 218 0.472580 18 H s
158 -0.434514 11 O py 66 -0.348731 5 C s
154 -0.304643 11 O py 67 0.286620 5 C px
68 -0.242946 5 C py 221 0.179718 20 H s
Vector 57 Occ=0.000000D+00 E= 2.655215D-02
MO Center= 3.5D-01, -1.8D-02, -2.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.842823 8 N s 171 0.778701 12 N s
96 -0.687713 7 C s 220 0.604776 19 H s
218 0.579864 18 H s 66 -0.537666 5 C s
6 0.526959 1 C s 36 -0.496472 3 C s
156 0.312912 11 O s 53 -0.298843 4 C py
Vector 58 Occ=0.000000D+00 E= 6.877083D-02
MO Center= 4.9D-01, 2.8D-02, -2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.575557 16 H s 69 0.449284 5 C pz
54 -0.442772 4 C pz 220 -0.426996 19 H s
84 -0.395415 6 C pz 39 0.358963 3 C pz
65 0.351624 5 C pz 9 -0.336696 1 C pz
99 0.306253 7 C pz 171 0.290560 12 N s
Vector 59 Occ=0.000000D+00 E= 8.383883D-02
MO Center= 4.4D-01, 1.8D-01, -6.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.893853 18 H s 220 -0.781041 19 H s
111 -0.731503 8 N s 171 0.718462 12 N s
212 0.627127 15 H s 83 -0.493459 6 C py
51 -0.490186 4 C s 53 -0.453903 4 C py
6 -0.432519 1 C s 81 0.427547 6 C s
Vector 60 Occ=0.000000D+00 E= 9.098545D-02
MO Center= 4.0D-02, -2.1D-01, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.207180 1 C s 220 -1.147237 19 H s
214 -0.853244 16 H s 218 -0.772452 18 H s
83 -0.603774 6 C py 82 0.585962 6 C px
38 -0.576063 3 C py 53 0.547700 4 C py
171 0.478500 12 N s 216 -0.472768 17 H s
Vector 61 Occ=0.000000D+00 E= 1.071164D-01
MO Center= -1.3D+00, -5.5D-02, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.667354 1 C s 214 -1.065925 16 H s
212 -1.016168 15 H s 111 -0.877103 8 N s
218 0.651022 18 H s 220 0.510679 19 H s
171 -0.414005 12 N s 7 -0.402765 1 C px
21 -0.398112 2 C s 37 -0.375568 3 C px
Vector 62 Occ=0.000000D+00 E= 1.337881D-01
MO Center= -1.7D+00, -4.8D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.286187 17 H s 212 -0.988441 15 H s
8 0.950586 1 C py 96 0.933973 7 C s
36 -0.801831 3 C s 171 0.693476 12 N s
6 -0.627108 1 C s 82 0.427268 6 C px
51 0.386156 4 C s 214 0.384669 16 H s
Vector 63 Occ=0.000000D+00 E= 1.472816D-01
MO Center= 5.6D-01, -5.6D-01, -6.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -1.256457 19 H s 111 1.153687 8 N s
51 -1.003671 4 C s 81 0.975916 6 C s
218 0.961543 18 H s 83 -0.854207 6 C py
98 0.687935 7 C py 171 -0.671164 12 N s
96 -0.636588 7 C s 216 0.611315 17 H s
Vector 64 Occ=0.000000D+00 E= 1.513214D-01
MO Center= -1.8D+00, 1.3D-01, 9.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.255008 16 H s 9 1.142540 1 C pz
212 0.934555 15 H s 216 0.851274 17 H s
6 -0.603015 1 C s 51 0.522340 4 C s
218 -0.503112 18 H s 171 0.499728 12 N s
24 -0.406458 2 C pz 5 0.388754 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.678794D-01
MO Center= 1.3D+00, 7.1D-01, -4.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.186037 5 C px 22 1.177913 2 C px
218 0.972757 18 H s 98 -0.790078 7 C py
38 0.729047 3 C py 156 -0.675292 11 O s
53 -0.668899 4 C py 7 0.659461 1 C px
83 0.656861 6 C py 6 0.646863 1 C s
Vector 66 Occ=0.000000D+00 E= 1.684225D-01
MO Center= -5.0D-01, -7.3D-02, 1.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.924453 2 C s 66 1.654319 5 C s
7 -1.148878 1 C px 96 -0.979135 7 C s
6 -0.784985 1 C s 81 -0.751473 6 C s
82 -0.724105 6 C px 36 -0.709911 3 C s
22 -0.648525 2 C px 171 0.479912 12 N s
Vector 67 Occ=0.000000D+00 E= 1.993857D-01
MO Center= -5.3D-01, -1.4D+00, -8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.021592 1 C s 113 -0.994529 8 N py
82 -0.976910 6 C px 22 0.794396 2 C px
98 -0.789901 7 C py 97 -0.782293 7 C px
68 -0.708227 5 C py 21 -0.663993 2 C s
111 0.663385 8 N s 141 -0.657311 10 O s
Vector 68 Occ=0.000000D+00 E= 2.135925D-01
MO Center= -9.9D-01, 1.6D+00, 3.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.917390 12 N s 173 0.887268 12 N py
186 -0.797637 13 O s 51 0.749692 4 C s
37 -0.716933 3 C px 66 -0.665466 5 C s
6 0.657130 1 C s 201 -0.623687 14 O s
187 -0.613601 13 O px 81 0.543372 6 C s
Vector 69 Occ=0.000000D+00 E= 2.337762D-01
MO Center= 2.6D-01, 7.8D-02, -6.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.157641 5 C s 22 1.623345 2 C px
6 1.492119 1 C s 36 -1.449130 3 C s
83 -1.296080 6 C py 7 1.282624 1 C px
52 -1.090021 4 C px 21 -1.054309 2 C s
37 -1.057290 3 C px 67 -0.929443 5 C px
Vector 70 Occ=0.000000D+00 E= 2.406025D-01
MO Center= 3.3D-01, 1.2D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.639739 7 C s 36 1.514833 3 C s
82 -1.096586 6 C px 52 1.036790 4 C px
81 1.038003 6 C s 97 -0.902891 7 C px
218 -0.799281 18 H s 51 -0.707222 4 C s
53 0.596768 4 C py 216 0.550874 17 H s
Vector 71 Occ=0.000000D+00 E= 2.584098D-01
MO Center= -2.3D-02, 4.7D-01, 2.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.772859 7 C s 66 -1.304930 5 C s
82 1.136336 6 C px 36 -0.789946 3 C s
23 0.740621 2 C py 172 0.723679 12 N px
38 0.714128 3 C py 201 -0.652497 14 O s
22 0.598725 2 C px 186 0.587663 13 O s
Vector 72 Occ=0.000000D+00 E= 2.799996D-01
MO Center= -2.4D-01, -1.4D+00, -7.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.550234 3 C s 114 1.148537 8 N pz
52 0.967579 4 C px 126 0.933388 9 O s
141 -0.888638 10 O s 66 -0.870791 5 C s
81 -0.840114 6 C s 23 -0.744966 2 C py
112 0.645101 8 N px 97 0.634809 7 C px
Vector 73 Occ=0.000000D+00 E= 3.369983D-01
MO Center= 5.5D-01, -6.0D-01, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.713717 6 C s 97 -1.892449 7 C px
23 1.563877 2 C py 68 1.366271 5 C py
51 -1.333586 4 C s 36 -1.243896 3 C s
37 0.861613 3 C px 114 0.815074 8 N pz
141 -0.774559 10 O s 83 0.753993 6 C py
Vector 74 Occ=0.000000D+00 E= 3.720521D-01
MO Center= -1.2D-02, 4.9D-02, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.136856 4 C s 81 2.986229 6 C s
67 2.944753 5 C px 96 -2.908229 7 C s
66 -2.855965 5 C s 22 2.774349 2 C px
36 -2.602643 3 C s 37 -2.414370 3 C px
53 -2.286247 4 C py 83 2.145177 6 C py
Vector 75 Occ=0.000000D+00 E= 3.803642D-01
MO Center= -4.1D-02, 2.8D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.659032 2 C s 38 3.101351 3 C py
22 2.805394 2 C px 66 -2.139481 5 C s
98 -1.907974 7 C py 37 1.894451 3 C px
23 1.739125 2 C py 52 1.538096 4 C px
172 -1.536377 12 N px 53 -1.445745 4 C py
Vector 76 Occ=0.000000D+00 E= 3.836368D-01
MO Center= 6.5D-01, 6.3D-02, -5.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.037044 2 C py 97 -2.759077 7 C px
82 -2.706373 6 C px 68 -2.598855 5 C py
52 2.426866 4 C px 37 2.168558 3 C px
98 1.769709 7 C py 83 -1.683559 6 C py
53 -1.381357 4 C py 38 0.991909 3 C py
Vector 77 Occ=0.000000D+00 E= 4.374482D-01
MO Center= 3.1D-01, -4.2D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.427044 2 C pz 95 0.416961 7 C pz
50 0.413026 4 C pz 35 0.385205 3 C pz
80 0.381034 6 C pz 99 -0.362028 7 C pz
9 -0.333746 1 C pz 37 -0.330202 3 C px
65 0.330999 5 C pz 51 0.310210 4 C s
Vector 78 Occ=0.000000D+00 E= 4.464792D-01
MO Center= -8.2D-01, -2.5D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.445879 7 C s 36 -0.988373 3 C s
113 -0.965101 8 N py 98 -0.927868 7 C py
38 -0.849895 3 C py 37 0.827169 3 C px
173 -0.775606 12 N py 97 -0.718695 7 C px
8 -0.664888 1 C py 23 0.535017 2 C py
Vector 79 Occ=0.000000D+00 E= 4.493125D-01
MO Center= 3.0D-01, 3.3D-01, 2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.155262 2 C s 22 0.749833 2 C px
36 0.711147 3 C s 38 0.683892 3 C py
173 0.658196 12 N py 98 -0.626329 7 C py
66 0.535120 5 C s 32 -0.530721 3 C s
47 -0.462915 4 C s 92 -0.450425 7 C s
Vector 80 Occ=0.000000D+00 E= 4.723406D-01
MO Center= 6.3D-01, 3.7D-02, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.087660 5 C px 81 1.467190 6 C s
36 -1.364355 3 C s 51 1.358966 4 C s
156 -1.043089 11 O s 96 -0.945556 7 C s
83 0.896288 6 C py 53 -0.802150 4 C py
82 -0.767581 6 C px 52 -0.533623 4 C px
Vector 81 Occ=0.000000D+00 E= 4.868635D-01
MO Center= -1.7D-01, -1.2D-01, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.267983 5 C px 51 0.860285 4 C s
96 -0.843656 7 C s 9 0.821767 1 C pz
81 0.819071 6 C s 53 -0.695433 4 C py
156 -0.596910 11 O s 82 -0.583548 6 C px
36 -0.485662 3 C s 38 0.422786 3 C py
Vector 82 Occ=0.000000D+00 E= 4.960840D-01
MO Center= 4.3D-01, -2.3D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878830 7 C py 52 0.705593 4 C px
37 0.692594 3 C px 23 0.551083 2 C py
173 -0.496228 12 N py 7 0.460094 1 C px
113 0.427738 8 N py 66 0.391074 5 C s
114 0.384835 8 N pz 96 0.375504 7 C s
Vector 83 Occ=0.000000D+00 E= 5.074359D-01
MO Center= 2.9D-01, 2.7D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.847716 3 C py 51 0.575537 4 C s
82 -0.555903 6 C px 84 0.537130 6 C pz
23 0.519456 2 C py 80 -0.491344 6 C pz
97 -0.461555 7 C px 53 -0.440647 4 C py
173 0.436102 12 N py 81 0.425909 6 C s
center of mass
--------------
x = 0.03107220 y = 0.00842785 z = -0.02642547
moments of inertia (a.u.)
------------------
3207.856084441103 -3.145945001360 28.230942110029
-3.145945001360 1915.389134294687 -75.571185129458
28.230942110029 -75.571185129458 4906.548057357062
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.201727 -0.727739 -0.727739 2.657204
1 0 1 0 0.385370 -0.552743 -0.552743 1.490857
1 0 0 1 -0.081098 1.352248 1.352248 -2.785594
2 2 0 0 -52.052447 -516.330227 -516.330227 980.608007
2 1 1 0 4.249999 -2.440676 -2.440676 9.131352
2 1 0 1 -1.089943 7.572237 7.572237 -16.234416
2 0 2 0 -71.290825 -821.230411 -821.230411 1571.169998
2 0 1 1 -0.463186 -18.799916 -18.799916 37.136645
2 0 0 2 -58.959865 -58.010902 -58.010902 57.061940
Line search:
step= 1.00 grad=-5.0D-04 hess= 9.2D-05 energy= -754.982314 mode=downhill
new step= 2.70 predicted energy= -754.982579
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29358814 -0.10543583 0.00498865
2 C 6.0000 -0.78796472 -0.01557890 -0.02651314
3 C 6.0000 -0.04156686 1.19095834 -0.01407774
4 C 6.0000 1.36164793 1.23986488 -0.08940075
5 C 6.0000 2.10217842 0.05045330 -0.09951344
6 C 6.0000 1.42171065 -1.17281524 -0.01556774
7 C 6.0000 0.02641076 -1.17464033 -0.04330222
8 N 7.0000 -0.58294176 -2.53162440 -0.09406151
9 O 8.0000 -1.41016370 -2.75203125 -0.99104032
10 O 8.0000 -0.17701409 -3.35407182 0.73695105
11 O 8.0000 3.46580879 0.00306485 -0.15850677
12 N 7.0000 -0.69870977 2.52782594 0.11988794
13 O 8.0000 -1.88951507 2.56473241 0.45439037
14 O 8.0000 0.00451910 3.53415258 -0.09231149
15 H 1.0000 -2.76250113 0.68805339 -0.59192435
16 H 1.0000 -2.64984508 0.07869748 1.03756219
17 H 1.0000 -2.64500812 -1.09208348 -0.32046735
18 H 1.0000 1.83341075 2.22573716 -0.09875636
19 H 1.0000 1.97615672 -2.11274987 0.05365806
20 H 1.0000 3.81277140 0.92064374 -0.18654214
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 886.4049253982
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.4102932284 1.3706571884 -3.8364091529
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 96.8
Time prior to 1st pass: 96.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9706477271 -1.64D+03 1.62D-03 4.57D-02 97.8
d= 0,ls=0.0,diis 2 -754.9823723157 -1.17D-02 2.48D-04 1.45D-03 98.7
d= 0,ls=0.0,diis 3 -754.9822999520 7.24D-05 2.41D-04 2.21D-03 99.7
d= 0,ls=0.0,diis 4 -754.9822506515 4.93D-05 1.51D-04 2.73D-03 100.6
d= 0,ls=0.0,diis 5 -754.9825234098 -2.73D-04 3.53D-05 1.63D-04 101.6
d= 0,ls=0.0,diis 6 -754.9825401933 -1.68D-05 8.25D-06 4.21D-06 102.5
d= 0,ls=0.0,diis 7 -754.9825406012 -4.08D-07 3.32D-06 5.31D-07 103.5
Total DFT energy = -754.982540601199
One electron energy = -2790.331765520361
Coulomb energy = 1244.800117058190
Exchange-Corr. energy = -95.855817537248
Nuclear repulsion energy = 886.404925398220
Numeric. integr. density = 101.999974297388
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.913096D+00
MO Center= -2.3D+00, -1.1D-01, 5.0D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.137868D+00
MO Center= -6.8D-01, -2.8D+00, -1.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351091 8 N s 111 0.244963 8 N s
137 0.234023 10 O s 122 0.231508 9 O s
126 0.192922 9 O s 141 0.191453 10 O s
106 -0.163922 8 N s
Vector 16 Occ=2.000000D+00 E=-1.132656D+00
MO Center= -8.4D-01, 2.8D+00, 1.6D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351146 12 N s 182 0.239207 13 O s
171 0.237053 12 N s 197 0.226973 14 O s
186 0.201174 13 O s 201 0.183494 14 O s
166 -0.163151 12 N s
Vector 17 Occ=2.000000D+00 E=-1.006947D+00
MO Center= 3.2D+00, 1.5D-01, -1.5D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469958 11 O s 152 0.437674 11 O s
151 -0.201186 11 O s 62 0.158547 5 C s
Vector 18 Occ=2.000000D+00 E=-9.769281D-01
MO Center= -7.2D-01, -2.8D+00, -1.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.317051 9 O s 137 -0.314726 10 O s
126 0.299455 9 O s 141 -0.294665 10 O s
110 -0.253152 8 N pz 108 -0.182313 8 N px
Vector 19 Occ=2.000000D+00 E=-9.703729D-01
MO Center= -8.2D-01, 2.9D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.317710 14 O s 201 -0.318807 14 O s
182 0.310066 13 O s 186 0.309197 13 O s
168 -0.278956 12 N px
Vector 20 Occ=2.000000D+00 E=-8.349539D-01
MO Center= 2.8D-01, -5.0D-02, -3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.207992 7 C s 17 0.195182 2 C s
32 0.195243 3 C s 77 0.150320 6 C s
Vector 21 Occ=2.000000D+00 E=-7.647115D-01
MO Center= 6.8D-02, 5.3D-02, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.229537 3 C s 92 -0.219015 7 C s
109 -0.167329 8 N py 169 -0.167006 12 N py
Vector 22 Occ=2.000000D+00 E=-7.389901D-01
MO Center= 5.3D-01, -4.8D-02, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.224600 5 C s 17 -0.195576 2 C s
77 0.168325 6 C s 66 0.156600 5 C s
47 0.150868 4 C s
Vector 23 Occ=2.000000D+00 E=-6.857093D-01
MO Center= -7.8D-01, -3.8D-02, 6.8D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206612 1 C s 6 0.203081 1 C s
111 -0.166662 8 N s 171 -0.167157 12 N s
109 -0.160612 8 N py 17 0.159531 2 C s
169 0.160186 12 N py
Vector 24 Occ=2.000000D+00 E=-6.535358D-01
MO Center= 8.6D-01, 2.9D-01, -3.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.243472 4 C s 51 0.220518 4 C s
77 -0.213585 6 C s 64 0.208053 5 C py
81 -0.180782 6 C s 171 -0.180269 12 N s
Vector 25 Occ=2.000000D+00 E=-6.271900D-01
MO Center= -5.4D-01, -1.3D-01, -2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.246119 1 C s 2 0.228632 1 C s
18 -0.194192 2 C px 94 -0.170764 7 C py
34 0.159471 3 C py
Vector 26 Occ=2.000000D+00 E=-5.771589D-01
MO Center= 1.2D+00, -3.6D-01, -9.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.266481 11 O px 93 0.189887 7 C px
154 0.177989 11 O py 81 0.161295 6 C s
6 0.159092 1 C s 62 -0.159635 5 C s
221 0.151660 20 H s
Vector 27 Occ=2.000000D+00 E=-5.440400D-01
MO Center= -2.7D-01, 6.6D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.314676 12 N s 186 -0.262104 13 O s
201 -0.260041 14 O s 167 0.201563 12 N s
111 -0.189515 8 N s 19 -0.186920 2 C py
141 0.180866 10 O s 197 -0.160633 14 O s
32 -0.157040 3 C s 182 -0.156190 13 O s
Vector 28 Occ=2.000000D+00 E=-5.222835D-01
MO Center= 2.3D-01, -7.8D-01, -5.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.266218 10 O s 126 -0.250338 9 O s
111 0.246247 8 N s 186 -0.193667 13 O s
63 -0.174393 5 C px 109 -0.165730 8 N py
153 0.161152 11 O px 107 0.158439 8 N s
49 -0.152186 4 C py 137 -0.152764 10 O s
Vector 29 Occ=2.000000D+00 E=-5.013397D-01
MO Center= -5.9D-02, -7.7D-01, -8.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.275441 8 N px 110 -0.179022 8 N pz
33 -0.170315 3 C px 125 -0.165951 9 O pz
64 0.164233 5 C py 48 0.159511 4 C px
138 0.159967 10 O px
Vector 30 Occ=2.000000D+00 E=-4.877977D-01
MO Center= -1.7D-01, 1.1D+00, -5.1D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.244372 12 N py 201 -0.234295 14 O s
170 0.232518 12 N pz 108 0.162843 8 N px
200 0.155236 14 O pz 110 -0.153929 8 N pz
Vector 31 Occ=2.000000D+00 E=-4.842140D-01
MO Center= -3.2D-01, 2.2D+00, 8.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.378956 12 N pz 174 0.204027 12 N pz
201 0.200830 14 O s 185 0.199412 13 O pz
169 -0.170295 12 N py 198 0.169598 14 O px
48 0.154667 4 C px 200 0.153267 14 O pz
Vector 32 Occ=2.000000D+00 E=-4.763610D-01
MO Center= -1.5D-01, -4.5D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.251224 8 N py 126 0.219438 9 O s
19 0.181390 2 C py 94 -0.178904 7 C py
49 -0.175530 4 C py 123 -0.169262 9 O px
110 0.154333 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.682442D-01
MO Center= -1.8D-01, -1.9D+00, 6.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.337316 10 O s 110 -0.295047 8 N pz
126 -0.237918 9 O s 139 -0.229762 10 O py
123 0.200152 9 O px 137 0.166414 10 O s
Vector 34 Occ=2.000000D+00 E=-4.649278D-01
MO Center= 1.3D-02, -2.4D-01, 3.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.213205 13 O s 168 0.206234 12 N px
183 -0.199249 13 O px 81 -0.162846 6 C s
126 0.162277 9 O s 78 -0.160931 6 C px
108 0.159960 8 N px 219 -0.159205 19 H s
141 -0.156309 10 O s 79 0.155310 6 C py
Vector 35 Occ=2.000000D+00 E=-4.495362D-01
MO Center= -3.4D-01, 1.5D+00, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255009 12 N px 183 -0.240043 13 O px
199 -0.238100 14 O py 201 -0.233614 14 O s
186 0.226903 13 O s 21 0.167989 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374150D-01
MO Center= 1.9D-01, -1.0D+00, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243100 8 N px 78 0.224170 6 C px
93 -0.214342 7 C px 153 0.192905 11 O px
125 -0.190574 9 O pz 19 -0.171442 2 C py
63 -0.161225 5 C px 140 -0.161591 10 O pz
64 -0.159943 5 C py
Vector 37 Occ=2.000000D+00 E=-4.016587D-01
MO Center= 7.5D-01, 1.5D-02, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258685 5 C pz 155 0.257187 11 O pz
5 0.183892 1 C pz 20 0.173121 2 C pz
159 0.166640 11 O pz 80 0.164281 6 C pz
50 0.153099 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.924709D-01
MO Center= 8.4D-01, -9.8D-02, -7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.229670 6 C py 4 0.206045 1 C py
154 -0.205044 11 O py 49 0.188296 4 C py
64 -0.160175 5 C py 217 0.157556 18 H s
219 -0.155174 19 H s 153 0.151673 11 O px
Vector 39 Occ=2.000000D+00 E=-3.803597D-01
MO Center= -3.2D-01, 3.6D-02, 2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.326697 1 C pz 155 -0.276666 11 O pz
65 -0.212058 5 C pz 159 -0.186740 11 O pz
213 0.174524 16 H s 9 0.164561 1 C pz
20 0.153288 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.669022D-01
MO Center= -3.9D-01, -1.5D-02, -1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.340969 2 C px 3 0.321252 1 C px
78 -0.204156 6 C px 7 0.183520 1 C px
93 0.174504 7 C px 51 0.153278 4 C s
Vector 41 Occ=2.000000D+00 E=-3.546250D-01
MO Center= -1.4D+00, -8.3D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.346310 1 C py 215 -0.196743 17 H s
211 0.187143 15 H s 8 0.172089 1 C py
19 -0.165141 2 C py 216 -0.160876 17 H s
Vector 42 Occ=2.000000D+00 E=-3.526436D-01
MO Center= 2.2D+00, 3.3D-02, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.372586 11 O py 153 -0.239798 11 O px
158 0.229032 11 O py 156 -0.207346 11 O s
48 -0.198014 4 C px 64 -0.194985 5 C py
157 -0.181059 11 O px 51 -0.176194 4 C s
79 0.156097 6 C py 49 0.150242 4 C py
Vector 43 Occ=2.000000D+00 E=-3.216561D-01
MO Center= 5.0D-01, -1.1D-01, 2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347414 11 O pz 159 0.251742 11 O pz
95 -0.227863 7 C pz 5 0.202019 1 C pz
35 -0.202649 3 C pz 20 -0.165914 2 C pz
99 -0.151376 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.855731D-01
MO Center= -6.0D-01, -2.5D+00, -3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.399570 10 O px 125 0.292108 9 O pz
123 -0.281445 9 O px 142 0.271643 10 O px
140 -0.224513 10 O pz 129 0.209218 9 O pz
127 -0.187324 9 O px 144 -0.159629 10 O pz
Vector 45 Occ=2.000000D+00 E=-2.844839D-01
MO Center= -4.7D-01, 4.8D-01, 6.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.332088 13 O pz 189 0.231257 13 O pz
200 -0.229608 14 O pz 95 0.195298 7 C pz
123 0.195993 9 O px 35 -0.193170 3 C pz
50 -0.177295 4 C pz 80 0.166505 6 C pz
140 0.166584 10 O pz 204 -0.162270 14 O pz
Vector 46 Occ=2.000000D+00 E=-2.791402D-01
MO Center= -4.0D-01, 1.7D+00, 7.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.398431 14 O pz 185 -0.307833 13 O pz
204 0.278528 14 O pz 189 -0.215513 13 O pz
198 0.191747 14 O px 35 -0.172320 3 C pz
Vector 47 Occ=2.000000D+00 E=-2.705854D-01
MO Center= -7.6D-01, 1.4D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.324427 9 O py 184 -0.275263 13 O py
199 -0.254100 14 O py 139 0.239394 10 O py
128 0.227083 9 O py 188 -0.190912 13 O py
36 -0.187981 3 C s 203 -0.176552 14 O py
143 0.172747 10 O py 198 0.167844 14 O px
Vector 48 Occ=2.000000D+00 E=-2.603576D-01
MO Center= -6.9D-01, -2.6D-02, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.318747 9 O py 199 0.275178 14 O py
139 0.259827 10 O py 128 0.226668 9 O py
184 0.223295 13 O py 198 -0.203708 14 O px
203 0.194412 14 O py 143 0.188706 10 O py
94 0.176322 7 C py 34 0.170392 3 C py
Vector 49 Occ=2.000000D+00 E=-2.453381D-01
MO Center= -2.1D-01, -2.0D+00, 6.3D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.327681 9 O py 139 -0.260684 10 O py
138 -0.252792 10 O px 140 -0.242227 10 O pz
128 0.221074 9 O py 80 0.219967 6 C pz
125 -0.188390 9 O pz 142 -0.174375 10 O px
143 -0.171989 10 O py 144 -0.171450 10 O pz
Vector 50 Occ=2.000000D+00 E=-2.452825D-01
MO Center= -9.1D-01, 2.5D+00, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.479736 13 O py 198 0.375553 14 O px
188 0.326148 13 O py 202 0.258005 14 O px
Vector 51 Occ=2.000000D+00 E=-2.294476D-01
MO Center= 9.4D-01, -1.4D-02, -8.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.334514 11 O pz 20 0.294340 2 C pz
159 0.264127 11 O pz 65 -0.241639 5 C pz
50 -0.234688 4 C pz 24 0.207194 2 C pz
54 -0.184215 4 C pz 80 -0.169334 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.304174D-01
MO Center= -2.3D-01, 1.2D+00, 5.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.355591 12 N pz 185 -0.302221 13 O pz
200 -0.283945 14 O pz 174 0.262099 12 N pz
189 -0.251369 13 O pz 204 -0.242621 14 O pz
54 -0.238113 4 C pz 80 0.236195 6 C pz
84 0.235498 6 C pz 50 -0.221289 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.222922D-01
MO Center= -6.7D-01, -1.6D+00, -5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.330856 8 N px 110 -0.280958 8 N pz
123 -0.253016 9 O px 138 -0.244156 10 O px
114 -0.241382 8 N pz 127 -0.221029 9 O px
140 0.220620 10 O pz 125 0.216255 9 O pz
142 -0.214589 10 O px 112 0.207762 8 N px
Vector 54 Occ=0.000000D+00 E=-5.874566D-02
MO Center= 3.3D-01, -3.8D-01, -6.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.417504 7 C pz 95 0.401537 7 C pz
54 0.351744 4 C pz 50 0.280972 4 C pz
24 -0.257161 2 C pz 20 -0.232750 2 C pz
65 -0.227488 5 C pz 69 -0.223488 5 C pz
108 0.179557 8 N px 112 0.177784 8 N px
Vector 55 Occ=0.000000D+00 E=-5.017046D-02
MO Center= 4.5D-01, 6.5D-01, -5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.365143 3 C pz 69 -0.356655 5 C pz
65 -0.345197 5 C pz 35 0.342046 3 C pz
84 0.339140 6 C pz 170 -0.312606 12 N pz
24 -0.265793 2 C pz 80 0.261604 6 C pz
20 -0.253245 2 C pz 174 -0.245449 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.673290D-03
MO Center= 3.5D+00, 1.1D+00, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.284831 20 H s 156 -0.962314 11 O s
53 -0.550076 4 C py 218 0.454730 18 H s
158 -0.435797 11 O py 66 -0.335001 5 C s
154 -0.306927 11 O py 67 0.287071 5 C px
68 -0.244852 5 C py 221 0.180247 20 H s
Vector 57 Occ=0.000000D+00 E= 2.794532D-02
MO Center= 3.7D-01, 3.6D-02, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.827661 8 N s 171 0.785874 12 N s
96 -0.669313 7 C s 218 0.612132 18 H s
220 0.605400 19 H s 66 -0.558041 5 C s
6 0.528269 1 C s 36 -0.512370 3 C s
53 -0.319531 4 C py 156 0.298450 11 O s
Vector 58 Occ=0.000000D+00 E= 6.629524D-02
MO Center= 5.0D-01, 4.3D-02, -3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.546924 16 H s 69 0.442445 5 C pz
54 -0.431476 4 C pz 220 -0.420430 19 H s
84 -0.382641 6 C pz 65 0.348703 5 C pz
39 0.346169 3 C pz 171 0.338159 12 N s
9 -0.322864 1 C pz 99 0.303347 7 C pz
Vector 59 Occ=0.000000D+00 E= 8.453804D-02
MO Center= 2.8D-01, 3.0D-01, -9.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.979908 18 H s 212 0.750138 15 H s
111 -0.736653 8 N s 6 -0.629116 1 C s
220 -0.618465 19 H s 171 0.595818 12 N s
53 -0.521658 4 C py 51 -0.487766 4 C s
83 -0.405759 6 C py 81 0.397125 6 C s
Vector 60 Occ=0.000000D+00 E= 9.158091D-02
MO Center= 1.2D-01, -3.5D-01, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -1.236779 19 H s 6 1.141993 1 C s
214 -0.814161 16 H s 83 -0.661327 6 C py
218 -0.632378 18 H s 38 -0.607735 3 C py
171 0.582481 12 N s 82 0.561673 6 C px
216 -0.489386 17 H s 53 0.469553 4 C py
Vector 61 Occ=0.000000D+00 E= 1.061386D-01
MO Center= -1.3D+00, 2.7D-02, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.629387 1 C s 212 -1.048970 15 H s
214 -1.037504 16 H s 111 -0.873417 8 N s
218 0.687490 18 H s 220 0.468631 19 H s
171 -0.427230 12 N s 7 -0.415746 1 C px
21 -0.387656 2 C s 8 0.384116 1 C py
Vector 62 Occ=0.000000D+00 E= 1.353614D-01
MO Center= -1.7D+00, -9.4D-02, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.333590 17 H s 8 0.926714 1 C py
212 -0.926394 15 H s 96 0.889286 7 C s
36 -0.797541 3 C s 6 -0.745949 1 C s
171 0.735366 12 N s 82 0.395202 6 C px
214 0.361339 16 H s 51 0.354501 4 C s
Vector 63 Occ=0.000000D+00 E= 1.469633D-01
MO Center= 6.7D-01, -1.5D-01, -6.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.180856 19 H s 51 1.151588 4 C s
218 -1.079248 18 H s 81 -1.055060 6 C s
111 -1.041618 8 N s 171 0.796294 12 N s
96 0.771500 7 C s 83 0.737320 6 C py
36 -0.656447 3 C s 98 -0.604191 7 C py
Vector 64 Occ=0.000000D+00 E= 1.483276D-01
MO Center= -1.9D+00, -2.1D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.296755 16 H s 9 -1.141263 1 C pz
216 -0.920606 17 H s 212 -0.821245 15 H s
111 -0.645091 8 N s 6 0.557808 1 C s
24 0.416064 2 C pz 5 -0.385613 1 C pz
22 0.377320 2 C px 83 0.348325 6 C py
Vector 65 Occ=0.000000D+00 E= 1.656463D-01
MO Center= 1.4D+00, 6.5D-01, -4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.036574 5 C px 66 1.002158 5 C s
22 0.913758 2 C px 218 0.872909 18 H s
21 0.780581 2 C s 98 -0.774077 7 C py
156 -0.712117 11 O s 220 0.650901 19 H s
157 0.636525 11 O px 38 0.630705 3 C py
Vector 66 Occ=0.000000D+00 E= 1.687166D-01
MO Center= -6.6D-01, -1.2D-01, 1.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.770265 2 C s 66 1.442514 5 C s
7 -1.284018 1 C px 22 -0.956111 2 C px
6 -0.940457 1 C s 96 -0.856443 7 C s
81 -0.756009 6 C s 53 0.645301 4 C py
83 -0.626932 6 C py 67 -0.611862 5 C px
Vector 67 Occ=0.000000D+00 E= 1.994687D-01
MO Center= -5.2D-01, -1.5D+00, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.017570 8 N py 6 0.988163 1 C s
82 -0.939668 6 C px 98 -0.823604 7 C py
22 0.763345 2 C px 97 -0.757096 7 C px
68 -0.686401 5 C py 141 -0.676344 10 O s
111 0.667831 8 N s 126 -0.650417 9 O s
Vector 68 Occ=0.000000D+00 E= 2.125903D-01
MO Center= -9.2D-01, 1.7D+00, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.952565 12 N s 173 0.917786 12 N py
186 -0.796283 13 O s 66 -0.702558 5 C s
37 -0.688460 3 C px 51 0.679463 4 C s
201 -0.668515 14 O s 36 0.648238 3 C s
6 0.611615 1 C s 81 0.612439 6 C s
Vector 69 Occ=0.000000D+00 E= 2.327709D-01
MO Center= 2.3D-01, 1.4D-01, -5.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.099857 5 C s 22 1.635921 2 C px
6 1.524685 1 C s 36 -1.503993 3 C s
7 1.289615 1 C px 83 -1.274935 6 C py
52 -1.140762 4 C px 37 -1.100795 3 C px
21 -1.059683 2 C s 67 -0.905859 5 C px
Vector 70 Occ=0.000000D+00 E= 2.401629D-01
MO Center= 2.8D-01, -6.3D-02, -4.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.734082 7 C s 36 -1.396719 3 C s
82 1.200676 6 C px 81 -0.987893 6 C s
52 -0.982200 4 C px 97 0.954829 7 C px
218 0.796771 18 H s 51 0.740345 4 C s
53 -0.649107 4 C py 216 -0.610463 17 H s
Vector 71 Occ=0.000000D+00 E= 2.584342D-01
MO Center= 3.8D-02, 5.2D-01, 1.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.667686 7 C s 66 -1.422272 5 C s
82 1.099258 6 C px 38 0.744474 3 C py
172 0.690721 12 N px 23 0.672762 2 C py
201 -0.654609 14 O s 22 0.622432 2 C px
156 0.600626 11 O s 186 0.603036 13 O s
Vector 72 Occ=0.000000D+00 E= 2.782007D-01
MO Center= -3.0D-01, -1.3D+00, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.641146 3 C s 114 1.077558 8 N pz
52 0.997943 4 C px 126 0.912697 9 O s
141 -0.831087 10 O s 81 -0.812302 6 C s
23 -0.776400 2 C py 66 -0.744767 5 C s
112 0.666078 8 N px 68 -0.586189 5 C py
Vector 73 Occ=0.000000D+00 E= 3.375695D-01
MO Center= 5.7D-01, -5.6D-01, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.685669 6 C s 97 -1.830807 7 C px
23 1.528787 2 C py 68 1.415592 5 C py
51 -1.370225 4 C s 36 -1.233381 3 C s
37 0.874363 3 C px 83 0.787774 6 C py
141 -0.770481 10 O s 114 0.764958 8 N pz
Vector 74 Occ=0.000000D+00 E= 3.724248D-01
MO Center= -2.6D-02, 2.4D-02, -8.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.036058 4 C s 81 3.033795 6 C s
96 -2.967334 7 C s 22 2.942647 2 C px
66 -2.938637 5 C s 67 2.937684 5 C px
36 -2.627832 3 C s 53 -2.352945 4 C py
37 -2.261947 3 C px 83 2.168755 6 C py
Vector 75 Occ=0.000000D+00 E= 3.801471D-01
MO Center= -3.0D-02, 2.7D-01, -1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.515661 2 C s 38 2.983507 3 C py
22 2.580072 2 C px 37 2.010964 3 C px
66 -1.908770 5 C s 23 1.799188 2 C py
98 -1.729013 7 C py 52 1.648594 4 C px
172 -1.530780 12 N px 53 -1.339898 4 C py
Vector 76 Occ=0.000000D+00 E= 3.838545D-01
MO Center= 6.3D-01, 6.7D-02, -4.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.016229 2 C py 97 -2.781728 7 C px
82 -2.685110 6 C px 68 -2.513266 5 C py
52 2.353396 4 C px 37 2.106335 3 C px
98 1.846827 7 C py 83 -1.676162 6 C py
53 -1.309635 4 C py 21 -0.988372 2 C s
Vector 77 Occ=0.000000D+00 E= 4.375834D-01
MO Center= 3.2D-01, -5.3D-02, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426718 2 C pz 95 0.423394 7 C pz
50 0.413457 4 C pz 35 0.380512 3 C pz
80 0.381374 6 C pz 99 -0.363626 7 C pz
37 -0.349719 3 C px 23 -0.342499 2 C py
65 0.331600 5 C pz 9 -0.329057 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.467652D-01
MO Center= -7.5D-01, -4.3D-01, 7.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.488924 7 C s 98 -1.009370 7 C py
113 -1.013095 8 N py 36 -0.908536 3 C s
37 0.788865 3 C px 38 -0.770850 3 C py
173 -0.709217 12 N py 97 -0.704506 7 C px
8 -0.616152 1 C py 23 0.488983 2 C py
Vector 79 Occ=0.000000D+00 E= 4.496713D-01
MO Center= 2.5D-01, 5.1D-01, 8.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.113154 2 C s 36 0.830316 3 C s
38 0.778124 3 C py 173 0.739232 12 N py
22 0.708039 2 C px 32 -0.555225 3 C s
66 0.506176 5 C s 47 -0.473751 4 C s
98 -0.468967 7 C py 172 -0.447542 12 N px
Vector 80 Occ=0.000000D+00 E= 4.729911D-01
MO Center= 5.9D-01, 5.2D-02, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.054741 5 C px 81 1.428972 6 C s
36 -1.349481 3 C s 51 1.328541 4 C s
156 -1.021713 11 O s 96 -0.920846 7 C s
83 0.872048 6 C py 53 -0.792033 4 C py
82 -0.767326 6 C px 62 -0.510488 5 C s
Vector 81 Occ=0.000000D+00 E= 4.870774D-01
MO Center= -1.2D-01, -1.6D-01, -4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.289082 5 C px 51 0.882120 4 C s
96 -0.881617 7 C s 9 0.806305 1 C pz
81 0.807532 6 C s 53 -0.734521 4 C py
156 -0.605327 11 O s 82 -0.574602 6 C px
38 0.484512 3 C py 36 -0.454553 3 C s
Vector 82 Occ=0.000000D+00 E= 4.953903D-01
MO Center= 4.0D-01, -1.7D-01, -8.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.818284 7 C py 52 0.673542 4 C px
37 0.609381 3 C px 173 -0.501119 12 N py
7 0.476615 1 C px 23 0.444222 2 C py
38 -0.423737 3 C py 96 0.419520 7 C s
21 -0.407967 2 C s 113 0.406862 8 N py
Vector 83 Occ=0.000000D+00 E= 5.087246D-01
MO Center= 3.5D-01, 2.1D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.681677 3 C py 84 0.557013 6 C pz
51 0.552686 4 C s 82 -0.536653 6 C px
80 -0.516385 6 C pz 97 -0.420997 7 C px
81 0.412632 6 C s 23 0.409051 2 C py
35 0.387765 3 C pz 67 0.385925 5 C px
center of mass
--------------
x = 0.02842452 y = 0.00713696 z = -0.03773492
moments of inertia (a.u.)
------------------
3200.915380737993 6.292845051406 27.841388108607
6.292845051406 1918.910573471965 -85.162019293213
27.841388108607 -85.162019293213 4903.249142422454
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.208290 -0.601002 -0.601002 2.410293
1 0 1 0 0.395528 -0.487565 -0.487565 1.370657
1 0 0 1 -0.042681 1.896864 1.896864 -3.836409
2 2 0 0 -51.989513 -517.257799 -517.257799 982.526086
2 1 1 0 4.341877 0.018982 0.018982 4.303914
2 1 0 1 -0.889884 7.501632 7.501632 -15.893147
2 0 2 0 -71.371692 -819.556183 -819.556183 1567.740675
2 0 1 1 -0.478706 -21.094348 -21.094348 41.709989
2 0 0 2 -58.977470 -58.036199 -58.036199 57.094928
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.334253 -0.199245 0.009427 0.001485 -0.003547 -0.007414
2 C -1.489037 -0.029440 -0.050103 0.000045 -0.000553 0.003600
3 C -0.078550 2.250585 -0.026603 -0.002646 -0.000603 -0.001369
4 C 2.573141 2.343005 -0.168943 0.002982 0.001195 -0.001535
5 C 3.972541 0.095343 -0.188053 -0.002350 -0.001477 -0.001263
6 C 2.686644 -2.216299 -0.029419 0.000665 0.001216 0.001107
7 C 0.049909 -2.219748 -0.081829 0.000319 -0.000259 -0.000192
8 N -1.101600 -4.784076 -0.177750 -0.001172 -0.000827 0.000318
9 O -2.664823 -5.200585 -1.872795 -0.000495 0.000927 -0.001418
10 O -0.334508 -6.338277 1.392636 0.000213 0.000605 0.000423
11 O 6.549429 0.005792 -0.299534 0.001662 -0.002127 -0.000585
12 N -1.320370 4.776898 0.226555 -0.004664 -0.000926 0.002060
13 O -3.570666 4.846641 0.858673 0.001419 0.000096 -0.000776
14 O 0.008540 6.678580 -0.174443 0.002700 0.004642 -0.000182
15 H -5.220370 1.300232 -1.118575 -0.000420 0.001449 0.002848
16 H -5.007481 0.148717 1.960708 -0.000094 0.000894 0.001300
17 H -4.998341 -2.063739 -0.605595 -0.000376 -0.001421 0.001070
18 H 3.464644 4.206033 -0.186622 -0.000728 0.000044 0.000642
19 H 3.734395 -3.992518 0.101399 0.000543 -0.000670 0.001387
20 H 7.205093 1.739764 -0.352514 0.000914 0.001342 -0.000018
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -754.98254060 -6.3D-04 0.00530 0.00107 0.07868 0.25484 109.6
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 1.50863 -0.00048
2 Stretch 1 15 1.09809 -0.00032
3 Stretch 1 16 1.10771 0.00139
4 Stretch 1 17 1.09676 0.00108
5 Stretch 2 3 1.41880 0.00183
6 Stretch 2 7 1.41666 -0.00073
7 Stretch 3 4 1.40609 0.00279
8 Stretch 3 12 1.49566 0.00375
9 Stretch 4 5 1.40114 0.00198
10 Stretch 4 18 1.09297 -0.00028
11 Stretch 5 6 1.40231 -0.00025
12 Stretch 5 11 1.36573 0.00263
13 Stretch 6 7 1.39558 0.00094
14 Stretch 6 19 1.09347 0.00094
15 Stretch 7 8 1.48839 -0.00002
16 Stretch 8 9 1.23994 0.00119
17 Stretch 8 10 1.23765 -0.00005
18 Stretch 11 20 0.98139 0.00158
19 Stretch 12 13 1.23745 -0.00157
20 Stretch 12 14 1.24589 0.00530
21 Bend 1 2 3 125.13434 0.00146
22 Bend 1 2 7 121.68356 -0.00208
23 Bend 2 1 15 111.82560 0.00059
24 Bend 2 1 16 109.30136 -0.00088
25 Bend 2 1 17 111.54070 0.00041
26 Bend 2 3 4 123.64952 -0.00162
27 Bend 2 3 12 121.98868 0.00143
28 Bend 2 7 6 124.99034 0.00107
29 Bend 2 7 8 120.72981 -0.00196
30 Bend 3 2 7 113.16921 0.00062
31 Bend 3 4 5 119.88773 -0.00061
32 Bend 3 4 18 117.55393 -0.00007
33 Bend 3 12 13 118.27324 -0.00011
34 Bend 3 12 14 117.30391 0.00042
35 Bend 4 3 12 114.34175 0.00019
36 Bend 4 5 6 118.92156 0.00013
37 Bend 4 5 11 123.88140 0.00058
38 Bend 5 4 18 122.51482 0.00068
39 Bend 5 6 7 119.01923 0.00036
40 Bend 5 6 19 120.50302 -0.00024
41 Bend 5 11 20 108.77132 0.00037
42 Bend 6 5 11 117.18213 -0.00071
43 Bend 6 7 8 114.27985 0.00089
44 Bend 7 6 19 120.46984 -0.00013
45 Bend 7 8 9 117.37856 -0.00077
46 Bend 7 8 10 116.65900 -0.00005
47 Bend 9 8 10 125.90309 0.00082
48 Bend 13 12 14 124.41015 -0.00031
49 Bend 15 1 16 104.43381 -0.00076
50 Bend 15 1 17 110.60506 0.00060
51 Bend 16 1 17 108.85057 -0.00008
52 Torsion 1 2 3 4 -177.79187 0.00026
53 Torsion 1 2 3 12 3.93024 0.00039
54 Torsion 1 2 7 6 -177.14744 0.00002
55 Torsion 1 2 7 8 2.85693 0.00009
56 Torsion 2 3 4 5 -3.94011 -0.00020
57 Torsion 2 3 4 18 178.39876 0.00003
58 Torsion 2 3 12 13 12.43369 -0.00027
59 Torsion 2 3 12 14 -168.80478 -0.00042
60 Torsion 2 7 6 5 -6.18604 -0.00058
61 Torsion 2 7 6 19 174.83206 -0.00038
62 Torsion 2 7 8 9 52.51643 0.00010
63 Torsion 2 7 8 10 -130.11818 0.00011
64 Torsion 3 2 1 15 37.90179 -0.00111
65 Torsion 3 2 1 16 -77.23363 0.00001
66 Torsion 3 2 1 17 162.34920 0.00044
67 Torsion 3 2 7 6 1.60996 0.00011
68 Torsion 3 2 7 8 -178.38567 0.00018
69 Torsion 3 4 5 6 -0.84645 -0.00012
70 Torsion 3 4 5 11 -179.40016 0.00004
71 Torsion 4 3 2 7 3.50113 0.00022
72 Torsion 4 3 12 13 -165.99291 -0.00013
73 Torsion 4 3 12 14 12.76862 -0.00028
74 Torsion 4 5 6 7 5.58473 0.00049
75 Torsion 4 5 6 19 -175.43372 0.00028
76 Torsion 4 5 11 20 0.27653 -0.00006
77 Torsion 5 4 3 12 174.45679 -0.00029
78 Torsion 5 6 7 8 173.80984 -0.00066
79 Torsion 6 5 4 18 176.69445 -0.00039
80 Torsion 6 5 11 20 -178.30041 0.00010
81 Torsion 6 7 8 9 -127.47965 0.00017
82 Torsion 6 7 8 10 49.88575 0.00018
83 Torsion 7 2 1 15 -143.49513 -0.00103
84 Torsion 7 2 1 16 101.36945 0.00009
85 Torsion 7 2 1 17 -19.04772 0.00052
86 Torsion 7 2 3 12 -174.77676 0.00034
87 Torsion 7 6 5 11 -175.76501 0.00035
88 Torsion 8 7 6 19 -5.17206 -0.00045
89 Torsion 11 5 4 18 -1.85927 -0.00022
90 Torsion 11 5 6 19 3.21654 0.00015
91 Torsion 12 3 4 18 -3.20434 -0.00006
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 106.2
Time prior to 1st pass: 106.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9808441686 -1.64D+03 6.82D-04 7.91D-03 107.2
d= 0,ls=0.0,diis 2 -754.9828659227 -2.02D-03 1.64D-04 3.95D-04 108.1
d= 0,ls=0.0,diis 3 -754.9827122170 1.54D-04 1.54D-04 1.88D-03 109.1
d= 0,ls=0.0,diis 4 -754.9828615041 -1.49D-04 7.30D-05 4.60D-04 110.0
d= 0,ls=0.0,diis 5 -754.9828995640 -3.81D-05 2.78D-05 9.91D-05 111.0
d= 0,ls=0.0,diis 6 -754.9829100717 -1.05D-05 5.19D-06 1.40D-06 111.9
d= 0,ls=0.0,diis 7 -754.9829102426 -1.71D-07 1.56D-06 1.04D-07 112.9
Total DFT energy = -754.982910242600
One electron energy = -2791.634348693592
Coulomb energy = 1245.450282678550
Exchange-Corr. energy = -95.865840292285
Nuclear repulsion energy = 887.066996064728
Numeric. integr. density = 101.999980643073
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.913501D+00
MO Center= -2.3D+00, -9.2D-02, 1.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992560 1 C s
Vector 15 Occ=2.000000D+00 E=-1.137841D+00
MO Center= -6.7D-01, -2.8D+00, -1.2D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351185 8 N s 111 0.245334 8 N s
122 0.232442 9 O s 137 0.232668 10 O s
126 0.194074 9 O s 141 0.189958 10 O s
106 -0.163971 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134836D+00
MO Center= -8.2D-01, 2.8D+00, 1.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351488 12 N s 171 0.237955 12 N s
182 0.234888 13 O s 197 0.230370 14 O s
186 0.197590 13 O s 201 0.186802 14 O s
166 -0.163511 12 N s
Vector 17 Occ=2.000000D+00 E=-1.008161D+00
MO Center= 3.2D+00, 1.5D-01, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469384 11 O s 152 0.437540 11 O s
151 -0.201117 11 O s 62 0.158580 5 C s
Vector 18 Occ=2.000000D+00 E=-9.759908D-01
MO Center= -7.0D-01, -2.9D+00, -1.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316371 9 O s 137 -0.315276 10 O s
126 0.298694 9 O s 141 -0.295656 10 O s
110 -0.249006 8 N pz 108 -0.187942 8 N px
Vector 19 Occ=2.000000D+00 E=-9.718592D-01
MO Center= -8.3D-01, 2.8D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.315115 14 O s 182 0.312840 13 O s
197 -0.314128 14 O s 186 0.311065 13 O s
168 -0.278078 12 N px
Vector 20 Occ=2.000000D+00 E=-8.354548D-01
MO Center= 2.8D-01, -3.4D-02, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.206727 7 C s 32 0.197502 3 C s
17 0.194480 2 C s
Vector 21 Occ=2.000000D+00 E=-7.661393D-01
MO Center= 6.2D-02, 3.9D-02, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.228456 3 C s 92 -0.220248 7 C s
109 -0.169512 8 N py 169 -0.169281 12 N py
Vector 22 Occ=2.000000D+00 E=-7.390315D-01
MO Center= 5.4D-01, -3.7D-02, -4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225225 5 C s 17 -0.194023 2 C s
77 0.166426 6 C s 66 0.156721 5 C s
47 0.153422 4 C s
Vector 23 Occ=2.000000D+00 E=-6.866604D-01
MO Center= -7.9D-01, -3.7D-02, -1.1D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206005 1 C s 6 0.201817 1 C s
111 -0.165921 8 N s 171 -0.166154 12 N s
17 0.163334 2 C s 109 -0.162523 8 N py
169 0.161669 12 N py
Vector 24 Occ=2.000000D+00 E=-6.540774D-01
MO Center= 8.8D-01, 2.8D-01, -3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.243320 4 C s 51 0.219722 4 C s
77 -0.214997 6 C s 64 0.208450 5 C py
81 -0.182216 6 C s 171 -0.178442 12 N s
33 0.150268 3 C px
Vector 25 Occ=2.000000D+00 E=-6.274354D-01
MO Center= -5.5D-01, -1.3D-01, -2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248226 1 C s 2 0.230696 1 C s
18 -0.194821 2 C px 94 -0.171119 7 C py
34 0.158058 3 C py
Vector 26 Occ=2.000000D+00 E=-5.772728D-01
MO Center= 1.2D+00, -3.6D-01, -9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.266534 11 O px 93 0.190065 7 C px
154 0.179517 11 O py 81 0.162507 6 C s
62 -0.159984 5 C s 6 0.158198 1 C s
221 0.151963 20 H s
Vector 27 Occ=2.000000D+00 E=-5.435647D-01
MO Center= -2.5D-01, 6.9D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.316982 12 N s 186 -0.263956 13 O s
201 -0.261190 14 O s 167 0.202561 12 N s
111 -0.187347 8 N s 19 -0.186005 2 C py
141 0.177682 10 O s 197 -0.161452 14 O s
32 -0.157448 3 C s 182 -0.157314 13 O s
Vector 28 Occ=2.000000D+00 E=-5.222184D-01
MO Center= 2.4D-01, -7.6D-01, -5.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.266281 10 O s 111 0.248168 8 N s
126 -0.248518 9 O s 186 -0.192517 13 O s
63 -0.174355 5 C px 109 -0.162046 8 N py
153 0.159941 11 O px 107 0.158976 8 N s
49 -0.153706 4 C py 137 -0.152609 10 O s
Vector 29 Occ=2.000000D+00 E=-5.018757D-01
MO Center= -5.9D-02, -6.1D-01, -8.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.262757 8 N px 33 -0.172885 3 C px
110 -0.172425 8 N pz 125 -0.165899 9 O pz
64 0.162782 5 C py 48 0.160911 4 C px
138 0.155666 10 O px
Vector 30 Occ=2.000000D+00 E=-4.886030D-01
MO Center= -2.7D-01, 9.1D-01, -4.4D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.253543 12 N pz 169 0.230266 12 N py
201 -0.209400 14 O s 108 0.177388 8 N px
110 -0.168826 8 N pz 200 0.169575 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.849496D-01
MO Center= -2.2D-01, 2.1D+00, 6.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.351243 12 N pz 201 0.226296 14 O s
174 0.190318 12 N pz 169 -0.185492 12 N py
185 0.184914 13 O pz 198 0.184620 14 O px
48 0.171426 4 C px 33 -0.153297 3 C px
Vector 32 Occ=2.000000D+00 E=-4.764564D-01
MO Center= -1.7D-01, -4.6D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.251761 8 N py 126 0.219614 9 O s
19 0.181841 2 C py 94 -0.179805 7 C py
49 -0.173710 4 C py 123 -0.173439 9 O px
110 0.157249 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.680202D-01
MO Center= -1.2D-01, -1.7D+00, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.327170 10 O s 110 -0.288453 8 N pz
126 -0.225151 9 O s 139 -0.222884 10 O py
123 0.194279 9 O px 137 0.162233 10 O s
Vector 34 Occ=2.000000D+00 E=-4.648856D-01
MO Center= 1.2D-02, -4.3D-01, 2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.201841 13 O s 168 0.195725 12 N px
183 -0.186761 13 O px 126 0.179413 9 O s
141 -0.173243 10 O s 78 -0.164709 6 C px
108 0.165350 8 N px 81 -0.161361 6 C s
219 -0.156347 19 H s
Vector 35 Occ=2.000000D+00 E=-4.497361D-01
MO Center= -3.6D-01, 1.6D+00, 8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256515 12 N px 183 -0.238424 13 O px
199 -0.238896 14 O py 201 -0.235164 14 O s
186 0.229942 13 O s 21 0.167965 2 C s
Vector 36 Occ=2.000000D+00 E=-4.371565D-01
MO Center= 1.7D-01, -1.0D+00, -8.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.244697 8 N px 78 0.223980 6 C px
93 -0.214241 7 C px 125 -0.193352 9 O pz
153 0.192350 11 O px 19 -0.169553 2 C py
140 -0.162881 10 O pz 63 -0.160634 5 C px
64 -0.157940 5 C py
Vector 37 Occ=2.000000D+00 E=-4.019705D-01
MO Center= 7.6D-01, 2.7D-02, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259139 5 C pz 155 0.259461 11 O pz
5 0.183210 1 C pz 20 0.171089 2 C pz
159 0.168103 11 O pz 80 0.163202 6 C pz
50 0.153818 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.925222D-01
MO Center= 8.9D-01, -9.5D-02, -6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.229143 6 C py 154 -0.210356 11 O py
4 0.200814 1 C py 49 0.185347 4 C py
64 -0.157686 5 C py 153 0.156624 11 O px
217 0.157001 18 H s 219 -0.155245 19 H s
Vector 39 Occ=2.000000D+00 E=-3.809714D-01
MO Center= -3.4D-01, 5.5D-02, 2.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.328258 1 C pz 155 -0.276103 11 O pz
65 -0.210960 5 C pz 159 -0.186297 11 O pz
213 0.174311 16 H s 9 0.165440 1 C pz
20 0.152720 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.671394D-01
MO Center= -4.1D-01, -1.5D-02, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.340613 2 C px 3 0.320733 1 C px
78 -0.204988 6 C px 7 0.183267 1 C px
93 0.175538 7 C px 51 0.153323 4 C s
Vector 41 Occ=2.000000D+00 E=-3.539497D-01
MO Center= -1.3D+00, -8.9D-02, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.342001 1 C py 215 -0.194869 17 H s
211 0.183890 15 H s 8 0.170249 1 C py
19 -0.163579 2 C py 216 -0.159423 17 H s
Vector 42 Occ=2.000000D+00 E=-3.529912D-01
MO Center= 2.0D+00, 3.2D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.365882 11 O py 153 -0.238044 11 O px
158 0.224445 11 O py 48 -0.203270 4 C px
156 -0.203745 11 O s 64 -0.190878 5 C py
157 -0.179203 11 O px 51 -0.168987 4 C s
79 0.150179 6 C py
Vector 43 Occ=2.000000D+00 E=-3.221245D-01
MO Center= 5.1D-01, -8.5D-02, 2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347200 11 O pz 159 0.251556 11 O pz
95 -0.226821 7 C pz 35 -0.205076 3 C pz
5 0.199971 1 C pz 20 -0.167996 2 C pz
99 -0.150628 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.849825D-01
MO Center= -4.2D-01, -2.0D+00, 1.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.400614 10 O px 125 0.277530 9 O pz
142 0.272324 10 O px 123 -0.223336 9 O px
129 0.199396 9 O pz 140 -0.190295 10 O pz
35 -0.155344 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.845686D-01
MO Center= -6.0D-01, 4.6D-02, 7.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.311299 13 O pz 123 0.250234 9 O px
200 -0.225042 14 O pz 189 0.217128 13 O pz
140 0.209389 10 O pz 95 0.176246 7 C pz
127 0.174367 9 O px 35 -0.165634 3 C pz
204 -0.158593 14 O pz 50 -0.153536 4 C pz
Vector 46 Occ=2.000000D+00 E=-2.793909D-01
MO Center= -4.4D-01, 1.7D+00, 5.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.391145 14 O pz 185 -0.313919 13 O pz
204 0.273577 14 O pz 189 -0.219800 13 O pz
198 0.207213 14 O px 35 -0.165008 3 C pz
Vector 47 Occ=2.000000D+00 E=-2.705970D-01
MO Center= -7.5D-01, 1.2D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.327624 9 O py 184 -0.275908 13 O py
199 -0.253533 14 O py 139 0.237136 10 O py
128 0.229100 9 O py 188 -0.191241 13 O py
36 -0.183833 3 C s 203 -0.176698 14 O py
143 0.171169 10 O py 198 0.160345 14 O px
Vector 48 Occ=2.000000D+00 E=-2.605502D-01
MO Center= -6.7D-01, -3.7D-02, -6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.316168 9 O py 199 0.276227 14 O py
139 0.264348 10 O py 128 0.224831 9 O py
184 0.220736 13 O py 198 -0.204666 14 O px
203 0.195441 14 O py 143 0.191654 10 O py
94 0.175945 7 C py 34 0.170867 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450085D-01
MO Center= -8.5D-01, 1.9D+00, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.457247 13 O py 198 0.361462 14 O px
188 0.310112 13 O py 202 0.250534 14 O px
Vector 50 Occ=2.000000D+00 E=-2.445474D-01
MO Center= -2.7D-01, -1.5D+00, 1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.299785 9 O py 139 -0.247309 10 O py
138 -0.243522 10 O px 140 -0.224890 10 O pz
80 0.213731 6 C pz 128 0.201875 9 O py
125 -0.185714 9 O pz 184 -0.181861 13 O py
142 -0.167691 10 O px 143 -0.163302 10 O py
Vector 51 Occ=2.000000D+00 E=-2.297056D-01
MO Center= 9.2D-01, -2.4D-02, -8.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.333511 11 O pz 20 0.294859 2 C pz
159 0.263294 11 O pz 65 -0.240983 5 C pz
50 -0.232563 4 C pz 24 0.207156 2 C pz
54 -0.182862 4 C pz 80 -0.171237 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.301874D-01
MO Center= -2.1D-01, 1.1D+00, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.345805 12 N pz 185 -0.294289 13 O pz
200 -0.276743 14 O pz 174 0.255966 12 N pz
189 -0.244521 13 O pz 54 -0.241598 4 C pz
80 0.239252 6 C pz 84 0.238894 6 C pz
204 -0.236607 14 O pz 50 -0.224546 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.220285D-01
MO Center= -6.6D-01, -1.5D+00, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.321554 8 N px 110 -0.282858 8 N pz
123 -0.246766 9 O px 114 -0.242930 8 N pz
138 -0.236902 10 O px 140 0.222316 10 O pz
125 0.218095 9 O pz 127 -0.216634 9 O px
142 -0.208520 10 O px 20 0.205025 2 C pz
Vector 54 Occ=0.000000D+00 E=-5.836566D-02
MO Center= 3.3D-01, -4.1D-01, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.416731 7 C pz 95 0.400495 7 C pz
54 0.350349 4 C pz 50 0.278688 4 C pz
24 -0.259585 2 C pz 20 -0.235151 2 C pz
65 -0.232637 5 C pz 69 -0.229368 5 C pz
108 0.183631 8 N px 112 0.180264 8 N px
Vector 55 Occ=0.000000D+00 E=-5.008917D-02
MO Center= 4.4D-01, 6.7D-01, -1.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367313 3 C pz 69 -0.352886 5 C pz
35 0.343192 3 C pz 65 -0.341764 5 C pz
84 0.341098 6 C pz 170 -0.313649 12 N pz
80 0.263187 6 C pz 24 -0.259315 2 C pz
20 -0.247455 2 C pz 174 -0.247163 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.741333D-03
MO Center= 3.5D+00, 1.1D+00, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.283952 20 H s 156 -0.957115 11 O s
53 -0.565450 4 C py 218 0.477199 18 H s
158 -0.435638 11 O py 66 -0.350263 5 C s
154 -0.306216 11 O py 67 0.287767 5 C px
68 -0.245543 5 C py 221 0.179269 20 H s
Vector 57 Occ=0.000000D+00 E= 2.961228D-02
MO Center= 4.1D-01, 1.6D-03, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.832497 8 N s 171 0.776017 12 N s
96 -0.669182 7 C s 218 0.622750 18 H s
220 0.620960 19 H s 66 -0.561820 5 C s
6 0.536667 1 C s 36 -0.512794 3 C s
53 -0.318071 4 C py 156 0.317830 11 O s
Vector 58 Occ=0.000000D+00 E= 6.641939D-02
MO Center= 4.9D-01, 6.3D-02, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.546962 16 H s 69 0.446765 5 C pz
54 -0.435822 4 C pz 84 -0.387577 6 C pz
220 -0.380300 19 H s 39 0.350924 3 C pz
65 0.351878 5 C pz 9 -0.324532 1 C pz
171 0.321431 12 N s 99 0.306312 7 C pz
Vector 59 Occ=0.000000D+00 E= 8.461052D-02
MO Center= 1.5D-01, 4.3D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.039080 18 H s 212 0.826382 15 H s
6 -0.792514 1 C s 111 -0.707495 8 N s
53 -0.564978 4 C py 171 0.512026 12 N s
51 -0.490927 4 C s 220 -0.486103 19 H s
81 0.376570 6 C s 8 -0.364777 1 C py
Vector 60 Occ=0.000000D+00 E= 9.284150D-02
MO Center= 1.1D-01, -5.2D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.306079 19 H s 6 -1.123923 1 C s
214 0.789441 16 H s 83 0.714944 6 C py
171 -0.641585 12 N s 38 0.619719 3 C py
216 0.549708 17 H s 82 -0.533279 6 C px
218 0.467607 18 H s 81 -0.390725 6 C s
Vector 61 Occ=0.000000D+00 E= 1.060122D-01
MO Center= -1.2D+00, 6.4D-02, 8.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.559815 1 C s 212 -1.056743 15 H s
214 -0.993691 16 H s 111 -0.883820 8 N s
218 0.730756 18 H s 220 0.472040 19 H s
171 -0.433961 12 N s 7 -0.415080 1 C px
8 0.408213 1 C py 37 -0.390830 3 C px
Vector 62 Occ=0.000000D+00 E= 1.362099D-01
MO Center= -1.8D+00, -2.0D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.396505 17 H s 8 0.944036 1 C py
212 -0.898754 15 H s 96 0.821148 7 C s
6 -0.772845 1 C s 171 0.722310 12 N s
36 -0.716551 3 C s 220 -0.481630 19 H s
82 0.414074 6 C px 214 0.342655 16 H s
Vector 63 Occ=0.000000D+00 E= 1.477991D-01
MO Center= -3.3D-01, 4.6D-01, 3.6D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.108578 4 C s 218 -0.985867 18 H s
212 0.890620 15 H s 81 -0.842327 6 C s
214 -0.809903 16 H s 96 0.799434 7 C s
171 0.788814 12 N s 9 0.781378 1 C pz
220 0.752295 19 H s 36 -0.600475 3 C s
Vector 64 Occ=0.000000D+00 E= 1.487901D-01
MO Center= -8.7D-01, -7.0D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.121673 8 N s 214 -1.066465 16 H s
9 0.881861 1 C pz 220 -0.884195 19 H s
216 0.844022 17 H s 83 -0.659519 6 C py
81 0.649061 6 C s 98 0.562572 7 C py
51 -0.482453 4 C s 212 0.448127 15 H s
Vector 65 Occ=0.000000D+00 E= 1.668581D-01
MO Center= 1.3D+00, 5.8D-01, -3.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.178331 5 C px 22 1.168049 2 C px
218 0.939294 18 H s 98 -0.799897 7 C py
38 0.701098 3 C py 156 -0.680490 11 O s
7 0.673531 1 C px 83 0.654667 6 C py
53 -0.639391 4 C py 157 0.642292 11 O px
Vector 66 Occ=0.000000D+00 E= 1.687113D-01
MO Center= -5.0D-01, -7.4D-02, 4.1D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.924228 2 C s 66 1.647686 5 C s
7 -1.154188 1 C px 96 -0.897609 7 C s
6 -0.848530 1 C s 81 -0.804151 6 C s
36 -0.773046 3 C s 22 -0.686040 2 C px
82 -0.679181 6 C px 171 0.551005 12 N s
Vector 67 Occ=0.000000D+00 E= 2.015495D-01
MO Center= -5.1D-01, -1.5D+00, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.036820 8 N py 6 1.005162 1 C s
82 -0.963732 6 C px 98 -0.849676 7 C py
97 -0.771211 7 C px 22 0.765538 2 C px
141 -0.687999 10 O s 68 -0.684007 5 C py
111 0.684141 8 N s 126 -0.671066 9 O s
Vector 68 Occ=0.000000D+00 E= 2.138770D-01
MO Center= -9.1D-01, 1.8D+00, 7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.972678 12 N s 173 0.937176 12 N py
186 -0.830004 13 O s 37 -0.701871 3 C px
66 -0.696877 5 C s 201 -0.679131 14 O s
36 0.651454 3 C s 51 0.651836 4 C s
81 0.634783 6 C s 187 -0.606866 13 O px
Vector 69 Occ=0.000000D+00 E= 2.328176D-01
MO Center= 2.4D-01, 1.7D-01, -5.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.071548 5 C s 22 1.611405 2 C px
36 -1.537886 3 C s 6 1.505443 1 C s
83 -1.272608 6 C py 7 1.261196 1 C px
52 -1.181719 4 C px 37 -1.133237 3 C px
21 -1.031496 2 C s 67 -0.901053 5 C px
Vector 70 Occ=0.000000D+00 E= 2.402377D-01
MO Center= 2.7D-01, -2.1D-01, -3.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.844548 7 C s 36 -1.321118 3 C s
82 1.265683 6 C px 81 -0.990842 6 C s
97 0.972838 7 C px 52 -0.892687 4 C px
218 0.799490 18 H s 51 0.725404 4 C s
53 -0.691348 4 C py 216 -0.593625 17 H s
Vector 71 Occ=0.000000D+00 E= 2.600357D-01
MO Center= 8.2D-02, 6.0D-01, 1.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.543386 7 C s 66 1.470314 5 C s
82 -1.017089 6 C px 38 -0.763781 3 C py
201 0.706237 14 O s 172 -0.675829 12 N px
22 -0.663720 2 C px 23 -0.630350 2 C py
156 -0.623743 11 O s 173 -0.610557 12 N py
Vector 72 Occ=0.000000D+00 E= 2.775957D-01
MO Center= -3.2D-01, -1.2D+00, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.724648 3 C s 114 1.042025 8 N pz
52 1.009759 4 C px 126 0.913220 9 O s
23 -0.813910 2 C py 141 -0.794536 10 O s
81 -0.758932 6 C s 66 -0.739230 5 C s
112 0.684261 8 N px 96 -0.653051 7 C s
Vector 73 Occ=0.000000D+00 E= 3.380322D-01
MO Center= 5.8D-01, -5.3D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.643846 6 C s 97 -1.802449 7 C px
23 1.524991 2 C py 51 -1.419002 4 C s
68 1.423906 5 C py 36 -1.233056 3 C s
37 0.907551 3 C px 83 0.767920 6 C py
141 -0.761135 10 O s 114 0.743314 8 N pz
Vector 74 Occ=0.000000D+00 E= 3.722588D-01
MO Center= -3.4D-02, -3.7D-02, -7.9D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.974388 4 C s 22 3.128343 2 C px
66 -3.027139 5 C s 81 3.020353 6 C s
96 -2.989846 7 C s 67 2.910248 5 C px
36 -2.711208 3 C s 37 -2.390366 3 C px
98 -2.369170 7 C py 83 2.353868 6 C py
Vector 75 Occ=0.000000D+00 E= 3.813951D-01
MO Center= 3.9D-02, 2.4D-01, -1.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.403348 2 C s 38 3.002652 3 C py
22 2.413362 2 C px 37 2.289436 3 C px
23 2.049129 2 C py 52 1.931761 4 C px
66 -1.771960 5 C s 172 -1.571157 12 N px
98 -1.516949 7 C py 53 -1.368133 4 C py
Vector 76 Occ=0.000000D+00 E= 3.850349D-01
MO Center= 5.6D-01, 1.5D-01, -3.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.825868 7 C px 23 2.794340 2 C py
82 -2.732770 6 C px 68 -2.440106 5 C py
52 2.038079 4 C px 98 1.755701 7 C py
37 1.679710 3 C px 83 -1.458725 6 C py
53 -1.438897 4 C py 21 -1.102208 2 C s
Vector 77 Occ=0.000000D+00 E= 4.374889D-01
MO Center= 3.4D-01, -4.7D-02, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.427806 2 C pz 95 0.423814 7 C pz
50 0.417607 4 C pz 80 0.382109 6 C pz
35 0.379965 3 C pz 99 -0.364320 7 C pz
37 -0.349207 3 C px 23 -0.346161 2 C py
65 0.334673 5 C pz 9 -0.322020 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.463381D-01
MO Center= -8.0D-01, -2.6D-01, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.476467 7 C s 36 -0.987698 3 C s
113 -0.984168 8 N py 98 -0.958019 7 C py
38 -0.880365 3 C py 37 0.838869 3 C px
173 -0.802927 12 N py 97 -0.731594 7 C px
8 -0.620797 1 C py 51 -0.531984 4 C s
Vector 79 Occ=0.000000D+00 E= 4.491190D-01
MO Center= 2.9D-01, 3.6D-01, 6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.142981 2 C s 36 0.771220 3 C s
38 0.716243 3 C py 22 0.710967 2 C px
173 0.660926 12 N py 98 -0.570431 7 C py
66 0.546915 5 C s 32 -0.533283 3 C s
47 -0.463698 4 C s 17 -0.437466 2 C s
Vector 80 Occ=0.000000D+00 E= 4.733691D-01
MO Center= 6.4D-01, 2.7D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.104269 5 C px 81 1.462885 6 C s
36 -1.380941 3 C s 51 1.369046 4 C s
156 -1.045130 11 O s 96 -0.938599 7 C s
83 0.887478 6 C py 53 -0.824977 4 C py
82 -0.787099 6 C px 21 0.534803 2 C s
Vector 81 Occ=0.000000D+00 E= 4.870198D-01
MO Center= -1.4D-01, -1.6D-01, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.240657 5 C px 96 -0.847666 7 C s
51 0.837944 4 C s 9 0.812770 1 C pz
81 0.784885 6 C s 53 -0.723747 4 C py
156 -0.578271 11 O s 82 -0.549772 6 C px
38 0.518561 3 C py 5 -0.421227 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.955291D-01
MO Center= 3.8D-01, -1.8D-01, -8.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.845375 7 C py 52 0.670163 4 C px
37 0.602083 3 C px 173 -0.486711 12 N py
7 0.473217 1 C px 23 0.453996 2 C py
21 -0.423277 2 C s 113 0.425044 8 N py
38 -0.412379 3 C py 96 0.399440 7 C s
Vector 83 Occ=0.000000D+00 E= 5.093732D-01
MO Center= 3.8D-01, 1.8D-01, -9.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.627378 3 C py 84 0.560531 6 C pz
51 0.549071 4 C s 80 -0.522567 6 C pz
82 -0.514973 6 C px 81 0.406467 6 C s
97 -0.387647 7 C px 35 0.383913 3 C pz
173 0.380426 12 N py 36 -0.377763 3 C s
center of mass
--------------
x = 0.03257324 y = 0.00044365 z = -0.04000556
moments of inertia (a.u.)
------------------
3198.631412190848 12.282464926433 27.918831745692
12.282464926433 1913.510860840221 -87.856588787142
27.918831745692 -87.856588787142 4897.276706061548
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.203844 -0.796495 -0.796495 2.796834
1 0 1 0 0.425262 -0.163526 -0.163526 0.752314
1 0 0 1 -0.033462 2.008117 2.008117 -4.049697
2 2 0 0 -52.006532 -516.137954 -516.137954 980.269377
2 1 1 0 4.407413 1.646547 1.646547 1.114319
2 1 0 1 -0.802114 7.527857 7.527857 -15.857828
2 0 2 0 -71.464815 -819.222823 -819.222823 1566.980831
2 0 1 1 -0.438763 -21.771294 -21.771294 43.103825
2 0 0 2 -58.937342 -57.818047 -57.818047 56.698753
Line search:
step= 1.00 grad=-5.4D-04 hess= 1.7D-04 energy= -754.982910 mode=downhill
new step= 1.60 predicted energy= -754.982971
--------
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 C 6.0000 -2.29981255 -0.08416914 0.01534259
2 C 6.0000 -0.79167378 -0.01754843 -0.02358569
3 C 6.0000 -0.04206439 1.18666806 -0.01099066
4 C 6.0000 1.35699429 1.23758325 -0.08406768
5 C 6.0000 2.09967011 0.05025459 -0.09282286
6 C 6.0000 1.41747570 -1.17433359 -0.01493315
7 C 6.0000 0.02091466 -1.17933111 -0.04562987
8 N 7.0000 -0.56867192 -2.53850053 -0.10605110
9 O 8.0000 -1.41309747 -2.76626221 -0.98266750
10 O 8.0000 -0.12486116 -3.37340979 0.69418604
11 O 8.0000 3.46134961 0.00760055 -0.14967611
12 N 7.0000 -0.69474771 2.51385231 0.12020390
13 O 8.0000 -1.87142394 2.55850313 0.50112188
14 O 8.0000 -0.00781748 3.50828821 -0.14853216
15 H 1.0000 -2.75610945 0.68617680 -0.62402137
16 H 1.0000 -2.66434424 0.13508889 1.03696427
17 H 1.0000 -2.66020009 -1.07298641 -0.29208481
18 H 1.0000 1.83591468 2.22117983 -0.09635551
19 H 1.0000 1.97188017 -2.11330877 0.05551245
20 H 1.0000 3.79642104 0.92780730 -0.16645971
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.4722556670
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.0270488508 0.3853547919 -4.1801529894
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 113.0
Time prior to 1st pass: 113.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9822207447 -1.64D+03 4.10D-04 2.87D-03 114.0
d= 0,ls=0.0,diis 2 -754.9829545682 -7.34D-04 9.35D-05 1.38D-04 114.9
d= 0,ls=0.0,diis 3 -754.9829092423 4.53D-05 8.76D-05 5.74D-04 115.9
d= 0,ls=0.0,diis 4 -754.9829530029 -4.38D-05 4.29D-05 1.60D-04 116.8
d= 0,ls=0.0,diis 5 -754.9829662489 -1.32D-05 1.66D-05 3.49D-05 117.8
d= 0,ls=0.0,diis 6 -754.9829699338 -3.68D-06 3.27D-06 5.75D-07 118.7
d= 0,ls=0.0,diis 7 -754.9829699994 -6.56D-08 1.30D-06 7.37D-08 119.6
Total DFT energy = -754.982969999422
One electron energy = -2792.431567371793
Coulomb energy = 1245.848278891177
Exchange-Corr. energy = -95.871937185760
Nuclear repulsion energy = 887.472255666954
Numeric. integr. density = 101.999987506999
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.913746D+00
MO Center= -2.3D+00, -8.4D-02, 1.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992561 1 C s
Vector 15 Occ=2.000000D+00 E=-1.137837D+00
MO Center= -6.6D-01, -2.8D+00, -1.3D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351187 8 N s 111 0.245479 8 N s
122 0.232982 9 O s 137 0.231809 10 O s
126 0.194732 9 O s 141 0.189013 10 O s
106 -0.163972 8 N s
Vector 16 Occ=2.000000D+00 E=-1.136203D+00
MO Center= -8.1D-01, 2.8D+00, 1.5D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351610 12 N s 171 0.238514 12 N s
182 0.232224 13 O s 197 0.232368 14 O s
186 0.195371 13 O s 201 0.188778 14 O s
166 -0.163699 12 N s
Vector 17 Occ=2.000000D+00 E=-1.008888D+00
MO Center= 3.2D+00, 1.5D-01, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469030 11 O s 152 0.437457 11 O s
151 -0.201074 11 O s 62 0.158601 5 C s
Vector 18 Occ=2.000000D+00 E=-9.754327D-01
MO Center= -6.9D-01, -2.9D+00, -1.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.315946 9 O s 137 -0.315583 10 O s
126 0.298242 9 O s 141 -0.296256 10 O s
110 -0.246448 8 N pz 108 -0.191291 8 N px
Vector 19 Occ=2.000000D+00 E=-9.727550D-01
MO Center= -8.4D-01, 2.8D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314476 13 O s 186 0.312114 13 O s
197 -0.311945 14 O s 201 -0.312808 14 O s
168 -0.277378 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357641D-01
MO Center= 2.8D-01, -2.4D-02, -3.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.205919 7 C s 32 0.198907 3 C s
17 0.194045 2 C s
Vector 21 Occ=2.000000D+00 E=-7.670086D-01
MO Center= 5.8D-02, 3.0D-02, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.227739 3 C s 92 -0.221027 7 C s
109 -0.170850 8 N py 169 -0.170621 12 N py
Vector 22 Occ=2.000000D+00 E=-7.390637D-01
MO Center= 5.4D-01, -3.1D-02, -4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225581 5 C s 17 -0.193029 2 C s
77 0.165293 6 C s 66 0.156792 5 C s
47 0.154954 4 C s
Vector 23 Occ=2.000000D+00 E=-6.872427D-01
MO Center= -7.9D-01, -3.7D-02, -6.3D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.205655 1 C s 6 0.201101 1 C s
17 0.165618 2 C s 111 -0.165470 8 N s
171 -0.165490 12 N s 109 -0.163632 8 N py
169 0.162476 12 N py 94 0.150674 7 C py
Vector 24 Occ=2.000000D+00 E=-6.544015D-01
MO Center= 8.9D-01, 2.7D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.243212 4 C s 51 0.219218 4 C s
77 -0.215847 6 C s 64 0.208672 5 C py
81 -0.183063 6 C s 171 -0.177298 12 N s
33 0.150543 3 C px
Vector 25 Occ=2.000000D+00 E=-6.275849D-01
MO Center= -5.6D-01, -1.3D-01, -2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.249480 1 C s 2 0.231902 1 C s
18 -0.195172 2 C px 94 -0.171305 7 C py
34 0.157214 3 C py
Vector 26 Occ=2.000000D+00 E=-5.773358D-01
MO Center= 1.2D+00, -3.6D-01, -9.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.266546 11 O px 93 0.190142 7 C px
154 0.180412 11 O py 81 0.163263 6 C s
62 -0.160196 5 C s 6 0.157676 1 C s
221 0.152134 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432904D-01
MO Center= -2.4D-01, 7.1D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318319 12 N s 186 -0.265085 13 O s
201 -0.261834 14 O s 167 0.203143 12 N s
19 -0.185371 2 C py 111 -0.185966 8 N s
141 0.175665 10 O s 197 -0.161930 14 O s
32 -0.157672 3 C s 182 -0.158003 13 O s
Vector 28 Occ=2.000000D+00 E=-5.222035D-01
MO Center= 2.4D-01, -7.4D-01, -5.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.266043 10 O s 111 0.249102 8 N s
126 -0.247048 9 O s 186 -0.191693 13 O s
63 -0.174268 5 C px 107 0.159113 8 N s
109 -0.159577 8 N py 153 0.159134 11 O px
49 -0.154623 4 C py 137 -0.152346 10 O s
Vector 29 Occ=2.000000D+00 E=-5.022650D-01
MO Center= -6.2D-02, -5.0D-01, -8.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.254335 8 N px 33 -0.173889 3 C px
110 -0.167431 8 N pz 125 -0.165561 9 O pz
48 0.161366 4 C px 64 0.161493 5 C py
170 -0.159694 12 N pz 138 0.152972 10 O px
Vector 30 Occ=2.000000D+00 E=-4.890794D-01
MO Center= -3.2D-01, 8.0D-01, -4.9D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.260140 12 N pz 169 0.222960 12 N py
201 -0.195220 14 O s 108 0.186048 8 N px
110 -0.177974 8 N pz 200 0.174823 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.853630D-01
MO Center= -1.7D-01, 2.1D+00, 5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.336596 12 N pz 201 0.238218 14 O s
169 -0.191749 12 N py 198 0.191373 14 O px
174 0.183068 12 N pz 48 0.179395 4 C px
185 0.177231 13 O pz 33 -0.161609 3 C px
Vector 32 Occ=2.000000D+00 E=-4.765159D-01
MO Center= -1.8D-01, -4.6D-01, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.251656 8 N py 126 0.219882 9 O s
19 0.182085 2 C py 94 -0.180244 7 C py
123 -0.176086 9 O px 49 -0.172149 4 C py
110 0.159439 8 N pz 170 0.152733 12 N pz
Vector 33 Occ=2.000000D+00 E=-4.679027D-01
MO Center= -8.0D-02, -1.6D+00, 6.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.320628 10 O s 110 -0.283776 8 N pz
139 -0.217981 10 O py 126 -0.216390 9 O s
123 0.189768 9 O px 137 0.159537 10 O s
Vector 34 Occ=2.000000D+00 E=-4.648521D-01
MO Center= 1.0D-02, -5.5D-01, 1.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.194598 13 O s 126 0.189433 9 O s
168 0.189220 12 N px 141 -0.183209 10 O s
183 -0.178973 13 O px 108 0.168401 8 N px
78 -0.166739 6 C px 81 -0.160096 6 C s
219 -0.154271 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498690D-01
MO Center= -3.7D-01, 1.6D+00, 8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.257218 12 N px 199 -0.239121 14 O py
183 -0.237158 13 O px 201 -0.235983 14 O s
186 0.231613 13 O s 21 0.167929 2 C s
Vector 36 Occ=2.000000D+00 E=-4.369926D-01
MO Center= 1.6D-01, -1.1D+00, -8.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.245566 8 N px 78 0.223844 6 C px
93 -0.214143 7 C px 125 -0.194853 9 O pz
153 0.192021 11 O px 19 -0.168406 2 C py
140 -0.163403 10 O pz 63 -0.160265 5 C px
64 -0.156758 5 C py
Vector 37 Occ=2.000000D+00 E=-4.021701D-01
MO Center= 7.7D-01, 3.4D-02, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.260635 11 O pz 65 0.259271 5 C pz
5 0.182896 1 C pz 20 0.169895 2 C pz
159 0.168853 11 O pz 80 0.162445 6 C pz
50 0.154203 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.925607D-01
MO Center= 9.2D-01, -9.3D-02, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.228663 6 C py 154 -0.213494 11 O py
4 0.197600 1 C py 49 0.183451 4 C py
153 0.159527 11 O px 64 -0.156116 5 C py
217 0.156583 18 H s 219 -0.155196 19 H s
Vector 39 Occ=2.000000D+00 E=-3.813421D-01
MO Center= -3.5D-01, 6.5D-02, 2.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.328915 1 C pz 155 -0.275937 11 O pz
65 -0.210481 5 C pz 159 -0.186142 11 O pz
213 0.174036 16 H s 9 0.165835 1 C pz
20 0.152189 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672806D-01
MO Center= -4.2D-01, -1.5D-02, -9.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.340396 2 C px 3 0.320408 1 C px
78 -0.205512 6 C px 7 0.183104 1 C px
93 0.176180 7 C px 51 0.153335 4 C s
Vector 41 Occ=2.000000D+00 E=-3.535550D-01
MO Center= -7.4D-01, -9.5D-02, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.309316 1 C py 211 0.174442 15 H s
79 -0.171083 6 C py 215 -0.171221 17 H s
49 -0.168949 4 C py 8 0.156018 1 C py
19 -0.156656 2 C py
Vector 42 Occ=2.000000D+00 E=-3.531599D-01
MO Center= 1.4D+00, 3.4D-02, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.344190 11 O py 153 -0.226522 11 O px
48 -0.213231 4 C px 158 0.210815 11 O py
156 -0.189508 11 O s 4 0.186569 1 C py
33 0.170106 3 C px 157 -0.169534 11 O px
64 -0.163619 5 C py
Vector 43 Occ=2.000000D+00 E=-3.223947D-01
MO Center= 5.1D-01, -7.3D-02, 1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347027 11 O pz 159 0.251412 11 O pz
95 -0.226133 7 C pz 35 -0.206509 3 C pz
5 0.198731 1 C pz 20 -0.169165 2 C pz
99 -0.150136 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.847722D-01
MO Center= -1.3D-01, -2.1D-02, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.291204 10 O px 185 0.260010 13 O pz
35 -0.226689 3 C pz 95 0.211408 7 C pz
50 -0.207390 4 C pz 142 0.198590 10 O px
189 0.180166 13 O pz 80 0.177069 6 C pz
200 -0.154157 14 O pz
Vector 45 Occ=2.000000D+00 E=-2.844880D-01
MO Center= -8.4D-01, -1.9D+00, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.329495 9 O px 140 0.283178 10 O pz
138 -0.277537 10 O px 125 -0.259361 9 O pz
127 0.224587 9 O px 144 0.199859 10 O pz
185 0.189293 13 O pz 142 -0.187499 10 O px
129 -0.182703 9 O pz 200 -0.165341 14 O pz
Vector 46 Occ=2.000000D+00 E=-2.795573D-01
MO Center= -4.7D-01, 1.7D+00, 5.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.386274 14 O pz 185 -0.317600 13 O pz
204 0.270248 14 O pz 189 -0.222400 13 O pz
198 0.215143 14 O px 35 -0.159333 3 C pz
123 0.155458 9 O px
Vector 47 Occ=2.000000D+00 E=-2.706040D-01
MO Center= -7.5D-01, 1.0D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.329384 9 O py 184 -0.276114 13 O py
199 -0.253036 14 O py 139 0.236003 10 O py
128 0.230221 9 O py 188 -0.191314 13 O py
36 -0.181170 3 C s 203 -0.176691 14 O py
143 0.170362 10 O py 198 0.155604 14 O px
Vector 48 Occ=2.000000D+00 E=-2.606763D-01
MO Center= -6.7D-01, -4.3D-02, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.314646 9 O py 199 0.276895 14 O py
139 0.266766 10 O py 128 0.223746 9 O py
184 0.219505 13 O py 198 -0.204965 14 O px
203 0.196109 14 O py 143 0.193214 10 O py
94 0.175641 7 C py 34 0.171194 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448370D-01
MO Center= -8.7D-01, 2.0D+00, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.463708 13 O py 198 0.360663 14 O px
188 0.314555 13 O py 202 0.250058 14 O px
Vector 50 Occ=2.000000D+00 E=-2.440762D-01
MO Center= -2.5D-01, -1.7D+00, 9.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.306366 9 O py 139 -0.251061 10 O py
138 -0.248402 10 O px 140 -0.230099 10 O pz
80 0.214290 6 C pz 128 0.206358 9 O py
125 -0.186051 9 O pz 142 -0.171120 10 O px
143 -0.165778 10 O py 184 -0.166042 13 O py
Vector 51 Occ=2.000000D+00 E=-2.298473D-01
MO Center= 9.2D-01, -3.0D-02, -8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.332856 11 O pz 20 0.295156 2 C pz
159 0.262755 11 O pz 65 -0.240572 5 C pz
50 -0.231226 4 C pz 24 0.207127 2 C pz
54 -0.181996 4 C pz 80 -0.172382 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.300526D-01
MO Center= -2.0D-01, 1.0D+00, 4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.339734 12 N pz 185 -0.289310 13 O pz
200 -0.272219 14 O pz 174 0.252153 12 N pz
54 -0.243556 4 C pz 80 0.240989 6 C pz
84 0.240871 6 C pz 189 -0.240243 13 O pz
204 -0.232784 14 O pz 50 -0.226426 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.218865D-01
MO Center= -6.6D-01, -1.5D+00, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.315738 8 N px 110 -0.283657 8 N pz
114 -0.243546 8 N pz 123 -0.242815 9 O px
138 -0.232417 10 O px 140 0.223114 10 O pz
125 0.218931 9 O pz 127 -0.213805 9 O px
20 0.209526 2 C pz 142 -0.204738 10 O px
Vector 54 Occ=0.000000D+00 E=-5.813558D-02
MO Center= 3.3D-01, -4.3D-01, -6.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.416214 7 C pz 95 0.399814 7 C pz
54 0.349562 4 C pz 50 0.277361 4 C pz
24 -0.260473 2 C pz 20 -0.236094 2 C pz
65 -0.235313 5 C pz 69 -0.232486 5 C pz
108 0.185927 8 N px 112 0.181563 8 N px
Vector 55 Occ=0.000000D+00 E=-5.004189D-02
MO Center= 4.3D-01, 6.7D-01, 1.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.368439 3 C pz 69 -0.350776 5 C pz
35 0.343685 3 C pz 84 0.341968 6 C pz
65 -0.339898 5 C pz 170 -0.313763 12 N pz
80 0.263915 6 C pz 24 -0.255929 2 C pz
174 -0.247767 12 N pz 20 -0.244359 2 C pz
Vector 56 Occ=0.000000D+00 E= 9.773783D-03
MO Center= 3.5D+00, 1.1D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.283175 20 H s 156 -0.953957 11 O s
53 -0.574404 4 C py 218 0.490383 18 H s
158 -0.435473 11 O py 66 -0.358962 5 C s
154 -0.305752 11 O py 67 0.288147 5 C px
68 -0.245818 5 C py 38 0.179248 3 C py
Vector 57 Occ=0.000000D+00 E= 3.059165D-02
MO Center= 4.3D-01, -1.6D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.834578 8 N s 171 0.770410 12 N s
96 -0.668304 7 C s 218 0.629156 18 H s
220 0.629473 19 H s 66 -0.563766 5 C s
6 0.541848 1 C s 36 -0.513350 3 C s
156 0.328833 11 O s 53 -0.317170 4 C py
Vector 58 Occ=0.000000D+00 E= 6.646749D-02
MO Center= 4.9D-01, 7.4D-02, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.545967 16 H s 69 0.448783 5 C pz
54 -0.437738 4 C pz 84 -0.389975 6 C pz
220 -0.358452 19 H s 39 0.353058 3 C pz
65 0.353357 5 C pz 9 -0.324879 1 C pz
171 0.313055 12 N s 99 0.307709 7 C pz
Vector 59 Occ=0.000000D+00 E= 8.454538D-02
MO Center= 7.5D-02, 4.9D-01, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.055793 18 H s 6 -0.872301 1 C s
212 0.864560 15 H s 111 -0.686453 8 N s
53 -0.578382 4 C py 51 -0.488326 4 C s
171 0.469413 12 N s 220 -0.423990 19 H s
8 -0.369677 1 C py 81 0.366795 6 C s
Vector 60 Occ=0.000000D+00 E= 9.368610D-02
MO Center= 9.6D-02, -6.0D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.331064 19 H s 6 -1.120213 1 C s
214 0.775558 16 H s 83 0.737049 6 C py
171 -0.659962 12 N s 38 0.620661 3 C py
216 0.582460 17 H s 82 -0.514467 6 C px
81 -0.415300 6 C s 218 0.381434 18 H s
Vector 61 Occ=0.000000D+00 E= 1.059379D-01
MO Center= -1.1D+00, 8.4D-02, 6.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.513380 1 C s 212 -1.058771 15 H s
214 -0.965496 16 H s 111 -0.888197 8 N s
218 0.755383 18 H s 220 0.476857 19 H s
171 -0.440111 12 N s 8 0.422010 1 C py
7 -0.412978 1 C px 37 -0.400439 3 C px
Vector 62 Occ=0.000000D+00 E= 1.366345D-01
MO Center= -1.8D+00, -2.7D-01, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.428063 17 H s 8 0.948950 1 C py
212 -0.873951 15 H s 6 -0.784615 1 C s
96 0.779194 7 C s 171 0.714251 12 N s
36 -0.668927 3 C s 220 -0.564237 19 H s
82 0.422485 6 C px 83 -0.342750 6 C py
Vector 63 Occ=0.000000D+00 E= 1.479231D-01
MO Center= -1.1D+00, 4.8D-01, 7.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.095581 16 H s 9 1.009267 1 C pz
212 0.971250 15 H s 51 0.926376 4 C s
218 -0.798350 18 H s 96 0.679683 7 C s
171 0.644562 12 N s 81 -0.599489 6 C s
216 0.561609 17 H s 36 -0.464254 3 C s
Vector 64 Occ=0.000000D+00 E= 1.495065D-01
MO Center= -1.3D-01, -6.6D-01, 6.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.251368 8 N s 220 -1.025250 19 H s
81 0.870104 6 C s 214 -0.808555 16 H s
51 -0.802707 4 C s 83 -0.731412 6 C py
218 0.706606 18 H s 96 -0.689512 7 C s
216 0.656053 17 H s 9 0.631894 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.672687D-01
MO Center= 8.8D-01, 4.7D-01, -3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.329090 2 C px 67 1.217576 5 C px
7 0.977876 1 C px 218 0.942682 18 H s
6 0.855910 1 C s 53 -0.752175 4 C py
83 0.748220 6 C py 98 -0.751843 7 C py
38 0.731882 3 C py 222 -0.599186 20 H s
Vector 66 Occ=0.000000D+00 E= 1.690727D-01
MO Center= -7.9D-02, 3.8D-02, -8.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.918222 2 C s 66 1.737887 5 C s
7 -0.920827 1 C px 96 -0.886293 7 C s
36 -0.878028 3 C s 81 -0.779155 6 C s
82 -0.717012 6 C px 6 -0.662233 1 C s
171 0.626607 12 N s 52 -0.500107 4 C px
Vector 67 Occ=0.000000D+00 E= 2.027571D-01
MO Center= -5.1D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.047475 8 N py 6 1.014148 1 C s
82 -0.977797 6 C px 98 -0.866530 7 C py
97 -0.778285 7 C px 22 0.766103 2 C px
111 0.693973 8 N s 141 -0.694368 10 O s
126 -0.683929 9 O s 68 -0.679997 5 C py
Vector 68 Occ=0.000000D+00 E= 2.146646D-01
MO Center= -9.0D-01, 1.8D+00, 8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.981720 12 N s 173 0.948391 12 N py
186 -0.848143 13 O s 37 -0.710871 3 C px
66 -0.690595 5 C s 201 -0.685069 14 O s
36 0.646115 3 C s 81 0.646668 6 C s
51 0.634814 4 C s 187 -0.614354 13 O px
Vector 69 Occ=0.000000D+00 E= 2.328256D-01
MO Center= 2.4D-01, 1.9D-01, -5.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.050594 5 C s 22 1.596601 2 C px
36 -1.557292 3 C s 6 1.492964 1 C s
83 -1.270760 6 C py 7 1.244264 1 C px
52 -1.204199 4 C px 37 -1.151279 3 C px
21 -1.014949 2 C s 67 -0.899094 5 C px
Vector 70 Occ=0.000000D+00 E= 2.402770D-01
MO Center= 2.7D-01, -2.9D-01, -3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.902337 7 C s 82 1.298185 6 C px
36 -1.266485 3 C s 81 -0.987733 6 C s
97 0.979332 7 C px 52 -0.833485 4 C px
218 0.798232 18 H s 51 0.714971 4 C s
53 -0.715888 4 C py 216 -0.580196 17 H s
Vector 71 Occ=0.000000D+00 E= 2.611053D-01
MO Center= 1.1D-01, 6.4D-01, 1.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.495627 5 C s 96 -1.468572 7 C s
82 -0.969242 6 C px 38 -0.776005 3 C py
201 0.736947 14 O s 22 -0.688525 2 C px
172 -0.664563 12 N px 98 0.640924 7 C py
173 -0.638667 12 N py 156 -0.635205 11 O s
Vector 72 Occ=0.000000D+00 E= 2.772743D-01
MO Center= -3.3D-01, -1.2D+00, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.773305 3 C s 114 1.020566 8 N pz
52 1.014335 4 C px 126 0.914064 9 O s
23 -0.836580 2 C py 141 -0.771488 10 O s
66 -0.733475 5 C s 81 -0.726281 6 C s
96 -0.706277 7 C s 112 0.694862 8 N px
Vector 73 Occ=0.000000D+00 E= 3.382992D-01
MO Center= 5.9D-01, -5.2D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.616701 6 C s 97 -1.785729 7 C px
23 1.523617 2 C py 51 -1.450370 4 C s
68 1.427985 5 C py 36 -1.231418 3 C s
37 0.929264 3 C px 83 0.753771 6 C py
141 -0.755591 10 O s 114 0.730518 8 N pz
Vector 74 Occ=0.000000D+00 E= 3.720459D-01
MO Center= -3.4D-02, -6.1D-02, -7.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.929928 4 C s 22 3.193270 2 C px
66 -3.043402 5 C s 81 2.997779 6 C s
96 -2.979298 7 C s 67 2.881471 5 C px
36 -2.739899 3 C s 98 -2.487393 7 C py
37 -2.456682 3 C px 83 2.433167 6 C py
Vector 75 Occ=0.000000D+00 E= 3.821235D-01
MO Center= 8.0D-02, 2.2D-01, -1.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.347208 2 C s 38 3.037806 3 C py
37 2.411386 3 C px 22 2.355962 2 C px
23 2.189306 2 C py 52 2.071726 4 C px
66 -1.736302 5 C s 172 -1.583416 12 N px
53 -1.424027 4 C py 98 -1.417805 7 C py
Vector 76 Occ=0.000000D+00 E= 3.859064D-01
MO Center= 5.1D-01, 2.0D-01, -3.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.820682 7 C px 82 -2.729878 6 C px
23 2.642183 2 C py 68 -2.373135 5 C py
52 1.840265 4 C px 98 1.708178 7 C py
53 -1.484002 4 C py 37 1.424237 3 C px
83 -1.335470 6 C py 21 -1.179236 2 C s
Vector 77 Occ=0.000000D+00 E= 4.374341D-01
MO Center= 3.5D-01, -4.3D-02, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.428376 2 C pz 95 0.423937 7 C pz
50 0.420080 4 C pz 80 0.382521 6 C pz
35 0.379709 3 C pz 99 -0.364640 7 C pz
23 -0.348589 2 C py 37 -0.348234 3 C px
65 0.336519 5 C pz 9 -0.317718 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.460227D-01
MO Center= -8.2D-01, -1.4D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.452688 7 C s 36 -1.036942 3 C s
113 -0.959306 8 N py 38 -0.943937 3 C py
98 -0.919958 7 C py 37 0.859847 3 C px
173 -0.855274 12 N py 97 -0.747347 7 C px
8 -0.619577 1 C py 51 -0.554767 4 C s
Vector 79 Occ=0.000000D+00 E= 4.488208D-01
MO Center= 3.0D-01, 2.6D-01, 4.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.154032 2 C s 36 0.730191 3 C s
22 0.707096 2 C px 38 0.668919 3 C py
98 -0.631302 7 C py 173 0.605613 12 N py
66 0.570904 5 C s 96 0.551074 7 C s
32 -0.516248 3 C s 92 -0.463460 7 C s
Vector 80 Occ=0.000000D+00 E= 4.736029D-01
MO Center= 6.7D-01, 1.2D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.134302 5 C px 81 1.483212 6 C s
36 -1.398936 3 C s 51 1.391974 4 C s
156 -1.058922 11 O s 96 -0.949256 7 C s
83 0.896976 6 C py 53 -0.845874 4 C py
82 -0.798703 6 C px 21 0.559337 2 C s
Vector 81 Occ=0.000000D+00 E= 4.869902D-01
MO Center= -1.5D-01, -1.6D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.207174 5 C px 96 -0.824612 7 C s
9 0.816395 1 C pz 51 0.807576 4 C s
81 0.766940 6 C s 53 -0.715338 4 C py
156 -0.560117 11 O s 38 0.538032 3 C py
82 -0.532182 6 C px 5 -0.421800 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.956201D-01
MO Center= 3.7D-01, -1.8D-01, -8.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.859991 7 C py 52 0.667337 4 C px
37 0.595274 3 C px 173 -0.477365 12 N py
7 0.471741 1 C px 23 0.457376 2 C py
21 -0.434262 2 C s 113 0.435298 8 N py
38 -0.408113 3 C py 66 0.389424 5 C s
Vector 83 Occ=0.000000D+00 E= 5.097653D-01
MO Center= 3.9D-01, 1.6D-01, -7.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.592171 3 C py 84 0.562426 6 C pz
51 0.547305 4 C s 80 -0.525931 6 C pz
82 -0.500359 6 C px 81 0.401808 6 C s
35 0.381316 3 C pz 36 -0.380174 3 C s
173 0.380197 12 N py 54 -0.378277 4 C pz
center of mass
--------------
x = 0.03504377 y = -0.00352819 z = -0.04139484
moments of inertia (a.u.)
------------------
3197.234662448756 15.960982820791 27.955851541612
15.960982820791 1910.332590206323 -89.600831798316
27.955851541612 -89.600831798316 4893.480887893263
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.201055 -0.912997 -0.912997 3.027049
1 0 1 0 0.443075 0.028860 0.028860 0.385355
1 0 0 1 -0.027361 2.076396 2.076396 -4.180153
2 2 0 0 -52.016077 -515.449644 -515.449644 978.883212
2 1 1 0 4.445062 2.644871 2.644871 -0.844679
2 1 0 1 -0.750328 7.541327 7.541327 -15.832982
2 0 2 0 -71.517894 -818.986219 -818.986219 1566.454544
2 0 1 1 -0.418535 -22.212416 -22.212416 44.006298
2 0 0 2 -58.915592 -57.719741 -57.719741 56.523889
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.346016 -0.159057 0.028993 0.001007 -0.001517 -0.003559
2 C -1.496047 -0.033162 -0.044571 0.000286 -0.000253 0.002376
3 C -0.079490 2.242477 -0.020769 -0.001091 0.002707 -0.001825
4 C 2.564347 2.338693 -0.158865 -0.001261 0.000997 -0.001172
5 C 3.967801 0.094967 -0.175410 0.000418 0.001133 -0.001138
6 C 2.678641 -2.219169 -0.028220 -0.000300 -0.000968 0.001140
7 C 0.039523 -2.228613 -0.086228 -0.001073 -0.002536 -0.000389
8 N -1.074634 -4.797070 -0.200408 -0.000326 0.003278 -0.000966
9 O -2.670367 -5.227478 -1.856972 0.001824 -0.001442 0.000523
10 O -0.235953 -6.374820 1.311821 -0.000281 -0.000247 -0.000656
11 O 6.541002 0.014363 -0.282847 0.001461 -0.001062 -0.000806
12 N -1.312883 4.750492 0.227152 0.000886 0.001819 0.001683
13 O -3.536478 4.834870 0.946983 0.002676 0.000496 -0.001599
14 O -0.014773 6.629703 -0.280685 -0.002348 -0.004368 0.001210
15 H -5.208292 1.296686 -1.179229 -0.000776 0.001152 0.001091
16 H -5.034881 0.255281 1.959578 -0.000674 0.000747 0.001482
17 H -5.027049 -2.027650 -0.551960 -0.000379 -0.000014 0.000336
18 H 3.469376 4.197421 -0.182086 0.000279 0.000420 0.000571
19 H 3.726313 -3.993575 0.104903 0.000428 -0.000269 0.001539
20 H 7.174196 1.753302 -0.314563 -0.000756 -0.000073 0.000160
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.16 |
----------------------------------------
| WALL | 0.00 | 2.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -754.98297000 -4.3D-04 0.00507 0.00087 0.03443 0.10659 126.2
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 1.51011 0.00079
2 Stretch 1 15 1.10019 0.00050
3 Stretch 1 16 1.10665 0.00174
4 Stretch 1 17 1.09643 0.00004
5 Stretch 2 3 1.41852 0.00111
6 Stretch 2 7 1.41793 0.00145
7 Stretch 3 4 1.40189 -0.00003
8 Stretch 3 12 1.48480 -0.00226
9 Stretch 4 5 1.40050 0.00113
10 Stretch 4 18 1.09406 0.00049
11 Stretch 5 6 1.40395 0.00088
12 Stretch 5 11 1.36353 0.00077
13 Stretch 6 7 1.39691 0.00038
14 Stretch 6 19 1.09270 0.00055
15 Stretch 7 8 1.48277 -0.00190
16 Stretch 8 9 1.23830 -0.00135
17 Stretch 8 10 1.23872 -0.00036
18 Stretch 11 20 0.97946 -0.00033
19 Stretch 12 13 1.23760 -0.00302
20 Stretch 12 14 1.23814 -0.00507
21 Bend 1 2 3 124.40059 -0.00042
22 Bend 1 2 7 122.45155 0.00056
23 Bend 2 1 15 111.61265 0.00042
24 Bend 2 1 16 110.12252 -0.00025
25 Bend 2 1 17 111.15070 0.00040
26 Bend 2 3 4 123.89998 0.00015
27 Bend 2 3 12 121.82325 0.00068
28 Bend 2 7 6 124.72693 -0.00022
29 Bend 2 7 8 121.58846 0.00113
30 Bend 3 2 7 113.13275 -0.00014
31 Bend 3 4 5 119.91786 0.00009
32 Bend 3 4 18 118.04059 -0.00001
33 Bend 3 12 13 118.51452 0.00074
34 Bend 3 12 14 117.05539 -0.00069
35 Bend 4 3 12 114.25707 -0.00083
36 Bend 4 5 6 118.78073 0.00004
37 Bend 4 5 11 123.80407 0.00039
38 Bend 5 4 18 122.00447 -0.00008
39 Bend 5 6 7 119.18900 0.00004
40 Bend 5 6 19 120.43581 -0.00013
41 Bend 5 11 20 108.23765 -0.00068
42 Bend 6 5 11 117.40506 -0.00043
43 Bend 6 7 8 113.68459 -0.00091
44 Bend 7 6 19 120.37027 0.00009
45 Bend 7 8 9 117.94319 0.00087
46 Bend 7 8 10 116.68213 -0.00009
47 Bend 9 8 10 125.28755 -0.00082
48 Bend 13 12 14 124.42467 -0.00005
49 Bend 15 1 16 105.13791 -0.00056
50 Bend 15 1 17 109.40252 0.00005
51 Bend 16 1 17 109.22377 -0.00012
52 Torsion 1 2 3 4 -178.19551 0.00018
53 Torsion 1 2 3 12 3.51290 0.00035
54 Torsion 1 2 7 6 -176.66577 0.00027
55 Torsion 1 2 7 8 3.37801 0.00028
56 Torsion 2 3 4 5 -3.93166 -0.00025
57 Torsion 2 3 4 18 178.23851 0.00002
58 Torsion 2 3 12 13 15.11168 -0.00043
59 Torsion 2 3 12 14 -165.69703 -0.00020
60 Torsion 2 7 6 5 -6.30701 -0.00057
61 Torsion 2 7 6 19 174.49603 -0.00041
62 Torsion 2 7 8 9 50.90503 0.00075
63 Torsion 2 7 8 10 -132.30760 -0.00015
64 Torsion 3 2 1 15 41.08635 -0.00055
65 Torsion 3 2 1 16 -75.29291 0.00005
66 Torsion 3 2 1 17 163.52604 0.00010
67 Torsion 3 2 7 6 1.97743 0.00024
68 Torsion 3 2 7 8 -177.97879 0.00025
69 Torsion 3 4 5 6 -0.58485 -0.00010
70 Torsion 3 4 5 11 -179.39462 0.00005
71 Torsion 4 3 2 7 3.19212 0.00019
72 Torsion 4 3 12 13 -163.33304 -0.00029
73 Torsion 4 3 12 14 15.85825 -0.00006
74 Torsion 4 5 6 7 5.38321 0.00052
75 Torsion 4 5 6 19 -175.42036 0.00036
76 Torsion 4 5 11 20 0.92282 -0.00001
77 Torsion 5 4 3 12 174.47620 -0.00038
78 Torsion 5 6 7 8 173.65227 -0.00058
79 Torsion 6 5 4 18 177.15637 -0.00038
80 Torsion 6 5 11 20 -177.90211 0.00013
81 Torsion 6 7 8 9 -129.05568 0.00075
82 Torsion 6 7 8 10 47.73169 -0.00015
83 Torsion 7 2 1 15 -140.42586 -0.00057
84 Torsion 7 2 1 16 103.19487 0.00003
85 Torsion 7 2 1 17 -17.98618 0.00008
86 Torsion 7 2 3 12 -175.09947 0.00036
87 Torsion 7 6 5 11 -175.73082 0.00038
88 Torsion 8 7 6 19 -5.54470 -0.00042
89 Torsion 11 5 4 18 -1.65340 -0.00023
90 Torsion 11 5 6 19 3.46561 0.00023
91 Torsion 12 3 4 18 -3.35363 -0.00011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 122.4
Time prior to 1st pass: 122.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9816906239 -1.64D+03 5.80D-04 5.95D-03 123.4
d= 0,ls=0.0,diis 2 -754.9832153578 -1.52D-03 1.26D-04 2.22D-04 124.3
d= 0,ls=0.0,diis 3 -754.9831683223 4.70D-05 1.19D-04 6.58D-04 125.3
d= 0,ls=0.0,diis 4 -754.9831954788 -2.72D-05 6.21D-05 4.40D-04 126.2
d= 0,ls=0.0,diis 5 -754.9832381524 -4.27D-05 1.93D-05 2.87D-05 127.2
d= 0,ls=0.0,diis 6 -754.9832415178 -3.37D-06 3.98D-06 8.47D-07 128.1
d= 0,ls=0.0,diis 7 -754.9832416081 -9.03D-08 1.80D-06 1.50D-07 129.1
Total DFT energy = -754.983241608079
One electron energy = -2793.060307746169
Coulomb energy = 1246.165981414242
Exchange-Corr. energy = -95.872889189586
Nuclear repulsion energy = 887.783973913434
Numeric. integr. density = 101.999992313964
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912720D+00
MO Center= -2.3D+00, -8.1D-02, 2.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992561 1 C s
Vector 15 Occ=2.000000D+00 E=-1.137174D+00
MO Center= -6.7D-01, -2.8D+00, -1.3D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351201 8 N s 111 0.246001 8 N s
122 0.233189 9 O s 137 0.231656 10 O s
126 0.195026 9 O s 141 0.189096 10 O s
106 -0.163962 8 N s
Vector 16 Occ=2.000000D+00 E=-1.133682D+00
MO Center= -8.1D-01, 2.8D+00, 1.4D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351502 12 N s 171 0.240515 12 N s
197 0.233215 14 O s 182 0.231341 13 O s
186 0.194085 13 O s 201 0.190074 14 O s
166 -0.163597 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009876D+00
MO Center= 3.2D+00, 1.6D-01, -1.3D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.468802 11 O s 152 0.437267 11 O s
151 -0.201023 11 O s 62 0.159036 5 C s
Vector 18 Occ=2.000000D+00 E=-9.752195D-01
MO Center= -7.0D-01, -2.9D+00, -1.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.315732 9 O s 137 -0.315866 10 O s
126 0.298764 9 O s 141 -0.296840 10 O s
110 -0.241259 8 N pz 108 -0.195713 8 N px
Vector 19 Occ=2.000000D+00 E=-9.707500D-01
MO Center= -8.5D-01, 2.8D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.315511 13 O s 186 0.312364 13 O s
197 -0.311997 14 O s 201 -0.311694 14 O s
168 -0.273047 12 N px
Vector 20 Occ=2.000000D+00 E=-8.362600D-01
MO Center= 2.8D-01, -1.5D-02, -3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.204965 7 C s 32 0.199797 3 C s
17 0.193882 2 C s
Vector 21 Occ=2.000000D+00 E=-7.673212D-01
MO Center= 5.8D-02, 2.5D-02, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.227249 3 C s 92 -0.221782 7 C s
109 -0.170297 8 N py 169 -0.169539 12 N py
Vector 22 Occ=2.000000D+00 E=-7.394279D-01
MO Center= 5.5D-01, -2.5D-02, -4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225772 5 C s 17 -0.192820 2 C s
77 0.164677 6 C s 66 0.156313 5 C s
47 0.155462 4 C s
Vector 23 Occ=2.000000D+00 E=-6.873436D-01
MO Center= -7.9D-01, -4.1D-02, -1.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.205661 1 C s 6 0.200677 1 C s
17 0.166425 2 C s 111 -0.165705 8 N s
171 -0.165782 12 N s 109 -0.162897 8 N py
169 0.160930 12 N py 94 0.150950 7 C py
Vector 24 Occ=2.000000D+00 E=-6.549590D-01
MO Center= 8.9D-01, 2.7D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.242813 4 C s 51 0.218545 4 C s
77 -0.216103 6 C s 64 0.208841 5 C py
81 -0.183286 6 C s 171 -0.176843 12 N s
33 0.151002 3 C px
Vector 25 Occ=2.000000D+00 E=-6.276904D-01
MO Center= -5.5D-01, -1.3D-01, -2.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248732 1 C s 2 0.231729 1 C s
18 -0.195285 2 C px 94 -0.170968 7 C py
34 0.156887 3 C py
Vector 26 Occ=2.000000D+00 E=-5.778604D-01
MO Center= 1.2D+00, -3.5D-01, -9.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.266703 11 O px 93 0.189070 7 C px
154 0.182156 11 O py 81 0.165007 6 C s
6 0.158564 1 C s 62 -0.159160 5 C s
221 0.152737 20 H s
Vector 27 Occ=2.000000D+00 E=-5.435854D-01
MO Center= -2.4D-01, 6.9D-01, 3.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317938 12 N s 186 -0.262910 13 O s
201 -0.260057 14 O s 167 0.202630 12 N s
111 -0.188502 8 N s 19 -0.185674 2 C py
141 0.177873 10 O s 197 -0.161184 14 O s
32 -0.158021 3 C s 182 -0.156875 13 O s
Vector 28 Occ=2.000000D+00 E=-5.226316D-01
MO Center= 2.6D-01, -7.2D-01, -5.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.263169 10 O s 111 0.247501 8 N s
126 -0.245067 9 O s 186 -0.192093 13 O s
63 -0.176031 5 C px 107 0.157993 8 N s
153 0.158717 11 O px 109 -0.157925 8 N py
49 -0.155868 4 C py 137 -0.150735 10 O s
Vector 29 Occ=2.000000D+00 E=-5.023998D-01
MO Center= -4.4D-02, -4.9D-01, -8.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.248391 8 N px 33 -0.177935 3 C px
110 -0.169479 8 N pz 48 0.165696 4 C px
125 -0.166471 9 O pz 64 0.163641 5 C py
170 -0.154030 12 N pz 138 0.150980 10 O px
Vector 30 Occ=2.000000D+00 E=-4.887171D-01
MO Center= -2.4D-01, 6.9D-01, -2.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.242735 12 N py 201 -0.219979 14 O s
170 0.208827 12 N pz 110 -0.188377 8 N pz
108 0.183739 8 N px 200 0.158790 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.844651D-01
MO Center= -2.5D-01, 2.0D+00, 5.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.355730 12 N pz 201 0.210837 14 O s
174 0.192811 12 N pz 185 0.182295 13 O pz
198 0.181229 14 O px 48 0.170389 4 C px
169 -0.163187 12 N py
Vector 32 Occ=2.000000D+00 E=-4.764256D-01
MO Center= -2.2D-01, -2.8D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.239741 8 N py 126 0.217153 9 O s
170 0.183281 12 N pz 19 0.180234 2 C py
94 -0.177567 7 C py 49 -0.171532 4 C py
123 -0.171498 9 O px 110 0.151356 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.680991D-01
MO Center= -8.8D-02, -1.7D+00, 6.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.326983 10 O s 110 -0.288021 8 N pz
139 -0.223931 10 O py 126 -0.220714 9 O s
123 0.195788 9 O px 137 0.162682 10 O s
Vector 34 Occ=2.000000D+00 E=-4.648990D-01
MO Center= 6.1D-02, -4.9D-01, 2.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.194821 13 O s 168 0.189500 12 N px
126 0.177658 9 O s 183 -0.175776 13 O px
78 -0.169527 6 C px 141 -0.170027 10 O s
108 0.168554 8 N px 81 -0.164426 6 C s
219 -0.159921 19 H s 79 0.151041 6 C py
Vector 35 Occ=2.000000D+00 E=-4.495320D-01
MO Center= -4.0D-01, 1.6D+00, 7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.261338 12 N px 199 -0.241196 14 O py
183 -0.237913 13 O px 201 -0.238374 14 O s
186 0.236104 13 O s 21 0.165327 2 C s
Vector 36 Occ=2.000000D+00 E=-4.372102D-01
MO Center= 1.4D-01, -1.1D+00, -8.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.245148 8 N px 78 0.222220 6 C px
93 -0.213162 7 C px 125 -0.195307 9 O pz
153 0.189598 11 O px 19 -0.169173 2 C py
140 -0.166111 10 O pz 63 -0.157125 5 C px
64 -0.157326 5 C py
Vector 37 Occ=2.000000D+00 E=-4.027732D-01
MO Center= 7.7D-01, 4.2D-02, -2.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.261451 11 O pz 65 0.259728 5 C pz
5 0.184233 1 C pz 20 0.168764 2 C pz
159 0.169336 11 O pz 80 0.161033 6 C pz
50 0.154215 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.924413D-01
MO Center= 9.6D-01, -8.7D-02, -6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.229877 6 C py 154 -0.214209 11 O py
4 0.191725 1 C py 49 0.184949 4 C py
153 0.160952 11 O px 217 0.158430 18 H s
64 -0.157229 5 C py 219 -0.156141 19 H s
Vector 39 Occ=2.000000D+00 E=-3.822112D-01
MO Center= -3.5D-01, 6.9D-02, 3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.330726 1 C pz 155 -0.276511 11 O pz
65 -0.211040 5 C pz 159 -0.186371 11 O pz
213 0.175910 16 H s 9 0.166607 1 C pz
20 0.150715 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672629D-01
MO Center= -4.1D-01, -5.6D-03, -9.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.342272 2 C px 3 0.322715 1 C px
78 -0.202797 6 C px 7 0.184115 1 C px
93 0.172050 7 C px 51 0.158158 4 C s
49 -0.152061 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530094D-01
MO Center= 1.9D+00, -2.2D-02, -9.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.334112 11 O py 64 -0.218394 5 C py
153 -0.218888 11 O px 158 0.204956 11 O py
79 0.201095 6 C py 49 0.193206 4 C py
156 -0.191980 11 O s 51 -0.186081 4 C s
157 -0.166177 11 O px
Vector 42 Occ=2.000000D+00 E=-3.525764D-01
MO Center= -1.3D+00, -7.0D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356234 1 C py 215 -0.218069 17 H s
33 0.185689 3 C px 216 -0.183038 17 H s
8 0.172390 1 C py 211 0.166023 15 H s
48 -0.154876 4 C px
Vector 43 Occ=2.000000D+00 E=-3.229121D-01
MO Center= 5.2D-01, -6.7D-02, 1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.346725 11 O pz 159 0.251217 11 O pz
95 -0.225734 7 C pz 35 -0.208064 3 C pz
5 0.196946 1 C pz 20 -0.171050 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.847095D-01
MO Center= -5.6D-02, 1.7D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 -0.255446 13 O pz 35 0.242883 3 C pz
138 -0.237268 10 O px 95 -0.230540 7 C pz
50 0.221955 4 C pz 80 -0.194319 6 C pz
189 -0.177090 13 O pz 142 -0.162244 10 O px
54 0.158691 4 C pz 39 0.152334 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.844488D-01
MO Center= -8.2D-01, -2.3D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.319070 9 O px 138 -0.320176 10 O px
125 -0.292151 9 O pz 140 0.288932 10 O pz
127 0.215898 9 O px 142 -0.216455 10 O px
129 -0.206648 9 O pz 144 0.203939 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.793994D-01
MO Center= -5.9D-01, 1.9D+00, 5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.397712 14 O pz 185 -0.344428 13 O pz
204 0.278391 14 O pz 189 -0.241187 13 O pz
198 0.219768 14 O px
Vector 47 Occ=2.000000D+00 E=-2.704532D-01
MO Center= -7.7D-01, 4.2D-02, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.332874 9 O py 184 -0.275005 13 O py
199 -0.249786 14 O py 139 0.240157 10 O py
128 0.232762 9 O py 188 -0.190514 13 O py
36 -0.177835 3 C s 203 -0.174693 14 O py
143 0.173212 10 O py 198 0.153013 14 O px
Vector 48 Occ=2.000000D+00 E=-2.604794D-01
MO Center= -6.6D-01, 2.8D-02, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.304341 9 O py 199 0.279923 14 O py
139 0.265633 10 O py 128 0.216623 9 O py
184 0.216637 13 O py 198 -0.213629 14 O px
203 0.198300 14 O py 143 0.191999 10 O py
94 0.173808 7 C py 34 0.171867 3 C py
Vector 49 Occ=2.000000D+00 E=-2.445965D-01
MO Center= -4.5D-01, -9.2D-01, 3.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.305462 9 O py 184 0.273914 13 O py
138 -0.227797 10 O px 139 -0.217546 10 O py
198 0.217094 14 O px 140 -0.214237 10 O pz
128 0.206489 9 O py 188 0.185093 13 O py
80 0.172352 6 C pz 142 -0.157739 10 O px
Vector 50 Occ=2.000000D+00 E=-2.440690D-01
MO Center= -7.0D-01, 1.2D+00, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.410080 13 O py 198 0.301425 14 O px
188 0.279053 13 O py 202 0.206157 14 O px
124 -0.160134 9 O py 200 -0.158030 14 O pz
Vector 51 Occ=2.000000D+00 E=-2.301587D-01
MO Center= 9.2D-01, -2.1D-02, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.333374 11 O pz 20 0.295190 2 C pz
159 0.263224 11 O pz 65 -0.240441 5 C pz
50 -0.229058 4 C pz 24 0.206732 2 C pz
54 -0.180138 4 C pz 80 -0.175683 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.306504D-01
MO Center= -2.0D-01, 1.0D+00, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.336630 12 N pz 185 -0.286409 13 O pz
200 -0.269939 14 O pz 174 0.249718 12 N pz
54 -0.242493 4 C pz 80 0.240508 6 C pz
84 0.239613 6 C pz 189 -0.237150 13 O pz
204 -0.229851 14 O pz 50 -0.226132 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.223615D-01
MO Center= -6.7D-01, -1.4D+00, -5.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.305549 8 N px 110 -0.288539 8 N pz
114 -0.246711 8 N pz 123 -0.235473 9 O px
140 0.227351 10 O pz 138 -0.224840 10 O px
125 0.222404 9 O pz 20 0.211673 2 C pz
127 -0.207740 9 O px 170 -0.204672 12 N pz
Vector 54 Occ=0.000000D+00 E=-5.777770D-02
MO Center= 3.3D-01, -4.3D-01, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418136 7 C pz 95 0.400266 7 C pz
54 0.352305 4 C pz 50 0.278430 4 C pz
24 -0.253826 2 C pz 20 -0.229245 2 C pz
65 -0.230276 5 C pz 69 -0.228099 5 C pz
108 0.184969 8 N px 112 0.180260 8 N px
Vector 55 Occ=0.000000D+00 E=-5.028030D-02
MO Center= 4.5D-01, 6.5D-01, -1.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367664 3 C pz 69 -0.354808 5 C pz
35 0.343205 3 C pz 65 -0.344180 5 C pz
84 0.339754 6 C pz 170 -0.305699 12 N pz
24 -0.262721 2 C pz 80 0.262192 6 C pz
20 -0.250470 2 C pz 174 -0.240671 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.443233D-03
MO Center= 3.5D+00, 1.1D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.281694 20 H s 156 -0.951485 11 O s
53 -0.583275 4 C py 218 0.502747 18 H s
158 -0.434431 11 O py 66 -0.364411 5 C s
154 -0.304772 11 O py 67 0.288216 5 C px
68 -0.245980 5 C py 38 0.181150 3 C py
Vector 57 Occ=0.000000D+00 E= 3.071537D-02
MO Center= 4.5D-01, -1.6D-02, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.833893 8 N s 171 0.771908 12 N s
96 -0.667121 7 C s 218 0.634566 18 H s
220 0.631892 19 H s 66 -0.564406 5 C s
6 0.535219 1 C s 36 -0.516575 3 C s
156 0.337874 11 O s 53 -0.316148 4 C py
Vector 58 Occ=0.000000D+00 E= 6.727253D-02
MO Center= 4.9D-01, 7.4D-02, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.548296 16 H s 69 0.450622 5 C pz
54 -0.438884 4 C pz 84 -0.395555 6 C pz
39 0.355337 3 C pz 65 0.354508 5 C pz
220 -0.344811 19 H s 9 -0.323221 1 C pz
99 0.311643 7 C pz 171 0.307906 12 N s
Vector 59 Occ=0.000000D+00 E= 8.444887D-02
MO Center= 6.6D-02, 4.6D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.036285 18 H s 212 0.870044 15 H s
6 -0.863915 1 C s 111 -0.689904 8 N s
53 -0.560733 4 C py 51 -0.483561 4 C s
171 0.476486 12 N s 220 -0.445507 19 H s
81 0.373272 6 C s 8 -0.367788 1 C py
Vector 60 Occ=0.000000D+00 E= 9.445018D-02
MO Center= 1.5D-01, -5.8D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.343447 19 H s 6 -1.109926 1 C s
83 0.745881 6 C py 214 0.738337 16 H s
171 -0.683873 12 N s 38 0.634051 3 C py
216 0.562244 17 H s 82 -0.529558 6 C px
218 0.415228 18 H s 81 -0.407491 6 C s
Vector 61 Occ=0.000000D+00 E= 1.059259D-01
MO Center= -1.1D+00, 1.1D-01, 4.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.517918 1 C s 212 -1.082667 15 H s
214 -0.958301 16 H s 111 -0.892492 8 N s
218 0.771812 18 H s 220 0.438971 19 H s
8 0.433351 1 C py 171 -0.429720 12 N s
7 -0.416224 1 C px 52 -0.396027 4 C px
Vector 62 Occ=0.000000D+00 E= 1.379657D-01
MO Center= -1.8D+00, -2.4D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.425325 17 H s 8 0.928378 1 C py
212 -0.857356 15 H s 6 -0.835900 1 C s
96 0.782566 7 C s 171 0.743254 12 N s
36 -0.672624 3 C s 220 -0.531813 19 H s
82 0.407958 6 C px 214 0.371598 16 H s
Vector 63 Occ=0.000000D+00 E= 1.482005D-01
MO Center= 1.3D-01, 2.7D-01, -1.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.202328 4 C s 218 -1.010387 18 H s
81 -0.937078 6 C s 96 0.927084 7 C s
220 0.892879 19 H s 171 0.867813 12 N s
111 -0.837994 8 N s 212 0.730615 15 H s
36 -0.673597 3 C s 214 -0.600374 16 H s
Vector 64 Occ=0.000000D+00 E= 1.500301D-01
MO Center= -1.4D+00, -5.0D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.249652 16 H s 9 -1.043146 1 C pz
111 -0.961582 8 N s 216 -0.849565 17 H s
220 0.731445 19 H s 212 -0.655076 15 H s
83 0.553766 6 C py 81 -0.492582 6 C s
98 -0.486269 7 C py 24 0.383028 2 C pz
Vector 65 Occ=0.000000D+00 E= 1.681188D-01
MO Center= 9.6D-01, 5.2D-01, -2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.330170 2 C px 67 1.226929 5 C px
218 0.972045 18 H s 7 0.941717 1 C px
6 0.842926 1 C s 38 0.764446 3 C py
53 -0.755392 4 C py 98 -0.756176 7 C py
83 0.731987 6 C py 156 -0.611728 11 O s
Vector 66 Occ=0.000000D+00 E= 1.695603D-01
MO Center= -1.7D-01, 1.6D-02, -5.8D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.907299 2 C s 66 1.742103 5 C s
7 -0.953178 1 C px 96 -0.901187 7 C s
36 -0.873038 3 C s 81 -0.775395 6 C s
82 -0.714619 6 C px 6 -0.664300 1 C s
171 0.626435 12 N s 52 -0.501231 4 C px
Vector 67 Occ=0.000000D+00 E= 2.021557D-01
MO Center= -5.2D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.044886 8 N py 6 0.997907 1 C s
82 -0.950160 6 C px 98 -0.870836 7 C py
97 -0.762774 7 C px 22 0.735266 2 C px
141 -0.694970 10 O s 111 0.682541 8 N s
126 -0.675934 9 O s 68 -0.669593 5 C py
Vector 68 Occ=0.000000D+00 E= 2.123490D-01
MO Center= -9.0D-01, 1.8D+00, 7.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.932899 12 N py 171 0.926742 12 N s
186 -0.832934 13 O s 36 0.718802 3 C s
37 -0.709665 3 C px 81 0.683452 6 C s
66 -0.672889 5 C s 201 -0.657910 14 O s
187 -0.600440 13 O px 51 0.593282 4 C s
Vector 69 Occ=0.000000D+00 E= 2.329782D-01
MO Center= 2.4D-01, 1.7D-01, -4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.058208 5 C s 22 1.628320 2 C px
6 1.526748 1 C s 36 -1.502681 3 C s
7 1.272276 1 C px 83 -1.277597 6 C py
52 -1.168313 4 C px 37 -1.142723 3 C px
21 -1.058949 2 C s 67 -0.929168 5 C px
Vector 70 Occ=0.000000D+00 E= 2.402295D-01
MO Center= 2.5D-01, -2.5D-01, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.836941 7 C s 36 -1.290233 3 C s
82 1.286866 6 C px 81 -0.988917 6 C s
97 0.986222 7 C px 52 -0.893371 4 C px
218 0.787357 18 H s 51 0.763777 4 C s
53 -0.694948 4 C py 216 -0.595696 17 H s
Vector 71 Occ=0.000000D+00 E= 2.602059D-01
MO Center= 1.0D-01, 6.2D-01, 7.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.520148 5 C s 96 -1.517380 7 C s
82 -0.997114 6 C px 38 -0.772544 3 C py
201 0.738271 14 O s 22 -0.664632 2 C px
172 -0.647810 12 N px 173 -0.646346 12 N py
156 -0.632091 11 O s 23 -0.613262 2 C py
Vector 72 Occ=0.000000D+00 E= 2.764613D-01
MO Center= -3.2D-01, -1.2D+00, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.805001 3 C s 52 1.058920 4 C px
114 0.996817 8 N pz 126 0.902983 9 O s
23 -0.808620 2 C py 66 -0.791997 5 C s
141 -0.771575 10 O s 112 0.710490 8 N px
96 -0.696767 7 C s 81 -0.684820 6 C s
Vector 73 Occ=0.000000D+00 E= 3.386120D-01
MO Center= 5.9D-01, -4.8D-01, -5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.643878 6 C s 97 -1.787095 7 C px
23 1.536925 2 C py 51 -1.466002 4 C s
68 1.454106 5 C py 36 -1.285316 3 C s
37 0.947477 3 C px 83 0.791200 6 C py
141 -0.742537 10 O s 113 -0.729376 8 N py
Vector 74 Occ=0.000000D+00 E= 3.722177D-01
MO Center= 3.8D-03, -4.8D-02, -6.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.018981 4 C s 22 3.073596 2 C px
81 2.999972 6 C s 96 -2.976045 7 C s
66 -2.954815 5 C s 67 2.900477 5 C px
36 -2.706055 3 C s 37 -2.593443 3 C px
83 2.422668 6 C py 98 -2.408305 7 C py
Vector 75 Occ=0.000000D+00 E= 3.819232D-01
MO Center= -1.7D-02, 2.4D-01, -1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.597481 2 C s 38 2.959610 3 C py
22 2.587311 2 C px 37 2.016297 3 C px
66 -1.917160 5 C s 98 -1.814085 7 C py
23 1.678660 2 C py 52 1.667102 4 C px
172 -1.489936 12 N px 53 -1.300228 4 C py
Vector 76 Occ=0.000000D+00 E= 3.861553D-01
MO Center= 5.9D-01, 1.2D-01, -4.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.977862 2 C py 97 -2.969319 7 C px
82 -2.850000 6 C px 68 -2.487346 5 C py
52 2.151477 4 C px 37 1.796254 3 C px
53 -1.693010 4 C py 98 1.462767 7 C py
83 -1.282803 6 C py 38 1.252649 3 C py
Vector 77 Occ=0.000000D+00 E= 4.372360D-01
MO Center= 3.4D-01, -5.0D-02, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.427830 2 C pz 95 0.424359 7 C pz
50 0.419893 4 C pz 80 0.381723 6 C pz
35 0.375853 3 C pz 37 -0.373603 3 C px
23 -0.369691 2 C py 99 -0.364652 7 C pz
65 0.335694 5 C pz 9 -0.318191 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.464723D-01
MO Center= -8.0D-01, -7.1D-03, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.397590 7 C s 36 -1.100223 3 C s
38 -1.011958 3 C py 113 -0.921251 8 N py
173 -0.892948 12 N py 98 -0.880259 7 C py
37 0.847947 3 C px 97 -0.750569 7 C px
8 -0.607550 1 C py 51 -0.546580 4 C s
Vector 79 Occ=0.000000D+00 E= 4.487538D-01
MO Center= 3.1D-01, 1.3D-01, 1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.141024 2 C s 22 0.689063 2 C px
98 -0.682363 7 C py 36 0.659309 3 C s
96 0.649811 7 C s 38 0.589752 3 C py
66 0.591226 5 C s 173 0.537143 12 N py
32 -0.494383 3 C s 92 -0.488169 7 C s
Vector 80 Occ=0.000000D+00 E= 4.739010D-01
MO Center= 7.2D-01, 1.8D-02, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.164359 5 C px 81 1.501221 6 C s
36 -1.404664 3 C s 51 1.386783 4 C s
156 -1.075885 11 O s 96 -0.960957 7 C s
83 0.897842 6 C py 53 -0.856312 4 C py
82 -0.803944 6 C px 21 0.549197 2 C s
Vector 81 Occ=0.000000D+00 E= 4.868375D-01
MO Center= -1.3D-01, -1.8D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.183584 5 C px 9 0.812750 1 C pz
96 -0.814263 7 C s 51 0.774722 4 C s
81 0.738638 6 C s 53 -0.726994 4 C py
38 0.577537 3 C py 156 -0.549596 11 O s
82 -0.531574 6 C px 5 -0.416069 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.955255D-01
MO Center= 3.2D-01, -1.9D-01, -8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.851306 7 C py 52 0.671289 4 C px
37 0.576578 3 C px 7 0.488934 1 C px
173 -0.455496 12 N py 21 -0.449161 2 C s
23 0.435663 2 C py 96 0.431252 7 C s
113 0.423718 8 N py 38 -0.418125 3 C py
Vector 83 Occ=0.000000D+00 E= 5.099619D-01
MO Center= 4.3D-01, 1.2D-01, -5.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.580513 6 C pz 51 0.539576 4 C s
80 -0.539081 6 C pz 38 0.520859 3 C py
82 -0.476653 6 C px 81 0.393790 6 C s
54 -0.384544 4 C pz 35 0.381524 3 C pz
36 -0.376656 3 C s 173 0.362110 12 N py
center of mass
--------------
x = 0.03182837 y = -0.00341960 z = -0.04072325
moments of inertia (a.u.)
------------------
3187.455511758763 14.191871134508 28.121376582417
14.191871134508 1912.600147086335 -85.647358431411
28.121376582417 -85.647358431411 4889.059552594437
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222553 -0.751724 -0.751724 2.726001
1 0 1 0 0.437661 0.020723 0.020723 0.396215
1 0 0 1 -0.025867 2.047238 2.047238 -4.120342
2 2 0 0 -52.094617 -516.365191 -516.365191 980.635765
2 1 1 0 4.487091 2.198038 2.198038 0.091015
2 1 0 1 -0.672525 7.568747 7.568747 -15.810020
2 0 2 0 -71.501596 -816.901923 -816.901923 1562.302250
2 0 1 1 -0.308086 -21.221453 -21.221453 42.134820
2 0 0 2 -58.860214 -57.308254 -57.308254 55.756295
Line search:
step= 1.00 grad=-4.1D-04 hess= 1.3D-04 energy= -754.983242 mode=downhill
new step= 1.51 predicted energy= -754.983276
--------
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 C 6.0000 -2.29470060 -0.07931338 0.02439064
2 C 6.0000 -0.78689563 -0.01727857 -0.02043903
3 C 6.0000 -0.03632120 1.18441074 -0.00659536
4 C 6.0000 1.36026055 1.23435129 -0.07382480
5 C 6.0000 2.10255120 0.04944731 -0.08702099
6 C 6.0000 1.41928137 -1.17510129 -0.02692290
7 C 6.0000 0.02230280 -1.17943505 -0.04900538
8 N 7.0000 -0.57373127 -2.53556278 -0.10748881
9 O 8.0000 -1.45346619 -2.74321750 -0.95584280
10 O 8.0000 -0.11441958 -3.38159074 0.67436862
11 O 8.0000 3.46169015 0.01659496 -0.14004420
12 N 7.0000 -0.69625439 2.50584434 0.11444642
13 O 8.0000 -1.86782682 2.54334021 0.52867729
14 O 8.0000 -0.02832081 3.50686267 -0.19211303
15 H 1.0000 -2.74225021 0.66490631 -0.65130285
16 H 1.0000 -2.66957752 0.15399358 1.03385309
17 H 1.0000 -2.64616775 -1.07264967 -0.27770454
18 H 1.0000 1.84509487 2.21460770 -0.08800643
19 H 1.0000 1.97094264 -2.11454195 0.02992924
20 H 1.0000 3.79360446 0.93748477 -0.14390122
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.9457768504
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5735646567 0.4047316414 -4.0904430961
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 129.2
Time prior to 1st pass: 129.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9828750376 -1.64D+03 2.95D-04 1.53D-03 130.2
d= 0,ls=0.0,diis 2 -754.9832688688 -3.94D-04 6.51D-05 5.84D-05 131.1
d= 0,ls=0.0,diis 3 -754.9832549068 1.40D-05 6.21D-05 1.86D-04 132.1
d= 0,ls=0.0,diis 4 -754.9832633980 -8.49D-06 3.19D-05 1.17D-04 133.0
d= 0,ls=0.0,diis 5 -754.9832749806 -1.16D-05 9.54D-06 6.47D-06 134.0
d= 0,ls=0.0,diis 6 -754.9832757402 -7.60D-07 1.88D-06 2.09D-07 134.9
Total DFT energy = -754.983275740161
One electron energy = -2793.387614593100
Coulomb energy = 1246.331971097419
Exchange-Corr. energy = -95.873409094834
Nuclear repulsion energy = 887.945776850354
Numeric. integr. density = 101.999994413488
Total iterative time = 5.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912189D+00
MO Center= -2.3D+00, -7.9D-02, 2.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992561 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136838D+00
MO Center= -6.7D-01, -2.8D+00, -1.3D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351182 8 N s 111 0.246215 8 N s
122 0.233266 9 O s 137 0.231576 10 O s
126 0.195144 9 O s 141 0.189128 10 O s
106 -0.163942 8 N s
Vector 16 Occ=2.000000D+00 E=-1.132404D+00
MO Center= -8.1D-01, 2.8D+00, 1.4D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351410 12 N s 171 0.241544 12 N s
197 0.233650 14 O s 182 0.230852 13 O s
186 0.193405 13 O s 201 0.190748 14 O s
166 -0.163534 12 N s
Vector 17 Occ=2.000000D+00 E=-1.010381D+00
MO Center= 3.2D+00, 1.6D-01, -1.3D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.468683 11 O s 152 0.437171 11 O s
151 -0.200997 11 O s 62 0.159257 5 C s
Vector 18 Occ=2.000000D+00 E=-9.751117D-01
MO Center= -7.0D-01, -2.9D+00, -1.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.315616 9 O s 137 -0.316001 10 O s
126 0.299046 9 O s 141 -0.297141 10 O s
110 -0.238570 8 N pz 108 -0.197904 8 N px
Vector 19 Occ=2.000000D+00 E=-9.697343D-01
MO Center= -8.5D-01, 2.8D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.316034 13 O s 186 0.312485 13 O s
197 -0.312016 14 O s 201 -0.311122 14 O s
168 -0.270799 12 N px
Vector 20 Occ=2.000000D+00 E=-8.365084D-01
MO Center= 2.8D-01, -1.0D-02, -3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.204471 7 C s 32 0.200249 3 C s
17 0.193790 2 C s
Vector 21 Occ=2.000000D+00 E=-7.674756D-01
MO Center= 5.8D-02, 2.3D-02, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226990 3 C s 92 -0.222164 7 C s
109 -0.170011 8 N py 169 -0.168980 12 N py
Vector 22 Occ=2.000000D+00 E=-7.396112D-01
MO Center= 5.6D-01, -2.2D-02, -4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225858 5 C s 17 -0.192714 2 C s
77 0.164349 6 C s 47 0.155725 4 C s
66 0.156079 5 C s
Vector 23 Occ=2.000000D+00 E=-6.873951D-01
MO Center= -8.0D-01, -4.2D-02, -1.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.205661 1 C s 6 0.200469 1 C s
17 0.166812 2 C s 111 -0.165848 8 N s
171 -0.165914 12 N s 109 -0.162524 8 N py
169 0.160121 12 N py 94 0.151081 7 C py
Vector 24 Occ=2.000000D+00 E=-6.552406D-01
MO Center= 8.9D-01, 2.7D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.242600 4 C s 51 0.218191 4 C s
77 -0.216231 6 C s 64 0.208919 5 C py
81 -0.183394 6 C s 171 -0.176614 12 N s
33 0.151226 3 C px
Vector 25 Occ=2.000000D+00 E=-6.277427D-01
MO Center= -5.4D-01, -1.3D-01, -2.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248328 1 C s 2 0.231617 1 C s
18 -0.195330 2 C px 94 -0.170795 7 C py
34 0.156722 3 C py
Vector 26 Occ=2.000000D+00 E=-5.781295D-01
MO Center= 1.2D+00, -3.5D-01, -9.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.266761 11 O px 93 0.188502 7 C px
154 0.183021 11 O py 81 0.165902 6 C s
6 0.159016 1 C s 62 -0.158620 5 C s
221 0.153032 20 H s
Vector 27 Occ=2.000000D+00 E=-5.437375D-01
MO Center= -2.4D-01, 6.7D-01, 3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317712 12 N s 186 -0.261746 13 O s
201 -0.259175 14 O s 167 0.202351 12 N s
111 -0.189789 8 N s 19 -0.185791 2 C py
141 0.178991 10 O s 197 -0.160811 14 O s
32 -0.158167 3 C s 182 -0.156285 13 O s
Vector 28 Occ=2.000000D+00 E=-5.228572D-01
MO Center= 2.7D-01, -7.0D-01, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261691 10 O s 111 0.246657 8 N s
126 -0.244021 9 O s 186 -0.192221 13 O s
63 -0.176891 5 C px 153 0.158467 11 O px
107 0.157400 8 N s 49 -0.156464 4 C py
109 -0.157082 8 N py
Vector 29 Occ=2.000000D+00 E=-5.024674D-01
MO Center= -3.5D-02, -4.8D-01, -8.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.245295 8 N px 33 -0.179870 3 C px
110 -0.170409 8 N pz 48 0.167762 4 C px
125 -0.166774 9 O pz 64 0.164626 5 C py
170 -0.151266 12 N pz
Vector 30 Occ=2.000000D+00 E=-4.885781D-01
MO Center= -2.1D-01, 6.4D-01, -2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.248846 12 N py 201 -0.228237 14 O s
110 -0.193159 8 N pz 170 0.187346 12 N pz
108 0.182093 8 N px 200 0.152325 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.840060D-01
MO Center= -2.7D-01, 1.9D+00, 5.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.357597 12 N pz 201 0.198904 14 O s
174 0.193678 12 N pz 185 0.181786 13 O pz
198 0.177302 14 O px 48 0.167524 4 C px
169 -0.152113 12 N py
Vector 32 Occ=2.000000D+00 E=-4.763403D-01
MO Center= -2.4D-01, -1.6D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.232111 8 N py 126 0.215068 9 O s
170 0.200956 12 N pz 19 0.178716 2 C py
94 -0.175389 7 C py 49 -0.170537 4 C py
123 -0.168411 9 O px
Vector 33 Occ=2.000000D+00 E=-4.682075D-01
MO Center= -9.2D-02, -1.8D+00, 6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.329686 10 O s 110 -0.289714 8 N pz
139 -0.226595 10 O py 126 -0.222408 9 O s
123 0.198535 9 O px 137 0.164022 10 O s
Vector 34 Occ=2.000000D+00 E=-4.649244D-01
MO Center= 8.5D-02, -4.6D-01, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.194699 13 O s 168 0.189478 12 N px
183 -0.173901 13 O px 126 0.171902 9 O s
78 -0.170790 6 C px 108 0.168407 8 N px
81 -0.166230 6 C s 141 -0.163765 10 O s
219 -0.162482 19 H s 79 0.154970 6 C py
Vector 35 Occ=2.000000D+00 E=-4.493514D-01
MO Center= -4.1D-01, 1.6D+00, 7.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.263246 12 N px 199 -0.241935 14 O py
201 -0.239305 14 O s 183 -0.237925 13 O px
186 0.238152 13 O s 21 0.164104 2 C s
Vector 36 Occ=2.000000D+00 E=-4.373157D-01
MO Center= 1.4D-01, -1.1D+00, -8.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.244797 8 N px 78 0.221327 6 C px
93 -0.212602 7 C px 125 -0.195303 9 O pz
153 0.188358 11 O px 19 -0.169550 2 C py
140 -0.167365 10 O pz 64 -0.157601 5 C py
63 -0.155506 5 C px
Vector 37 Occ=2.000000D+00 E=-4.030780D-01
MO Center= 7.6D-01, 4.6D-02, -2.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.261849 11 O pz 65 0.259922 5 C pz
5 0.184871 1 C pz 159 0.169571 11 O pz
20 0.168156 2 C pz 80 0.160309 6 C pz
50 0.154208 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923879D-01
MO Center= 9.8D-01, -8.4D-02, -6.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.230412 6 C py 154 -0.214509 11 O py
4 0.188774 1 C py 49 0.185601 4 C py
153 0.161659 11 O px 217 0.159290 18 H s
64 -0.157741 5 C py 219 -0.156558 19 H s
Vector 39 Occ=2.000000D+00 E=-3.826557D-01
MO Center= -3.5D-01, 7.0D-02, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331438 1 C pz 155 -0.276669 11 O pz
65 -0.211262 5 C pz 159 -0.186397 11 O pz
213 0.176741 16 H s 9 0.166903 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.672495D-01
MO Center= -4.1D-01, -1.9D-03, -9.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.343012 2 C px 3 0.323684 1 C px
78 -0.201437 6 C px 7 0.184511 1 C px
93 0.170034 7 C px 51 0.160560 4 C s
49 -0.153264 4 C py
Vector 41 Occ=2.000000D+00 E=-3.528524D-01
MO Center= 2.1D+00, -1.9D-03, -9.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.350585 11 O py 153 -0.231894 11 O px
64 -0.216366 5 C py 158 0.214996 11 O py
156 -0.199454 11 O s 79 0.192390 6 C py
51 -0.184884 4 C s 49 0.183712 4 C py
157 -0.175391 11 O px 48 -0.167493 4 C px
Vector 42 Occ=2.000000D+00 E=-3.521422D-01
MO Center= -1.5D+00, -1.1D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.364047 1 C py 215 -0.218827 17 H s
216 -0.182601 17 H s 8 0.177591 1 C py
211 0.175987 15 H s 33 0.172328 3 C px
19 -0.150356 2 C py
Vector 43 Occ=2.000000D+00 E=-3.231646D-01
MO Center= 5.2D-01, -6.4D-02, 1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.346538 11 O pz 159 0.251096 11 O pz
95 -0.225502 7 C pz 35 -0.208826 3 C pz
5 0.196048 1 C pz 20 -0.171939 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.847177D-01
MO Center= -3.9D-02, 1.8D-01, 1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.247038 3 C pz 185 -0.248079 13 O pz
95 -0.236202 7 C pz 50 0.225564 4 C pz
138 -0.209886 10 O px 80 -0.199678 6 C pz
189 -0.172009 13 O pz 54 0.160463 4 C pz
39 0.155226 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.844169D-01
MO Center= -7.9D-01, -2.4D+00, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.336100 10 O px 123 0.307668 9 O px
125 -0.303152 9 O pz 140 0.287372 10 O pz
142 -0.227292 10 O px 129 -0.214786 9 O pz
127 0.207371 9 O px 144 0.202780 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.792838D-01
MO Center= -6.4D-01, 2.0D+00, 6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.401340 14 O pz 185 -0.355610 13 O pz
204 0.280995 14 O pz 189 -0.249024 13 O pz
198 0.221315 14 O px
Vector 47 Occ=2.000000D+00 E=-2.703768D-01
MO Center= -7.7D-01, 1.6D-02, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.334312 9 O py 184 -0.274504 13 O py
199 -0.248370 14 O py 139 0.241976 10 O py
128 0.233820 9 O py 188 -0.190164 13 O py
36 -0.176184 3 C s 143 0.174439 10 O py
203 -0.173847 14 O py 198 0.151719 14 O px
Vector 48 Occ=2.000000D+00 E=-2.603783D-01
MO Center= -6.5D-01, 6.0D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.298897 9 O py 199 0.281264 14 O py
139 0.265320 10 O py 198 -0.218098 14 O px
184 0.214700 13 O py 128 0.212870 9 O py
203 0.199271 14 O py 143 0.191557 10 O py
34 0.172091 3 C py 94 0.172931 7 C py
Vector 49 Occ=2.000000D+00 E=-2.446482D-01
MO Center= -3.1D-01, -1.9D+00, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.340254 9 O py 138 -0.259508 10 O px
139 -0.243902 10 O py 140 -0.236989 10 O pz
128 0.230000 9 O py 80 0.199396 6 C pz
142 -0.179353 10 O px 125 -0.172311 9 O pz
144 -0.167942 10 O pz 184 0.163770 13 O py
Vector 50 Occ=2.000000D+00 E=-2.438826D-01
MO Center= -8.5D-01, 2.2D+00, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.465455 13 O py 198 0.343928 14 O px
188 0.316337 13 O py 202 0.236447 14 O px
200 -0.164634 14 O pz
Vector 51 Occ=2.000000D+00 E=-2.303050D-01
MO Center= 9.2D-01, -1.6D-02, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.333510 11 O pz 20 0.295169 2 C pz
159 0.263366 11 O pz 65 -0.240318 5 C pz
50 -0.227824 4 C pz 24 0.206502 2 C pz
54 -0.179087 4 C pz 80 -0.177359 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.309517D-01
MO Center= -2.0D-01, 1.0D+00, 4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.334995 12 N pz 185 -0.284901 13 O pz
200 -0.268716 14 O pz 174 0.248447 12 N pz
54 -0.241909 4 C pz 80 0.240231 6 C pz
84 0.238955 6 C pz 189 -0.235565 13 O pz
204 -0.228305 14 O pz 50 -0.225959 4 C pz
Vector 53 Occ=0.000000D+00 E=-1.226020D-01
MO Center= -6.7D-01, -1.4D+00, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.300364 8 N px 110 -0.290918 8 N pz
114 -0.248210 8 N pz 123 -0.231757 9 O px
140 0.229403 10 O pz 125 0.224116 9 O pz
138 -0.220970 10 O px 20 0.212668 2 C pz
170 -0.206868 12 N pz 127 -0.204670 9 O px
Vector 54 Occ=0.000000D+00 E=-5.759737D-02
MO Center= 3.3D-01, -4.3D-01, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.419104 7 C pz 95 0.400474 7 C pz
54 0.353710 4 C pz 50 0.278980 4 C pz
24 -0.249878 2 C pz 65 -0.227045 5 C pz
20 -0.225242 2 C pz 69 -0.225176 5 C pz
108 0.184320 8 N px 112 0.179425 8 N px
Vector 55 Occ=0.000000D+00 E=-5.040076D-02
MO Center= 4.5D-01, 6.4D-01, -8.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.366834 3 C pz 69 -0.357239 5 C pz
65 -0.346744 5 C pz 35 0.342582 3 C pz
84 0.338239 6 C pz 170 -0.301248 12 N pz
24 -0.266629 2 C pz 80 0.261028 6 C pz
20 -0.253942 2 C pz 174 -0.236750 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.270667D-03
MO Center= 3.5D+00, 1.1D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.280864 20 H s 156 -0.950162 11 O s
53 -0.587585 4 C py 218 0.508923 18 H s
158 -0.433882 11 O py 66 -0.366960 5 C s
154 -0.304264 11 O py 67 0.288156 5 C px
68 -0.245963 5 C py 38 0.181950 3 C py
Vector 57 Occ=0.000000D+00 E= 3.078374D-02
MO Center= 4.5D-01, -1.6D-02, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.833313 8 N s 171 0.772782 12 N s
96 -0.666393 7 C s 218 0.637422 18 H s
220 0.632973 19 H s 66 -0.564687 5 C s
6 0.532061 1 C s 36 -0.518335 3 C s
156 0.342503 11 O s 53 -0.315623 4 C py
Vector 58 Occ=0.000000D+00 E= 6.766909D-02
MO Center= 4.9D-01, 7.5D-02, -2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.549368 16 H s 69 0.451355 5 C pz
54 -0.439277 4 C pz 84 -0.398253 6 C pz
39 0.356328 3 C pz 65 0.354971 5 C pz
220 -0.337943 19 H s 9 -0.322182 1 C pz
99 0.313653 7 C pz 171 0.304864 12 N s
Vector 59 Occ=0.000000D+00 E= 8.440669D-02
MO Center= 6.2D-02, 4.4D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.026284 18 H s 212 0.872504 15 H s
6 -0.860095 1 C s 111 -0.691557 8 N s
53 -0.551710 4 C py 51 -0.480868 4 C s
171 0.479941 12 N s 220 -0.455648 19 H s
81 0.376164 6 C s 8 -0.366289 1 C py
Vector 60 Occ=0.000000D+00 E= 9.483016D-02
MO Center= 1.8D-01, -5.6D-01, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.348925 19 H s 6 -1.104866 1 C s
83 0.750104 6 C py 214 0.719683 16 H s
171 -0.696268 12 N s 38 0.640554 3 C py
216 0.552071 17 H s 82 -0.536624 6 C px
218 0.431060 18 H s 81 -0.403131 6 C s
Vector 61 Occ=0.000000D+00 E= 1.059107D-01
MO Center= -1.1D+00, 1.3D-01, 3.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.518871 1 C s 212 -1.093661 15 H s
214 -0.953376 16 H s 111 -0.893986 8 N s
218 0.779573 18 H s 8 0.437983 1 C py
171 -0.425508 12 N s 220 0.421244 19 H s
7 -0.417429 1 C px 52 -0.397205 4 C px
Vector 62 Occ=0.000000D+00 E= 1.386441D-01
MO Center= -1.8D+00, -2.2D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.422643 17 H s 8 0.917024 1 C py
6 -0.860375 1 C s 212 -0.847794 15 H s
96 0.786563 7 C s 171 0.761382 12 N s
36 -0.677181 3 C s 220 -0.509827 19 H s
82 0.399330 6 C px 214 0.391416 16 H s
Vector 63 Occ=0.000000D+00 E= 1.481090D-01
MO Center= 4.0D-01, 9.8D-02, -3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.224840 4 C s 218 -1.019183 18 H s
220 1.000552 19 H s 81 -0.994826 6 C s
111 -0.974384 8 N s 96 0.939498 7 C s
171 0.891654 12 N s 36 -0.699924 3 C s
83 0.642017 6 C py 212 0.624515 15 H s
Vector 64 Occ=0.000000D+00 E= 1.504954D-01
MO Center= -1.6D+00, -3.6D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.330225 16 H s 9 -1.119676 1 C pz
216 -0.869302 17 H s 111 -0.821519 8 N s
212 -0.749581 15 H s 220 0.616180 19 H s
83 0.473734 6 C py 98 -0.420743 7 C py
24 0.405052 2 C pz 5 -0.366915 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.685444D-01
MO Center= 1.0D+00, 5.5D-01, -2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.322909 2 C px 67 1.229707 5 C px
218 0.986651 18 H s 7 0.906076 1 C px
6 0.825389 1 C s 38 0.779548 3 C py
98 -0.762132 7 C py 53 -0.749666 4 C py
83 0.717988 6 C py 156 -0.629666 11 O s
Vector 66 Occ=0.000000D+00 E= 1.698180D-01
MO Center= -2.4D-01, -4.1D-03, -3.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.901147 2 C s 66 1.738602 5 C s
7 -0.984888 1 C px 96 -0.905793 7 C s
36 -0.866281 3 C s 81 -0.778489 6 C s
82 -0.710894 6 C px 6 -0.677369 1 C s
171 0.625396 12 N s 52 -0.494171 4 C px
Vector 67 Occ=0.000000D+00 E= 2.018536D-01
MO Center= -5.2D-01, -1.6D+00, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.043138 8 N py 6 0.990147 1 C s
82 -0.936731 6 C px 98 -0.873138 7 C py
97 -0.754936 7 C px 22 0.720385 2 C px
141 -0.695043 10 O s 111 0.675650 8 N s
126 -0.670701 9 O s 68 -0.664768 5 C py
Vector 68 Occ=0.000000D+00 E= 2.112304D-01
MO Center= -9.0D-01, 1.8D+00, 7.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.924285 12 N py 171 0.896682 12 N s
186 -0.824921 13 O s 36 0.753889 3 C s
37 -0.709084 3 C px 81 0.701611 6 C s
66 -0.664414 5 C s 201 -0.642905 14 O s
187 -0.592974 13 O px 51 0.572944 4 C s
Vector 69 Occ=0.000000D+00 E= 2.330612D-01
MO Center= 2.4D-01, 1.5D-01, -4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.061016 5 C s 22 1.643073 2 C px
6 1.542004 1 C s 36 -1.474871 3 C s
7 1.285981 1 C px 83 -1.280521 6 C py
52 -1.148977 4 C px 37 -1.136501 3 C px
21 -1.080518 2 C s 67 -0.944367 5 C px
Vector 70 Occ=0.000000D+00 E= 2.402325D-01
MO Center= 2.4D-01, -2.2D-01, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.798593 7 C s 36 -1.298636 3 C s
82 1.277609 6 C px 81 -0.989341 6 C s
97 0.988464 7 C px 52 -0.921387 4 C px
51 0.786151 4 C s 218 0.780929 18 H s
53 -0.682741 4 C py 216 -0.601444 17 H s
Vector 71 Occ=0.000000D+00 E= 2.597706D-01
MO Center= 1.0D-01, 6.0D-01, 4.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.544809 7 C s 66 1.532477 5 C s
82 -1.014039 6 C px 38 -0.771288 3 C py
201 0.737673 14 O s 22 -0.652074 2 C px
173 -0.649622 12 N py 172 -0.637954 12 N px
156 -0.630412 11 O s 23 -0.617237 2 C py
Vector 72 Occ=0.000000D+00 E= 2.760712D-01
MO Center= -3.1D-01, -1.2D+00, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.822000 3 C s 52 1.082061 4 C px
114 0.984201 8 N pz 126 0.897131 9 O s
66 -0.820945 5 C s 23 -0.794576 2 C py
141 -0.770973 10 O s 112 0.718150 8 N px
96 -0.693132 7 C s 81 -0.663373 6 C s
Vector 73 Occ=0.000000D+00 E= 3.387635D-01
MO Center= 6.0D-01, -4.6D-01, -5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.656917 6 C s 97 -1.786761 7 C px
23 1.542810 2 C py 51 -1.474669 4 C s
68 1.467948 5 C py 36 -1.312298 3 C s
37 0.956811 3 C px 83 0.810189 6 C py
113 -0.738924 8 N py 141 -0.735680 10 O s
Vector 74 Occ=0.000000D+00 E= 3.722873D-01
MO Center= 2.4D-02, -3.9D-02, -6.3D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.061294 4 C s 22 2.999999 2 C px
81 2.998799 6 C s 96 -2.968800 7 C s
66 -2.898991 5 C s 67 2.906883 5 C px
36 -2.682628 3 C s 37 -2.664021 3 C px
83 2.411507 6 C py 98 -2.356969 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817795D-01
MO Center= -4.9D-02, 2.3D-01, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.687066 2 C s 38 2.918817 3 C py
22 2.687594 2 C px 66 -2.002821 5 C s
98 -1.982896 7 C py 37 1.814071 3 C px
52 1.472367 4 C px 23 1.444846 2 C py
172 -1.432950 12 N px 53 -1.260215 4 C py
Vector 76 Occ=0.000000D+00 E= 3.863588D-01
MO Center= 6.0D-01, 9.3D-02, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.089693 2 C py 97 -3.013166 7 C px
82 -2.880513 6 C px 68 -2.515840 5 C py
52 2.255332 4 C px 37 1.923693 3 C px
53 -1.775769 4 C py 38 1.437682 3 C py
98 1.341213 7 C py 83 -1.241527 6 C py
Vector 77 Occ=0.000000D+00 E= 4.371329D-01
MO Center= 3.4D-01, -5.3D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.427406 2 C pz 95 0.424390 7 C pz
50 0.419790 4 C pz 37 -0.384070 3 C px
80 0.381322 6 C pz 23 -0.378504 2 C py
35 0.373949 3 C pz 99 -0.364627 7 C pz
65 0.335352 5 C pz 9 -0.318207 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.466994D-01
MO Center= -7.9D-01, 8.7D-02, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.355703 7 C s 36 -1.139696 3 C s
38 -1.051416 3 C py 173 -0.917290 12 N py
113 -0.892211 8 N py 98 -0.848251 7 C py
37 0.842004 3 C px 97 -0.753023 7 C px
8 -0.600336 1 C py 51 -0.543841 4 C s
Vector 79 Occ=0.000000D+00 E= 4.487338D-01
MO Center= 3.1D-01, 4.4D-02, 1.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.128876 2 C s 96 0.718878 7 C s
98 -0.719429 7 C py 22 0.676433 2 C px
36 0.604937 3 C s 66 0.602665 5 C s
38 0.531533 3 C py 92 -0.504681 7 C s
113 -0.504910 8 N py 173 0.487844 12 N py
Vector 80 Occ=0.000000D+00 E= 4.740451D-01
MO Center= 7.4D-01, 2.0D-02, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.180077 5 C px 81 1.510316 6 C s
36 -1.406441 3 C s 51 1.384227 4 C s
156 -1.084756 11 O s 96 -0.967508 7 C s
83 0.898114 6 C py 53 -0.862434 4 C py
82 -0.806572 6 C px 21 0.545052 2 C s
Vector 81 Occ=0.000000D+00 E= 4.867422D-01
MO Center= -1.3D-01, -1.9D-01, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.167480 5 C px 9 0.810819 1 C pz
96 -0.807211 7 C s 51 0.756190 4 C s
53 -0.731013 4 C py 81 0.721520 6 C s
38 0.597270 3 C py 156 -0.542254 11 O s
82 -0.529429 6 C px 98 0.439069 7 C py
Vector 82 Occ=0.000000D+00 E= 4.955004D-01
MO Center= 2.9D-01, -1.9D-01, -7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.845545 7 C py 52 0.672351 4 C px
37 0.565334 3 C px 7 0.497863 1 C px
21 -0.457272 2 C s 96 0.452578 7 C s
173 -0.443990 12 N py 23 0.422556 2 C py
38 -0.424430 3 C py 113 0.417749 8 N py
Vector 83 Occ=0.000000D+00 E= 5.100457D-01
MO Center= 4.5D-01, 1.0D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.589269 6 C pz 80 -0.545430 6 C pz
51 0.535409 4 C s 38 0.484066 3 C py
82 -0.464064 6 C px 54 -0.388222 4 C pz
81 0.390088 6 C s 35 0.381435 3 C pz
36 -0.374427 3 C s 173 0.352779 12 N py
center of mass
--------------
x = 0.03019992 y = -0.00333150 z = -0.04038785
moments of inertia (a.u.)
------------------
3182.492568930150 13.344851064195 28.220062879450
13.344851064195 1913.742049761185 -83.657808148706
28.220062879450 -83.657808148706 4886.717315863418
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.232392 -0.670587 -0.670587 2.573565
1 0 1 0 0.434876 0.015072 0.015072 0.404732
1 0 0 1 -0.025318 2.032563 2.032563 -4.090443
2 2 0 0 -52.132002 -516.814897 -516.814897 981.497793
2 1 1 0 4.508500 1.983505 1.983505 0.541490
2 1 0 1 -0.632136 7.586876 7.586876 -15.805888
2 0 2 0 -71.497017 -815.834282 -815.834282 1560.171547
2 0 1 1 -0.248382 -20.721455 -20.721455 41.194529
2 0 0 2 -58.832494 -57.111162 -57.111162 55.389829
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.336355 -0.149881 0.046092 0.000325 0.000801 0.001906
2 C -1.487017 -0.032652 -0.038624 0.001161 -0.000145 0.000801
3 C -0.068637 2.238212 -0.012463 0.000706 0.001669 -0.001798
4 C 2.570520 2.332586 -0.139509 -0.001887 -0.001063 -0.000663
5 C 3.973246 0.093442 -0.164446 0.001451 0.001424 -0.000601
6 C 2.682053 -2.220619 -0.050877 -0.000125 -0.000946 0.000516
7 C 0.042146 -2.228809 -0.092607 -0.002087 -0.001688 0.000006
8 N -1.084195 -4.791519 -0.203124 0.000748 0.003080 -0.001718
9 O -2.746653 -5.183929 -1.806281 -0.000290 0.000215 -0.000246
10 O -0.216222 -6.390280 1.274372 0.000306 -0.001217 0.001357
11 O 6.541646 0.031360 -0.264645 -0.000708 0.000765 -0.000784
12 N -1.315730 4.735359 0.216272 0.004793 -0.002517 -0.000157
13 O -3.529681 4.806216 0.999055 -0.003990 -0.000100 0.000771
14 O -0.053519 6.627010 -0.363041 -0.000091 0.000323 0.000186
15 H -5.182101 1.256491 -1.230784 -0.000085 -0.000209 -0.000402
16 H -5.044770 0.291006 1.953699 -0.000294 -0.000522 -0.000327
17 H -5.000532 -2.027014 -0.524785 0.000287 0.000181 -0.000733
18 H 3.486724 4.185002 -0.166308 0.000681 -0.000284 0.000422
19 H 3.724542 -3.995905 0.056558 -0.000244 0.000730 0.001251
20 H 7.168873 1.771589 -0.271934 -0.000659 -0.000493 0.000212
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.16 |
----------------------------------------
| WALL | 0.00 | 2.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -754.98327574 -3.1D-04 0.00401 0.00070 0.02592 0.08235 141.8
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 1.50975 -0.00023
2 Stretch 1 15 1.10033 0.00014
3 Stretch 1 16 1.10181 -0.00031
4 Stretch 1 17 1.09613 -0.00005
5 Stretch 2 3 1.41690 -0.00061
6 Stretch 2 7 1.41641 -0.00129
7 Stretch 3 4 1.39909 -0.00140
8 Stretch 3 12 1.48201 -0.00230
9 Stretch 4 5 1.39827 -0.00118
10 Stretch 4 18 1.09369 0.00004
11 Stretch 5 6 1.40356 0.00057
12 Stretch 5 11 1.36057 -0.00135
13 Stretch 6 7 1.39716 -0.00006
14 Stretch 6 19 1.09092 -0.00069
15 Stretch 7 8 1.48248 -0.00218
16 Stretch 8 9 1.23966 0.00034
17 Stretch 8 10 1.24017 0.00180
18 Stretch 11 20 0.97889 -0.00069
19 Stretch 12 13 1.24321 0.00401
20 Stretch 12 14 1.24183 0.00016
21 Bend 1 2 3 124.30558 -0.00007
22 Bend 1 2 7 122.51034 -0.00040
23 Bend 2 1 15 111.11203 -0.00002
24 Bend 2 1 16 110.99613 0.00052
25 Bend 2 1 17 110.44347 -0.00041
26 Bend 2 3 4 123.95788 0.00037
27 Bend 2 3 12 121.40804 -0.00082
28 Bend 2 7 6 124.63617 -0.00045
29 Bend 2 7 8 121.44388 -0.00014
30 Bend 3 2 7 113.16812 0.00047
31 Bend 3 4 5 120.00767 0.00026
32 Bend 3 4 18 118.36719 0.00027
33 Bend 3 12 13 118.27751 -0.00027
34 Bend 3 12 14 117.32728 0.00032
35 Bend 4 3 12 114.61981 0.00045
36 Bend 4 5 6 118.71749 -0.00020
37 Bend 4 5 11 123.44482 -0.00029
38 Bend 5 4 18 121.60491 -0.00053
39 Bend 5 6 7 119.26025 -0.00048
40 Bend 5 6 19 120.48882 0.00016
41 Bend 5 11 20 108.43054 -0.00045
42 Bend 6 5 11 117.83335 0.00050
43 Bend 6 7 8 113.91994 0.00060
44 Bend 7 6 19 120.24976 0.00031
45 Bend 7 8 9 117.74567 -0.00027
46 Bend 7 8 10 116.76074 0.00023
47 Bend 9 8 10 125.45025 0.00005
48 Bend 13 12 14 124.38892 -0.00005
49 Bend 15 1 16 106.32033 0.00003
50 Bend 15 1 17 108.25642 -0.00014
51 Bend 16 1 17 109.59069 0.00002
52 Torsion 1 2 3 4 -178.74336 0.00013
53 Torsion 1 2 3 12 2.70592 0.00030
54 Torsion 1 2 7 6 -176.81903 0.00012
55 Torsion 1 2 7 8 3.22492 0.00017
56 Torsion 2 3 4 5 -3.49955 -0.00012
57 Torsion 2 3 4 18 178.11028 0.00005
58 Torsion 2 3 12 13 17.39541 -0.00041
59 Torsion 2 3 12 14 -163.47697 -0.00017
60 Torsion 2 7 6 5 -5.35242 -0.00032
61 Torsion 2 7 6 19 175.03923 -0.00031
62 Torsion 2 7 8 9 48.83063 -0.00008
63 Torsion 2 7 8 10 -133.43186 0.00020
64 Torsion 3 2 1 15 43.90880 0.00014
65 Torsion 3 2 1 16 -74.17952 -0.00022
66 Torsion 3 2 1 17 164.06167 -0.00033
67 Torsion 3 2 7 6 1.78518 0.00014
68 Torsion 3 2 7 8 -178.17087 0.00018
69 Torsion 3 4 5 6 -0.22689 -0.00012
70 Torsion 3 4 5 11 -179.45118 -0.00004
71 Torsion 4 3 2 7 2.68159 0.00012
72 Torsion 4 3 12 13 -161.28230 -0.00026
73 Torsion 4 3 12 14 17.84532 -0.00002
74 Torsion 4 5 6 7 4.37831 0.00032
75 Torsion 4 5 6 19 -176.01430 0.00032
76 Torsion 4 5 11 20 1.33399 0.00004
77 Torsion 5 4 3 12 175.13985 -0.00029
78 Torsion 5 6 7 8 174.60656 -0.00036
79 Torsion 6 5 4 18 178.10990 -0.00029
80 Torsion 6 5 11 20 -177.89672 0.00014
81 Torsion 6 7 8 9 -131.12981 -0.00003
82 Torsion 6 7 8 10 46.60771 0.00024
83 Torsion 7 2 1 15 -137.64470 0.00017
84 Torsion 7 2 1 16 104.26697 -0.00020
85 Torsion 7 2 1 17 -17.49184 -0.00030
86 Torsion 7 2 3 12 -175.86913 0.00029
87 Torsion 7 6 5 11 -176.35363 0.00024
88 Torsion 8 7 6 19 -5.00179 -0.00035
89 Torsion 11 5 4 18 -1.11439 -0.00020
90 Torsion 11 5 6 19 3.25376 0.00023
91 Torsion 12 3 4 18 -3.25032 -0.00012
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 137.7
Time prior to 1st pass: 137.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9811550341 -1.64D+03 6.89D-04 8.64D-03 138.7
d= 0,ls=0.0,diis 2 -754.9834084040 -2.25D-03 1.60D-04 3.46D-04 139.6
d= 0,ls=0.0,diis 3 -754.9832430538 1.65D-04 1.64D-04 1.91D-03 140.6
d= 0,ls=0.0,diis 4 -754.9833942212 -1.51D-04 6.60D-05 5.04D-04 141.5
d= 0,ls=0.0,diis 5 -754.9834430960 -4.89D-05 1.90D-05 4.05D-05 142.5
d= 0,ls=0.0,diis 6 -754.9834475106 -4.41D-06 2.90D-06 4.52D-07 143.4
d= 0,ls=0.0,diis 7 -754.9834475405 -2.99D-08 1.77D-06 1.88D-07 144.3
Total DFT energy = -754.983447540488
One electron energy = -2792.919651741570
Coulomb energy = 1246.101327075891
Exchange-Corr. energy = -95.872672441967
Nuclear repulsion energy = 887.707549567157
Numeric. integr. density = 102.000002226086
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912203D+00
MO Center= -2.3D+00, -7.4D-02, 2.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992560 1 C s
Vector 15 Occ=2.000000D+00 E=-1.137003D+00
MO Center= -6.7D-01, -2.8D+00, -1.3D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351193 8 N s 111 0.244564 8 N s
122 0.232137 9 O s 137 0.233079 10 O s
126 0.194047 9 O s 141 0.190214 10 O s
106 -0.163889 8 N s
Vector 16 Occ=2.000000D+00 E=-1.133226D+00
MO Center= -8.2D-01, 2.7D+00, 1.4D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351398 12 N s 171 0.240940 12 N s
182 0.233738 13 O s 197 0.231000 14 O s
186 0.195771 13 O s 201 0.188460 14 O s
166 -0.163559 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009595D+00
MO Center= 3.2D+00, 1.6D-01, -1.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469115 11 O s 152 0.437313 11 O s
151 -0.201066 11 O s 62 0.159211 5 C s
Vector 18 Occ=2.000000D+00 E=-9.753345D-01
MO Center= -7.0D-01, -2.9D+00, -1.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316540 9 O s 137 -0.314791 10 O s
126 0.300066 9 O s 141 -0.296614 10 O s
110 -0.233434 8 N pz 108 -0.203616 8 N px
Vector 19 Occ=2.000000D+00 E=-9.706882D-01
MO Center= -8.5D-01, 2.8D+00, 1.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.313860 13 O s 197 -0.314262 14 O s
201 -0.311680 14 O s 186 0.309336 13 O s
168 -0.267449 12 N px
Vector 20 Occ=2.000000D+00 E=-8.360804D-01
MO Center= 2.9D-01, -5.0D-03, -3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.203641 7 C s 32 0.200607 3 C s
17 0.193859 2 C s
Vector 21 Occ=2.000000D+00 E=-7.666450D-01
MO Center= 6.3D-02, 2.4D-02, -2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226922 3 C s 92 -0.222007 7 C s
109 -0.169008 8 N py 169 -0.168953 12 N py
Vector 22 Occ=2.000000D+00 E=-7.394215D-01
MO Center= 5.5D-01, -2.3D-02, -4.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225553 5 C s 17 -0.193939 2 C s
77 0.162098 6 C s 47 0.157325 4 C s
66 0.155988 5 C s
Vector 23 Occ=2.000000D+00 E=-6.868905D-01
MO Center= -7.9D-01, -4.4D-02, -3.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206273 1 C s 6 0.201013 1 C s
111 -0.165681 8 N s 17 0.164643 2 C s
171 -0.165359 12 N s 109 -0.163314 8 N py
169 0.159380 12 N py
Vector 24 Occ=2.000000D+00 E=-6.546911D-01
MO Center= 8.9D-01, 2.7D-01, -3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241909 4 C s 51 0.217527 4 C s
77 -0.215813 6 C s 64 0.208796 5 C py
81 -0.183360 6 C s 171 -0.177563 12 N s
33 0.151205 3 C px
Vector 25 Occ=2.000000D+00 E=-6.275993D-01
MO Center= -5.5D-01, -1.4D-01, -2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247701 1 C s 2 0.230880 1 C s
18 -0.195160 2 C px 94 -0.172204 7 C py
34 0.156758 3 C py
Vector 26 Occ=2.000000D+00 E=-5.779940D-01
MO Center= 1.3D+00, -3.5D-01, -8.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267845 11 O px 93 0.188187 7 C px
154 0.182073 11 O py 81 0.166709 6 C s
6 0.158142 1 C s 62 -0.158496 5 C s
221 0.153223 20 H s
Vector 27 Occ=2.000000D+00 E=-5.434107D-01
MO Center= -2.5D-01, 6.9D-01, 3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317493 12 N s 186 -0.263653 13 O s
201 -0.260486 14 O s 167 0.202945 12 N s
111 -0.188520 8 N s 19 -0.185098 2 C py
141 0.178777 10 O s 197 -0.161474 14 O s
32 -0.157837 3 C s 182 -0.157738 13 O s
Vector 28 Occ=2.000000D+00 E=-5.229027D-01
MO Center= 2.8D-01, -6.8D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261240 10 O s 111 0.245453 8 N s
126 -0.242028 9 O s 186 -0.190206 13 O s
63 -0.177710 5 C px 153 0.159765 11 O px
49 -0.156744 4 C py 107 0.156913 8 N s
109 -0.154972 8 N py
Vector 29 Occ=2.000000D+00 E=-5.024591D-01
MO Center= -5.5D-02, -4.0D-01, -8.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.237326 8 N px 33 -0.177390 3 C px
110 -0.169404 8 N pz 125 -0.166632 9 O pz
48 0.165460 4 C px 64 0.163138 5 C py
170 -0.163137 12 N pz
Vector 30 Occ=2.000000D+00 E=-4.887738D-01
MO Center= -2.4D-01, 5.0D-01, -3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.245089 12 N py 201 -0.217669 14 O s
110 -0.206387 8 N pz 170 0.185345 12 N pz
108 0.184165 8 N px 200 0.154823 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.837355D-01
MO Center= -2.3D-01, 1.9D+00, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.343095 12 N pz 201 0.207628 14 O s
174 0.186386 12 N pz 198 0.182985 14 O px
185 0.176340 13 O pz 48 0.175287 4 C px
169 -0.156857 12 N py
Vector 32 Occ=2.000000D+00 E=-4.759337D-01
MO Center= -2.8D-01, -7.9D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.225618 8 N py 126 0.213417 9 O s
170 0.211042 12 N pz 19 0.179453 2 C py
94 -0.174052 7 C py 123 -0.168179 9 O px
49 -0.166832 4 C py 186 -0.151574 13 O s
Vector 33 Occ=2.000000D+00 E=-4.681018D-01
MO Center= -5.1D-02, -1.7D+00, 6.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.327007 10 O s 110 -0.284356 8 N pz
139 -0.224244 10 O py 126 -0.215624 9 O s
123 0.194700 9 O px 137 0.162896 10 O s
Vector 34 Occ=2.000000D+00 E=-4.647667D-01
MO Center= 6.8D-02, -4.8D-01, 1.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.193046 13 O s 168 0.189290 12 N px
126 0.178940 9 O s 108 0.174200 8 N px
183 -0.169695 13 O px 78 -0.167926 6 C px
81 -0.165999 6 C s 141 -0.166663 10 O s
219 -0.159582 19 H s 79 0.151263 6 C py
Vector 35 Occ=2.000000D+00 E=-4.495280D-01
MO Center= -4.0D-01, 1.6D+00, 7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.259371 12 N px 201 -0.239021 14 O s
199 -0.237681 14 O py 186 0.233623 13 O s
183 -0.229542 13 O px 21 0.165174 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374358D-01
MO Center= 1.3D-01, -1.1D+00, -8.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243132 8 N px 78 0.223276 6 C px
93 -0.213608 7 C px 125 -0.194356 9 O pz
153 0.187873 11 O px 19 -0.168775 2 C py
140 -0.166852 10 O pz 64 -0.157780 5 C py
63 -0.154433 5 C px
Vector 37 Occ=2.000000D+00 E=-4.029550D-01
MO Center= 7.2D-01, 5.1D-02, -2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.257315 5 C pz 155 0.258139 11 O pz
5 0.188908 1 C pz 20 0.169692 2 C pz
159 0.167128 11 O pz 80 0.159241 6 C pz
50 0.153635 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922014D-01
MO Center= 9.6D-01, -1.0D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.232744 6 C py 154 -0.212858 11 O py
4 0.189565 1 C py 49 0.185412 4 C py
64 -0.159258 5 C py 153 0.159423 11 O px
217 0.158152 18 H s 219 -0.157977 19 H s
Vector 39 Occ=2.000000D+00 E=-3.826979D-01
MO Center= -3.1D-01, 8.3D-02, 3.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329161 1 C pz 155 -0.278873 11 O pz
65 -0.214393 5 C pz 159 -0.187778 11 O pz
213 0.173859 16 H s 9 0.165645 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.671991D-01
MO Center= -4.3D-01, -1.7D-04, -4.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344352 2 C px 3 0.324421 1 C px
78 -0.201437 6 C px 7 0.184881 1 C px
93 0.170325 7 C px 51 0.158155 4 C s
49 -0.151131 4 C py
Vector 41 Occ=2.000000D+00 E=-3.524280D-01
MO Center= 2.0D+00, -1.6D-02, -8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.339859 11 O py 153 -0.223108 11 O px
64 -0.217240 5 C py 158 0.208655 11 O py
79 0.198694 6 C py 156 -0.194396 11 O s
49 0.190707 4 C py 51 -0.186840 4 C s
157 -0.169471 11 O px 48 -0.150115 4 C px
Vector 42 Occ=2.000000D+00 E=-3.521581D-01
MO Center= -1.3D+00, -1.0D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.358324 1 C py 215 -0.220704 17 H s
216 -0.184314 17 H s 33 0.181245 3 C px
8 0.173885 1 C py 211 0.164549 15 H s
Vector 43 Occ=2.000000D+00 E=-3.229308D-01
MO Center= 5.3D-01, -5.5D-02, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347496 11 O pz 159 0.251803 11 O pz
95 -0.225214 7 C pz 35 -0.209828 3 C pz
5 0.195179 1 C pz 20 -0.172772 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.847764D-01
MO Center= -3.5D-01, 1.8D-01, 3.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.275192 13 O pz 95 0.211892 7 C pz
35 -0.209368 3 C pz 123 0.206618 9 O px
50 -0.191841 4 C pz 189 0.191549 13 O pz
200 -0.190816 14 O pz 80 0.180960 6 C pz
140 0.169866 10 O pz 183 0.150016 13 O px
Vector 45 Occ=2.000000D+00 E=-2.842818D-01
MO Center= -4.8D-01, -2.2D+00, -3.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.387743 10 O px 125 0.305065 9 O pz
142 0.262786 10 O px 140 -0.241929 10 O pz
123 -0.232232 9 O px 129 0.217511 9 O pz
144 -0.170920 10 O pz 127 -0.153591 9 O px
Vector 46 Occ=2.000000D+00 E=-2.796313D-01
MO Center= -6.3D-01, 1.9D+00, 4.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.385500 14 O pz 185 -0.344478 13 O pz
204 0.269691 14 O pz 189 -0.241429 13 O pz
198 0.235811 14 O px 202 0.159233 14 O px
123 0.155244 9 O px
Vector 47 Occ=2.000000D+00 E=-2.701983D-01
MO Center= -7.9D-01, 6.3D-02, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.330621 9 O py 184 -0.285045 13 O py
199 -0.249882 14 O py 139 0.238250 10 O py
128 0.231184 9 O py 188 -0.197437 13 O py
203 -0.175420 14 O py 36 -0.171204 3 C s
143 0.171746 10 O py
Vector 48 Occ=2.000000D+00 E=-2.601446D-01
MO Center= -6.5D-01, -6.6D-03, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.296750 9 O py 199 0.278333 14 O py
139 0.271514 10 O py 184 0.216715 13 O py
128 0.211421 9 O py 198 -0.210949 14 O px
203 0.197644 14 O py 143 0.195857 10 O py
94 0.175260 7 C py 34 0.171601 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448739D-01
MO Center= -5.6D-01, -5.2D-01, 2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.310719 13 O py 124 0.303665 9 O py
198 0.241173 14 O px 138 -0.218583 10 O px
188 0.210124 13 O py 128 0.205579 9 O py
140 -0.199444 10 O pz 139 -0.195344 10 O py
202 0.169391 14 O px 142 -0.151615 10 O px
Vector 50 Occ=2.000000D+00 E=-2.439873D-01
MO Center= -6.0D-01, 7.9D-01, 9.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.373131 13 O py 198 0.277445 14 O px
188 0.253775 13 O py 124 -0.191663 9 O py
202 0.189228 14 O px 138 0.167510 10 O px
200 -0.162600 14 O pz 139 0.161474 10 O py
80 -0.154728 6 C pz
Vector 51 Occ=2.000000D+00 E=-2.302257D-01
MO Center= 9.3D-01, -2.0D-02, -7.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.335200 11 O pz 20 0.295474 2 C pz
159 0.264731 11 O pz 65 -0.241185 5 C pz
50 -0.226613 4 C pz 24 0.206688 2 C pz
80 -0.180291 6 C pz 54 -0.178101 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305002D-01
MO Center= -2.0D-01, 9.6D-01, 3.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.330047 12 N pz 185 -0.280140 13 O pz
200 -0.264140 14 O pz 174 0.246357 12 N pz
54 -0.241465 4 C pz 80 0.239792 6 C pz
84 0.238915 6 C pz 189 -0.231717 13 O pz
50 -0.226453 4 C pz 204 -0.223888 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.221166D-01
MO Center= -6.7D-01, -1.3D+00, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -0.295062 8 N pz 108 0.291134 8 N px
114 -0.251164 8 N pz 140 0.232983 10 O pz
125 0.227276 9 O pz 123 -0.225011 9 O px
20 0.215520 2 C pz 138 -0.214223 10 O px
170 -0.210945 12 N pz 24 0.203278 2 C pz
Vector 54 Occ=0.000000D+00 E=-5.715680D-02
MO Center= 3.2D-01, -4.2D-01, -6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.419696 7 C pz 95 0.399508 7 C pz
54 0.355212 4 C pz 50 0.279894 4 C pz
24 -0.236728 2 C pz 65 -0.216446 5 C pz
69 -0.214312 5 C pz 20 -0.212554 2 C pz
108 0.184302 8 N px 39 -0.178135 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.062374D-02
MO Center= 4.6D-01, 6.2D-01, -6.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.362112 3 C pz 69 -0.363011 5 C pz
65 -0.352918 5 C pz 35 0.338455 3 C pz
84 0.331463 6 C pz 170 -0.290310 12 N pz
24 -0.277841 2 C pz 20 -0.264041 2 C pz
80 0.255888 6 C pz 174 -0.226356 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.200443D-03
MO Center= 3.5D+00, 1.1D+00, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.283031 20 H s 156 -0.955092 11 O s
53 -0.578486 4 C py 218 0.494956 18 H s
158 -0.434203 11 O py 66 -0.356102 5 C s
154 -0.304899 11 O py 67 0.288018 5 C px
68 -0.245822 5 C py 38 0.183947 3 C py
Vector 57 Occ=0.000000D+00 E= 3.011253D-02
MO Center= 4.3D-01, -1.4D-02, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.831528 8 N s 171 0.776235 12 N s
96 -0.657616 7 C s 218 0.636197 18 H s
220 0.623475 19 H s 66 -0.565578 5 C s
6 0.531336 1 C s 36 -0.521887 3 C s
156 0.327170 11 O s 53 -0.316780 4 C py
Vector 58 Occ=0.000000D+00 E= 6.784387D-02
MO Center= 5.0D-01, 7.3D-02, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.547540 16 H s 69 0.451247 5 C pz
54 -0.435644 4 C pz 84 -0.402695 6 C pz
65 0.355288 5 C pz 39 0.352873 3 C pz
220 -0.324341 19 H s 9 -0.319333 1 C pz
99 0.316669 7 C pz 171 0.302959 12 N s
Vector 59 Occ=0.000000D+00 E= 8.419431D-02
MO Center= 3.1D-02, 4.6D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.028685 18 H s 212 0.890779 15 H s
6 -0.874892 1 C s 111 -0.684583 8 N s
53 -0.555373 4 C py 51 -0.477691 4 C s
171 0.473454 12 N s 220 -0.426609 19 H s
8 -0.367261 1 C py 81 0.363447 6 C s
Vector 60 Occ=0.000000D+00 E= 9.481469D-02
MO Center= 2.5D-01, -5.7D-01, 1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.358460 19 H s 6 -1.061306 1 C s
83 0.760495 6 C py 171 -0.709730 12 N s
214 0.668265 16 H s 38 0.640313 3 C py
216 0.554861 17 H s 82 -0.529367 6 C px
218 0.440119 18 H s 81 -0.404124 6 C s
Vector 61 Occ=0.000000D+00 E= 1.053385D-01
MO Center= -1.2D+00, 1.6D-01, 2.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.536649 1 C s 212 -1.111001 15 H s
214 -0.958147 16 H s 111 -0.879719 8 N s
218 0.784914 18 H s 8 0.451354 1 C py
7 -0.412916 1 C px 171 -0.408752 12 N s
52 -0.389891 4 C px 53 -0.390482 4 C py
Vector 62 Occ=0.000000D+00 E= 1.387874D-01
MO Center= -1.8D+00, -2.3D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.463433 17 H s 8 0.905871 1 C py
6 -0.898640 1 C s 96 0.818222 7 C s
171 0.811640 12 N s 212 -0.764825 15 H s
36 -0.708677 3 C s 220 -0.476519 19 H s
82 0.389976 6 C px 214 0.325359 16 H s
Vector 63 Occ=0.000000D+00 E= 1.477382D-01
MO Center= 7.7D-03, 2.2D-01, 1.1D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.179556 4 C s 218 -0.975363 18 H s
81 -0.907162 6 C s 220 0.899855 19 H s
96 0.875825 7 C s 111 -0.813343 8 N s
171 0.792046 12 N s 212 0.787969 15 H s
214 -0.692816 16 H s 9 0.662175 1 C pz
Vector 64 Occ=0.000000D+00 E= 1.500877D-01
MO Center= -1.2D+00, -4.7D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.252296 16 H s 9 -1.028976 1 C pz
111 -0.952798 8 N s 216 -0.799327 17 H s
220 0.802764 19 H s 212 -0.655529 15 H s
83 0.573865 6 C py 81 -0.564268 6 C s
98 -0.514700 7 C py 24 0.374618 2 C pz
Vector 65 Occ=0.000000D+00 E= 1.682099D-01
MO Center= 8.0D-01, 4.8D-01, -1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.370948 2 C px 67 1.228875 5 C px
7 1.032464 1 C px 218 0.965283 18 H s
6 0.922351 1 C s 53 -0.790166 4 C py
38 0.775379 3 C py 83 0.754527 6 C py
98 -0.719474 7 C py 222 -0.599116 20 H s
Vector 66 Occ=0.000000D+00 E= 1.699109D-01
MO Center= -2.2D-02, 7.1D-02, -7.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.867295 2 C s 66 1.756927 5 C s
96 -0.901109 7 C s 36 -0.894125 3 C s
7 -0.857346 1 C px 81 -0.723435 6 C s
82 -0.706284 6 C px 171 0.608013 12 N s
6 -0.565059 1 C s 52 -0.558217 4 C px
Vector 67 Occ=0.000000D+00 E= 2.022747D-01
MO Center= -5.0D-01, -1.6D+00, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.049419 8 N py 6 -0.937263 1 C s
82 0.938468 6 C px 98 0.876813 7 C py
97 0.743153 7 C px 111 -0.706562 8 N s
141 0.709042 10 O s 22 -0.693405 2 C px
126 0.680651 9 O s 68 0.657723 5 C py
Vector 68 Occ=0.000000D+00 E= 2.117224D-01
MO Center= -8.9D-01, 1.8D+00, 7.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.919763 12 N s 173 0.924052 12 N py
186 -0.818900 13 O s 36 0.767462 3 C s
81 0.721894 6 C s 37 -0.696435 3 C px
66 -0.676160 5 C s 201 -0.653491 14 O s
6 0.591954 1 C s 51 0.581248 4 C s
Vector 69 Occ=0.000000D+00 E= 2.326562D-01
MO Center= 2.3D-01, 1.7D-01, -4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.038038 5 C s 22 1.645046 2 C px
6 1.555643 1 C s 36 -1.519204 3 C s
7 1.283937 1 C px 83 -1.272423 6 C py
52 -1.175808 4 C px 37 -1.150836 3 C px
21 -1.078912 2 C s 67 -0.938481 5 C px
Vector 70 Occ=0.000000D+00 E= 2.406600D-01
MO Center= 2.3D-01, -2.8D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.840843 7 C s 82 1.299722 6 C px
36 -1.239966 3 C s 97 0.986161 7 C px
81 -0.951621 6 C s 52 -0.872369 4 C px
51 0.793910 4 C s 218 0.783245 18 H s
53 -0.720088 4 C py 216 -0.615242 17 H s
Vector 71 Occ=0.000000D+00 E= 2.607077D-01
MO Center= 1.0D-01, 6.5D-01, 7.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.541818 5 C s 96 -1.510625 7 C s
82 -0.997000 6 C px 38 -0.758527 3 C py
201 0.727165 14 O s 172 -0.650491 12 N px
156 -0.638482 11 O s 22 -0.629019 2 C px
23 -0.621409 2 C py 173 -0.623438 12 N py
Vector 72 Occ=0.000000D+00 E= 2.759066D-01
MO Center= -3.1D-01, -1.2D+00, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.808709 3 C s 52 1.079719 4 C px
114 0.954232 8 N pz 126 0.882238 9 O s
66 -0.817357 5 C s 23 -0.794637 2 C py
141 -0.767364 10 O s 112 0.729981 8 N px
96 -0.703417 7 C s 81 -0.687414 6 C s
Vector 73 Occ=0.000000D+00 E= 3.394726D-01
MO Center= 6.0D-01, -4.5D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.642439 6 C s 97 -1.760317 7 C px
23 1.539865 2 C py 51 -1.502100 4 C s
68 1.467336 5 C py 36 -1.273745 3 C s
37 0.987941 3 C px 83 0.810116 6 C py
113 -0.744597 8 N py 141 -0.745248 10 O s
Vector 74 Occ=0.000000D+00 E= 3.720726D-01
MO Center= 1.8D-02, -5.4D-02, -6.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.003751 4 C s 22 3.014361 2 C px
81 2.988443 6 C s 96 -2.947011 7 C s
66 -2.909936 5 C s 67 2.883477 5 C px
36 -2.673734 3 C s 37 -2.682103 3 C px
83 2.456267 6 C py 98 -2.403626 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820393D-01
MO Center= -4.6D-02, 2.0D-01, -1.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.649268 2 C s 38 2.934737 3 C py
22 2.663318 2 C px 66 -1.988136 5 C s
98 -1.915757 7 C py 37 1.843054 3 C px
52 1.529525 4 C px 23 1.503053 2 C py
172 -1.419306 12 N px 53 -1.308335 4 C py
Vector 76 Occ=0.000000D+00 E= 3.866251D-01
MO Center= 5.8D-01, 1.1D-01, -4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.030998 7 C px 23 3.005038 2 C py
82 -2.903216 6 C px 68 -2.481507 5 C py
52 2.144467 4 C px 53 -1.788269 4 C py
37 1.778435 3 C px 38 1.375740 3 C py
98 1.331328 7 C py 83 -1.187045 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374059D-01
MO Center= 3.4D-01, -5.8D-02, -9.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426868 2 C pz 95 0.426209 7 C pz
50 0.419028 4 C pz 37 -0.394977 3 C px
23 -0.392897 2 C py 80 0.381006 6 C pz
35 0.371876 3 C pz 99 -0.365132 7 C pz
65 0.334615 5 C pz 9 -0.319482 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.467505D-01
MO Center= -7.9D-01, 1.1D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.344632 7 C s 36 -1.135388 3 C s
38 -1.031107 3 C py 173 -0.926567 12 N py
113 -0.887223 8 N py 37 0.867273 3 C px
98 -0.838555 7 C py 97 -0.758758 7 C px
8 -0.605567 1 C py 51 -0.557899 4 C s
Vector 79 Occ=0.000000D+00 E= 4.489082D-01
MO Center= 3.0D-01, 3.4D-02, -4.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.143129 2 C s 98 -0.734658 7 C py
96 0.721554 7 C s 22 0.701673 2 C px
36 0.594040 3 C s 66 0.592617 5 C s
38 0.546902 3 C py 113 -0.513304 8 N py
92 -0.507913 7 C s 173 0.485007 12 N py
Vector 80 Occ=0.000000D+00 E= 4.744037D-01
MO Center= 7.9D-01, 1.4D-02, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.213561 5 C px 81 1.519991 6 C s
51 1.417104 4 C s 36 -1.409439 3 C s
156 -1.100705 11 O s 96 -0.987937 7 C s
83 0.909156 6 C py 53 -0.888565 4 C py
82 -0.812263 6 C px 21 0.572617 2 C s
Vector 81 Occ=0.000000D+00 E= 4.864994D-01
MO Center= -1.6D-01, -2.0D-01, -4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.102795 5 C px 9 0.823408 1 C pz
96 -0.781062 7 C s 51 0.727898 4 C s
53 -0.707604 4 C py 81 0.675823 6 C s
38 0.610790 3 C py 156 -0.513498 11 O s
82 -0.504295 6 C px 98 0.451583 7 C py
Vector 82 Occ=0.000000D+00 E= 4.957068D-01
MO Center= 2.8D-01, -1.8D-01, -7.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.848698 7 C py 52 0.658200 4 C px
37 0.530890 3 C px 7 0.494146 1 C px
21 -0.471330 2 C s 96 0.463506 7 C s
38 -0.439966 3 C py 173 -0.429035 12 N py
113 0.426685 8 N py 66 0.408469 5 C s
Vector 83 Occ=0.000000D+00 E= 5.105457D-01
MO Center= 4.7D-01, 8.2D-02, -3.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.594593 6 C pz 80 -0.549546 6 C pz
51 0.530562 4 C s 82 -0.445777 6 C px
38 0.432934 3 C py 54 -0.395236 4 C pz
81 0.390119 6 C s 35 0.379608 3 C pz
36 -0.360550 3 C s 50 0.353792 4 C pz
center of mass
--------------
x = 0.03063651 y = -0.00615490 z = -0.04427188
moments of inertia (a.u.)
------------------
3185.942885975875 19.037512104618 26.322664728161
19.037512104618 1913.907699514207 -84.674215031766
26.322664728161 -84.674215031766 4891.750757857022
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.226139 -0.694665 -0.694665 2.615469
1 0 1 0 0.447944 0.151824 0.151824 0.144296
1 0 0 1 -0.007926 2.221643 2.221643 -4.451212
2 2 0 0 -52.071795 -517.051011 -517.051011 982.030227
2 1 1 0 4.541366 3.478622 3.478622 -2.415878
2 1 0 1 -0.556674 7.118498 7.118498 -14.793669
2 0 2 0 -71.500745 -816.879556 -816.879556 1562.258366
2 0 1 1 -0.180333 -20.983496 -20.983496 41.786658
2 0 0 2 -58.826771 -56.943023 -56.943023 55.059274
Line search:
step= 1.00 grad=-2.2D-04 hess= 5.2D-05 energy= -754.983448 mode=downhill
new step= 2.15 predicted energy= -754.983517
--------
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 C 6.0000 -2.29948093 -0.06898647 0.03283096
2 C 6.0000 -0.79167721 -0.02083665 -0.01907327
3 C 6.0000 -0.03978652 1.17964541 -0.00245905
4 C 6.0000 1.35889536 1.23417227 -0.06126829
5 C 6.0000 2.10295002 0.04904635 -0.07329892
6 C 6.0000 1.41968163 -1.17394900 -0.03177057
7 C 6.0000 0.02310333 -1.18091934 -0.05555268
8 N 7.0000 -0.56564035 -2.54798650 -0.12555285
9 O 8.0000 -1.48127500 -2.74140873 -0.93830271
10 O 8.0000 -0.06438008 -3.40655723 0.60996861
11 O 8.0000 3.46371688 0.01424847 -0.11689365
12 N 7.0000 -0.70502887 2.50484607 0.10243282
13 O 8.0000 -1.84311304 2.54711865 0.58607569
14 O 8.0000 -0.06058922 3.49733706 -0.27948473
15 H 1.0000 -2.73732220 0.64578894 -0.68076275
16 H 1.0000 -2.66446600 0.21824376 1.02923654
17 H 1.0000 -2.66340468 -1.07011552 -0.22326188
18 H 1.0000 1.83592825 2.21784197 -0.07949846
19 H 1.0000 1.96881484 -2.11630881 0.01598989
20 H 1.0000 3.80886985 0.93193225 -0.10390176
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.4275038855
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6658855946 -0.1505341993 -4.8692264208
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 144.5
Time prior to 1st pass: 144.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9804634154 -1.64D+03 7.91D-04 1.15D-02 145.4
d= 0,ls=0.0,diis 2 -754.9834629202 -3.00D-03 1.90D-04 4.72D-04 146.4
d= 0,ls=0.0,diis 3 -754.9832199506 2.43D-04 1.93D-04 2.78D-03 147.3
d= 0,ls=0.0,diis 4 -754.9834484920 -2.29D-04 7.42D-05 6.40D-04 148.3
d= 0,ls=0.0,diis 5 -754.9835106618 -6.22D-05 2.12D-05 5.03D-05 149.2
d= 0,ls=0.0,diis 6 -754.9835161592 -5.50D-06 3.20D-06 5.86D-07 150.2
d= 0,ls=0.0,diis 7 -754.9835162095 -5.03D-08 1.57D-06 1.36D-07 151.1
Total DFT energy = -754.983516209508
One electron energy = -2792.368931979838
Coulomb energy = 1245.829750127112
Exchange-Corr. energy = -95.871838242273
Nuclear repulsion energy = 887.427503885492
Numeric. integr. density = 102.000010858318
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912219D+00
MO Center= -2.3D+00, -6.9D-02, 3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992559 1 C s
Vector 15 Occ=2.000000D+00 E=-1.137210D+00
MO Center= -6.6D-01, -2.8D+00, -1.4D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351195 8 N s 111 0.242652 8 N s
137 0.234795 10 O s 122 0.230833 9 O s
126 0.192772 9 O s 141 0.191464 10 O s
106 -0.163824 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134247D+00
MO Center= -8.4D-01, 2.7D+00, 1.4D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351353 12 N s 171 0.240229 12 N s
182 0.237073 13 O s 197 0.227877 14 O s
186 0.198450 13 O s 201 0.185817 14 O s
166 -0.163576 12 N s
Vector 17 Occ=2.000000D+00 E=-1.008676D+00
MO Center= 3.2D+00, 1.6D-01, -1.1D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469601 11 O s 152 0.437471 11 O s
151 -0.201144 11 O s 62 0.159163 5 C s
Vector 18 Occ=2.000000D+00 E=-9.755920D-01
MO Center= -7.0D-01, -2.9D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.317603 9 O s 137 -0.313379 10 O s
126 0.301266 9 O s 141 -0.296045 10 O s
110 -0.227324 8 N pz 108 -0.210095 8 N px
Vector 19 Occ=2.000000D+00 E=-9.717881D-01
MO Center= -8.4D-01, 2.8D+00, 1.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.316847 14 O s 182 0.311304 13 O s
201 -0.312294 14 O s 186 0.305626 13 O s
168 -0.263236 12 N px
Vector 20 Occ=2.000000D+00 E=-8.355780D-01
MO Center= 2.9D-01, 1.5D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202653 7 C s 32 0.201043 3 C s
17 0.193937 2 C s
Vector 21 Occ=2.000000D+00 E=-7.656924D-01
MO Center= 6.9D-02, 2.6D-02, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226826 3 C s 92 -0.221755 7 C s
169 -0.168949 12 N py 109 -0.167813 8 N py
Vector 22 Occ=2.000000D+00 E=-7.391984D-01
MO Center= 5.4D-01, -2.3D-02, -3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225144 5 C s 17 -0.195282 2 C s
47 0.159271 4 C s 77 0.159370 6 C s
66 0.155863 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863133D-01
MO Center= -7.9D-01, -4.6D-02, -5.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206993 1 C s 6 0.201688 1 C s
111 -0.165453 8 N s 109 -0.164165 8 N py
171 -0.164712 12 N s 17 0.162105 2 C s
169 0.158465 12 N py
Vector 24 Occ=2.000000D+00 E=-6.540573D-01
MO Center= 8.8D-01, 2.8D-01, -3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241078 4 C s 51 0.216669 4 C s
77 -0.215321 6 C s 64 0.208624 5 C py
81 -0.183301 6 C s 171 -0.178664 12 N s
33 0.151166 3 C px
Vector 25 Occ=2.000000D+00 E=-6.274248D-01
MO Center= -5.5D-01, -1.5D-01, -2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.246954 1 C s 2 0.229979 1 C s
18 -0.194914 2 C px 94 -0.173785 7 C py
34 0.156795 3 C py
Vector 26 Occ=2.000000D+00 E=-5.778244D-01
MO Center= 1.3D+00, -3.6D-01, -8.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.269040 11 O px 93 0.187795 7 C px
154 0.180916 11 O py 81 0.167670 6 C s
62 -0.158361 5 C s 6 0.157198 1 C s
221 0.153422 20 H s
Vector 27 Occ=2.000000D+00 E=-5.430424D-01
MO Center= -2.6D-01, 7.1D-01, 3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317241 12 N s 186 -0.266068 13 O s
201 -0.261970 14 O s 167 0.203656 12 N s
111 -0.186886 8 N s 19 -0.184158 2 C py
141 0.178322 10 O s 197 -0.162274 14 O s
182 -0.159518 13 O s 32 -0.157436 3 C s
Vector 28 Occ=2.000000D+00 E=-5.229785D-01
MO Center= 2.9D-01, -6.6D-01, -4.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.260702 10 O s 111 0.244057 8 N s
126 -0.239581 9 O s 186 -0.187556 13 O s
63 -0.178572 5 C px 153 0.161226 11 O px
49 -0.156988 4 C py 107 0.156307 8 N s
109 -0.152463 8 N py
Vector 29 Occ=2.000000D+00 E=-5.024881D-01
MO Center= -8.0D-02, -3.1D-01, -8.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.227750 8 N px 33 -0.174432 3 C px
170 -0.175265 12 N pz 110 -0.167065 8 N pz
125 -0.165928 9 O pz 48 0.162749 4 C px
64 0.161332 5 C py 126 0.152371 9 O s
Vector 30 Occ=2.000000D+00 E=-4.890026D-01
MO Center= -2.7D-01, 3.4D-01, -4.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.241676 12 N py 110 0.221352 8 N pz
201 0.206928 14 O s 108 -0.186422 8 N px
170 -0.179008 12 N pz 200 -0.155327 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834052D-01
MO Center= -2.0D-01, 1.8D+00, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.328359 12 N pz 201 0.214772 14 O s
198 0.187461 14 O px 48 0.182160 4 C px
174 0.178862 12 N pz 185 0.170776 13 O pz
169 -0.160322 12 N py 33 -0.151113 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754725D-01
MO Center= -3.3D-01, 1.0D-02, -1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.221086 12 N pz 109 0.218206 8 N py
126 0.211276 9 O s 19 0.180144 2 C py
94 -0.172335 7 C py 123 -0.167924 9 O px
186 -0.164525 13 O s 49 -0.162187 4 C py
183 0.155858 13 O px
Vector 33 Occ=2.000000D+00 E=-4.679941D-01
MO Center= 9.0D-04, -1.7D+00, 5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.323525 10 O s 110 -0.277516 8 N pz
139 -0.220768 10 O py 126 -0.206919 9 O s
123 0.189156 9 O px 137 0.161412 10 O s
138 0.150686 10 O px
Vector 34 Occ=2.000000D+00 E=-4.645976D-01
MO Center= 4.5D-02, -5.1D-01, 7.9D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.190450 13 O s 126 0.187873 9 O s
168 0.188712 12 N px 108 0.181226 8 N px
141 -0.170759 10 O s 81 -0.165390 6 C s
78 -0.164335 6 C px 183 -0.163970 13 O px
219 -0.155842 19 H s
Vector 35 Occ=2.000000D+00 E=-4.497541D-01
MO Center= -3.8D-01, 1.6D+00, 6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.254597 12 N px 201 -0.238462 14 O s
199 -0.232068 14 O py 186 0.227747 13 O s
183 -0.218856 13 O px 21 0.166370 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375529D-01
MO Center= 1.3D-01, -1.1D+00, -8.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.240956 8 N px 78 0.225590 6 C px
93 -0.214741 7 C px 125 -0.192560 9 O pz
153 0.187430 11 O px 19 -0.167796 2 C py
140 -0.165577 10 O pz 64 -0.158039 5 C py
63 -0.153198 5 C px
Vector 37 Occ=2.000000D+00 E=-4.028301D-01
MO Center= 6.6D-01, 5.7D-02, -1.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.253984 5 C pz 155 0.253444 11 O pz
5 0.193997 1 C pz 20 0.171596 2 C pz
159 0.164034 11 O pz 80 0.157757 6 C pz
50 0.152857 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.919798D-01
MO Center= 9.4D-01, -1.2D-01, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.235327 6 C py 154 -0.210865 11 O py
4 0.190453 1 C py 49 0.185054 4 C py
64 -0.160915 5 C py 219 -0.159578 19 H s
153 0.156782 11 O px 217 0.156753 18 H s
Vector 39 Occ=2.000000D+00 E=-3.827434D-01
MO Center= -2.5D-01, 9.5D-02, 2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.326054 1 C pz 155 -0.281713 11 O pz
65 -0.218311 5 C pz 159 -0.189560 11 O pz
213 0.170204 16 H s 9 0.163954 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.671365D-01
MO Center= -4.5D-01, 2.2D-03, 1.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345821 2 C px 3 0.325215 1 C px
78 -0.201368 6 C px 7 0.185286 1 C px
93 0.170509 7 C px 51 0.155477 4 C s
Vector 41 Occ=2.000000D+00 E=-3.521894D-01
MO Center= -1.5D+00, -1.5D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355709 1 C py 215 -0.211358 17 H s
8 0.176803 1 C py 211 0.176135 15 H s
216 -0.172775 17 H s 19 -0.159492 2 C py
Vector 42 Occ=2.000000D+00 E=-3.518904D-01
MO Center= 2.2D+00, 2.6D-02, -7.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.369606 11 O py 153 -0.240933 11 O px
158 0.226833 11 O py 156 -0.206600 11 O s
64 -0.200797 5 C py 48 -0.194367 4 C px
157 -0.182296 11 O px 51 -0.179691 4 C s
79 0.164507 6 C py 49 0.157080 4 C py
Vector 43 Occ=2.000000D+00 E=-3.226393D-01
MO Center= 5.5D-01, -4.5D-02, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348593 11 O pz 159 0.252619 11 O pz
95 -0.224870 7 C pz 35 -0.211011 3 C pz
5 0.194266 1 C pz 20 -0.173676 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849233D-01
MO Center= -5.3D-01, 9.1D-02, 4.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.278833 13 O pz 123 0.233244 9 O px
200 -0.219196 14 O pz 140 0.202408 10 O pz
189 0.194421 13 O pz 95 0.186833 7 C pz
35 -0.178520 3 C pz 50 -0.163816 4 C pz
127 0.162641 9 O px 80 0.160423 6 C pz
Vector 45 Occ=2.000000D+00 E=-2.840626D-01
MO Center= -3.0D-01, -1.9D+00, -1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.386902 10 O px 125 0.289869 9 O pz
142 0.262281 10 O px 140 -0.214900 10 O pz
129 0.206990 9 O pz 123 -0.181554 9 O px
35 -0.163701 3 C pz 144 -0.151743 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.800585D-01
MO Center= -6.2D-01, 1.7D+00, 1.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.365097 14 O pz 185 -0.330232 13 O pz
204 0.255229 14 O pz 198 0.249656 14 O px
189 -0.231703 13 O pz 123 0.170234 9 O px
202 0.168365 14 O px 140 0.150112 10 O pz
Vector 47 Occ=2.000000D+00 E=-2.700184D-01
MO Center= -8.0D-01, 1.2D-01, -9.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.325617 9 O py 184 -0.297528 13 O py
199 -0.251457 14 O py 139 0.234404 10 O py
128 0.227658 9 O py 188 -0.206065 13 O py
203 -0.177104 14 O py 143 0.168903 10 O py
36 -0.165644 3 C s
Vector 48 Occ=2.000000D+00 E=-2.598859D-01
MO Center= -6.5D-01, -8.3D-02, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294335 9 O py 139 0.278277 10 O py
199 0.274825 14 O py 184 0.219017 13 O py
128 0.209764 9 O py 198 -0.202725 14 O px
143 0.200562 10 O py 203 0.195653 14 O py
94 0.177929 7 C py 34 0.170984 3 C py
Vector 49 Occ=2.000000D+00 E=-2.452902D-01
MO Center= -7.1D-01, 4.5D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.374401 13 O py 198 0.291449 14 O px
124 0.269130 9 O py 188 0.253342 13 O py
202 0.203405 14 O px 138 -0.185032 10 O px
128 0.182292 9 O py 140 -0.164743 10 O pz
139 -0.154093 10 O py
Vector 50 Occ=2.000000D+00 E=-2.439329D-01
MO Center= -4.4D-01, -2.1D-01, 2.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.292492 13 O py 124 -0.254986 9 O py
198 0.221287 14 O px 138 0.207313 10 O px
188 0.199007 13 O py 139 0.193148 10 O py
80 -0.184009 6 C pz 140 0.177707 10 O pz
128 -0.172572 9 O py 200 -0.151404 14 O pz
Vector 51 Occ=2.000000D+00 E=-2.301031D-01
MO Center= 9.5D-01, -2.3D-02, -7.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.336957 11 O pz 20 0.295700 2 C pz
159 0.266164 11 O pz 65 -0.242083 5 C pz
50 -0.225090 4 C pz 24 0.206868 2 C pz
80 -0.183550 6 C pz 54 -0.176816 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.299695D-01
MO Center= -2.0D-01, 9.2D-01, 2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.324365 12 N pz 185 -0.274595 13 O pz
200 -0.258921 14 O pz 174 0.243942 12 N pz
54 -0.240613 4 C pz 80 0.239028 6 C pz
84 0.238685 6 C pz 50 -0.226758 4 C pz
189 -0.227288 13 O pz 204 -0.218814 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.215789D-01
MO Center= -6.7D-01, -1.2D+00, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -0.299550 8 N pz 108 0.280615 8 N px
114 -0.254257 8 N pz 140 0.236929 10 O pz
125 0.230739 9 O pz 20 0.218222 2 C pz
123 -0.217329 9 O px 170 -0.214738 12 N pz
24 0.205807 2 C pz 138 -0.206599 10 O px
Vector 54 Occ=0.000000D+00 E=-5.668563D-02
MO Center= 3.0D-01, -4.0D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.419537 7 C pz 95 0.397505 7 C pz
54 0.356477 4 C pz 50 0.280588 4 C pz
24 -0.216946 2 C pz 39 -0.199241 3 C pz
65 -0.199439 5 C pz 69 -0.196926 5 C pz
20 -0.193689 2 C pz 84 -0.192924 6 C pz
Vector 55 Occ=0.000000D+00 E=-5.087530D-02
MO Center= 4.7D-01, 5.8D-01, -9.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.371752 5 C pz 65 0.362181 5 C pz
39 -0.353435 3 C pz 35 -0.330812 3 C pz
84 -0.320869 6 C pz 24 0.293212 2 C pz
20 0.277683 2 C pz 170 0.275024 12 N pz
80 -0.247809 6 C pz 174 0.211943 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.116934D-03
MO Center= 3.5D+00, 1.1D+00, -9.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285259 20 H s 156 -0.960621 11 O s
53 -0.567462 4 C py 218 0.478271 18 H s
158 -0.434452 11 O py 66 -0.342909 5 C s
154 -0.305570 11 O py 67 0.287646 5 C px
68 -0.245679 5 C py 38 0.186154 3 C py
Vector 57 Occ=0.000000D+00 E= 2.932707D-02
MO Center= 4.0D-01, -1.0D-02, -1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.828511 8 N s 171 0.780445 12 N s
96 -0.646929 7 C s 218 0.635106 18 H s
220 0.612038 19 H s 66 -0.566067 5 C s
6 0.530754 1 C s 36 -0.526283 3 C s
53 -0.318168 4 C py 51 -0.315439 4 C s
Vector 58 Occ=0.000000D+00 E= 6.806086D-02
MO Center= 5.1D-01, 7.4D-02, -1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.543467 16 H s 69 0.450724 5 C pz
54 -0.431095 4 C pz 84 -0.407747 6 C pz
65 0.355398 5 C pz 39 0.348643 3 C pz
99 0.320133 7 C pz 9 -0.315140 1 C pz
220 -0.307337 19 H s 171 0.300200 12 N s
Vector 59 Occ=0.000000D+00 E= 8.394786D-02
MO Center= 1.9D-03, 4.7D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.030058 18 H s 212 0.908190 15 H s
6 -0.887557 1 C s 111 -0.677866 8 N s
53 -0.557690 4 C py 51 -0.474706 4 C s
171 0.468157 12 N s 220 -0.398266 19 H s
8 -0.366442 1 C py 98 -0.351945 7 C py
Vector 60 Occ=0.000000D+00 E= 9.477039D-02
MO Center= 3.2D-01, -5.7D-01, 7.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.365312 19 H s 6 -1.014155 1 C s
83 0.770366 6 C py 171 -0.722497 12 N s
38 0.638974 3 C py 214 0.610331 16 H s
216 0.559831 17 H s 82 -0.520078 6 C px
218 0.454068 18 H s 81 -0.402808 6 C s
Vector 61 Occ=0.000000D+00 E= 1.047198D-01
MO Center= -1.2D+00, 1.9D-01, 8.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.556426 1 C s 212 -1.129357 15 H s
214 -0.962013 16 H s 111 -0.864086 8 N s
218 0.788091 18 H s 8 0.464143 1 C py
7 -0.407046 1 C px 53 -0.391035 4 C py
171 -0.391050 12 N s 21 -0.382162 2 C s
Vector 62 Occ=0.000000D+00 E= 1.387371D-01
MO Center= -1.7D+00, -2.3D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.509187 17 H s 6 -0.926944 1 C s
8 0.892009 1 C py 171 0.873266 12 N s
96 0.865613 7 C s 36 -0.751671 3 C s
212 -0.642833 15 H s 220 -0.427810 19 H s
82 0.381086 6 C px 51 0.376385 4 C s
Vector 63 Occ=0.000000D+00 E= 1.472491D-01
MO Center= -4.8D-01, 2.8D-01, 5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.080240 4 C s 212 0.942525 15 H s
214 -0.929656 16 H s 218 -0.888754 18 H s
9 0.848604 1 C pz 220 0.789550 19 H s
81 -0.782270 6 C s 96 0.754255 7 C s
111 -0.653547 8 N s 171 0.628765 12 N s
Vector 64 Occ=0.000000D+00 E= 1.498055D-01
MO Center= -8.0D-01, -5.2D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.138917 16 H s 111 1.036716 8 N s
220 -0.959645 19 H s 9 0.909617 1 C pz
81 0.737209 6 C s 216 0.720121 17 H s
83 -0.650929 6 C py 98 0.584432 7 C py
212 0.543829 15 H s 51 -0.507140 4 C s
Vector 65 Occ=0.000000D+00 E= 1.677753D-01
MO Center= 6.6D-01, 4.2D-01, -1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.390117 2 C px 67 1.219564 5 C px
7 1.098867 1 C px 6 0.979849 1 C s
218 0.939697 18 H s 53 -0.804647 4 C py
83 0.770586 6 C py 38 0.761965 3 C py
98 -0.690176 7 C py 222 -0.594059 20 H s
Vector 66 Occ=0.000000D+00 E= 1.700543D-01
MO Center= 1.1D-01, 1.3D-01, -9.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.832842 2 C s 66 1.753858 5 C s
36 -0.915816 3 C s 96 -0.880865 7 C s
7 -0.777271 1 C px 81 -0.683759 6 C s
82 -0.685052 6 C px 52 -0.601408 4 C px
171 0.586793 12 N s 156 -0.515341 11 O s
Vector 67 Occ=0.000000D+00 E= 2.027690D-01
MO Center= -4.8D-01, -1.6D+00, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.054020 8 N py 82 0.938550 6 C px
98 0.878762 7 C py 6 -0.871375 1 C s
111 -0.741436 8 N s 97 0.726029 7 C px
141 0.724128 10 O s 126 0.690191 9 O s
22 -0.658075 2 C px 68 0.648723 5 C py
Vector 68 Occ=0.000000D+00 E= 2.122953D-01
MO Center= -8.8D-01, 1.7D+00, 6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.941800 12 N s 173 0.922980 12 N py
186 -0.808226 13 O s 36 0.775349 3 C s
81 0.745194 6 C s 37 -0.681516 3 C px
66 -0.682335 5 C s 201 -0.665123 14 O s
6 0.645712 1 C s 51 0.586317 4 C s
Vector 69 Occ=0.000000D+00 E= 2.321657D-01
MO Center= 2.1D-01, 1.9D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.012900 5 C s 22 1.647977 2 C px
6 1.569584 1 C s 36 -1.558723 3 C s
7 1.282363 1 C px 83 -1.262649 6 C py
52 -1.196963 4 C px 37 -1.159503 3 C px
21 -1.077830 2 C s 67 -0.935041 5 C px
Vector 70 Occ=0.000000D+00 E= 2.412061D-01
MO Center= 2.2D-01, -3.5D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.886750 7 C s 82 1.322159 6 C px
36 -1.182711 3 C s 97 0.980265 7 C px
81 -0.910560 6 C s 52 -0.820120 4 C px
51 0.803171 4 C s 218 0.783072 18 H s
53 -0.757687 4 C py 216 -0.629746 17 H s
Vector 71 Occ=0.000000D+00 E= 2.619341D-01
MO Center= 1.0D-01, 7.1D-01, 1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.545622 5 C s 96 -1.464846 7 C s
82 -0.973139 6 C px 38 -0.746207 3 C py
201 0.714780 14 O s 172 -0.663136 12 N px
156 -0.648555 11 O s 186 -0.632960 13 O s
23 -0.625909 2 C py 22 -0.606567 2 C px
Vector 72 Occ=0.000000D+00 E= 2.757195D-01
MO Center= -3.0D-01, -1.1D+00, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.791744 3 C s 52 1.073594 4 C px
114 0.919611 8 N pz 126 0.865493 9 O s
66 -0.807524 5 C s 23 -0.796651 2 C py
141 -0.763175 10 O s 112 0.743750 8 N px
96 -0.720903 7 C s 81 -0.712703 6 C s
Vector 73 Occ=0.000000D+00 E= 3.402588D-01
MO Center= 6.0D-01, -4.4D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.623348 6 C s 97 -1.730640 7 C px
23 1.539818 2 C py 51 -1.535856 4 C s
68 1.464351 5 C py 36 -1.229967 3 C s
37 1.027669 3 C px 83 0.807534 6 C py
141 -0.754775 10 O s 113 -0.750616 8 N py
Vector 74 Occ=0.000000D+00 E= 3.717866D-01
MO Center= 1.3D-02, -6.9D-02, -5.9D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.935228 4 C s 22 3.018462 2 C px
81 2.974155 6 C s 66 -2.914497 5 C s
96 -2.915494 7 C s 67 2.852914 5 C px
37 -2.703751 3 C px 36 -2.656301 3 C s
83 2.502139 6 C py 98 -2.445666 7 C py
Vector 75 Occ=0.000000D+00 E= 3.822965D-01
MO Center= -4.6D-02, 1.7D-01, -1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.613006 2 C s 38 2.942588 3 C py
22 2.647194 2 C px 66 -1.979669 5 C s
98 -1.861858 7 C py 37 1.840494 3 C px
52 1.560840 4 C px 23 1.531091 2 C py
172 -1.393934 12 N px 53 -1.355680 4 C py
Vector 76 Occ=0.000000D+00 E= 3.869495D-01
MO Center= 5.7D-01, 1.3D-01, -4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.051950 7 C px 23 2.921564 2 C py
82 -2.927697 6 C px 68 -2.442416 5 C py
52 2.033417 4 C px 53 -1.809588 4 C py
37 1.633392 3 C px 38 1.329036 3 C py
98 1.300786 7 C py 81 1.124350 6 C s
Vector 77 Occ=0.000000D+00 E= 4.377344D-01
MO Center= 3.3D-01, -6.3D-02, -8.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426161 2 C pz 95 0.427938 7 C pz
50 0.417803 4 C pz 23 -0.409682 2 C py
37 -0.408032 3 C px 80 0.380425 6 C pz
35 0.369456 3 C pz 99 -0.365294 7 C pz
65 0.333567 5 C pz 9 -0.320995 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.467376D-01
MO Center= -7.9D-01, 1.5D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.328201 7 C s 36 -1.134131 3 C s
38 -1.006303 3 C py 173 -0.935495 12 N py
37 0.893950 3 C px 113 -0.879094 8 N py
98 -0.823916 7 C py 97 -0.765854 7 C px
8 -0.614101 1 C py 51 -0.568085 4 C s
Vector 79 Occ=0.000000D+00 E= 4.491216D-01
MO Center= 3.0D-01, 2.0D-02, -1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.158183 2 C s 98 -0.751358 7 C py
22 0.729566 2 C px 96 0.726212 7 C s
36 0.581032 3 C s 66 0.581836 5 C s
38 0.563584 3 C py 113 -0.523647 8 N py
92 -0.511772 7 C s 173 0.480939 12 N py
Vector 80 Occ=0.000000D+00 E= 4.748003D-01
MO Center= 8.4D-01, 7.3D-03, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.252721 5 C px 81 1.530244 6 C s
51 1.457410 4 C s 36 -1.410727 3 C s
156 -1.119644 11 O s 96 -1.013806 7 C s
53 -0.921014 4 C py 83 0.920454 6 C py
82 -0.819432 6 C px 21 0.605370 2 C s
Vector 81 Occ=0.000000D+00 E= 4.862463D-01
MO Center= -2.1D-01, -2.0D-01, -4.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.017346 5 C px 9 0.838838 1 C pz
96 -0.746295 7 C s 51 0.687154 4 C s
53 -0.674647 4 C py 38 0.624616 3 C py
81 0.617022 6 C s 156 -0.475103 11 O s
82 -0.472206 6 C px 98 0.464753 7 C py
Vector 82 Occ=0.000000D+00 E= 4.959510D-01
MO Center= 2.6D-01, -1.6D-01, -7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.850397 7 C py 52 0.640908 4 C px
7 0.489895 1 C px 21 -0.487284 2 C s
37 0.488904 3 C px 96 0.475667 7 C s
38 -0.458151 3 C py 113 0.437006 8 N py
66 0.418754 5 C s 36 0.413881 3 C s
Vector 83 Occ=0.000000D+00 E= 5.110661D-01
MO Center= 4.9D-01, 5.5D-02, -2.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.599369 6 C pz 80 -0.553025 6 C pz
51 0.524481 4 C s 82 -0.424289 6 C px
54 -0.403903 4 C pz 81 0.392242 6 C s
35 0.377192 3 C pz 38 0.374389 3 C py
50 0.359293 4 C pz 52 -0.360538 4 C px
center of mass
--------------
x = 0.03116204 y = -0.00935098 z = -0.04877165
moments of inertia (a.u.)
------------------
3190.106849771663 25.713804589847 24.077271303864
25.713804589847 1914.236660920034 -86.108888571921
24.077271303864 -86.108888571921 4897.154805698744
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.219376 -0.723255 -0.723255 2.665886
1 0 1 0 0.463381 0.306958 0.306958 -0.150534
1 0 0 1 0.012599 2.440913 2.440913 -4.869226
2 2 0 0 -52.003127 -517.266574 -517.266574 982.530022
2 1 1 0 4.580019 5.230736 5.230736 -5.881454
2 1 0 1 -0.470231 6.563712 6.563712 -13.597655
2 0 2 0 -71.491633 -818.034669 -818.034669 1564.577705
2 0 1 1 -0.107643 -21.355883 -21.355883 42.604122
2 0 0 2 -58.826369 -56.845506 -56.845506 54.864643
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.345389 -0.130366 0.062042 -0.000663 0.001494 0.002784
2 C -1.496053 -0.039376 -0.036043 -0.000994 0.000463 0.000414
3 C -0.075186 2.229207 -0.004647 -0.000585 0.000071 -0.000802
4 C 2.567940 2.332247 -0.115780 0.000207 -0.000582 -0.000408
5 C 3.973999 0.092684 -0.138515 -0.000237 -0.001274 -0.000243
6 C 2.682809 -2.218442 -0.060038 0.000095 0.000607 0.000202
7 C 0.043659 -2.231614 -0.104979 0.000397 0.000153 0.000056
8 N -1.068905 -4.814996 -0.237260 0.001300 -0.002452 0.000129
9 O -2.799204 -5.180511 -1.773135 -0.000099 0.000202 -0.000117
10 O -0.121661 -6.437460 1.152674 -0.000773 0.001732 -0.000856
11 O 6.545476 0.026926 -0.220897 -0.000888 0.000211 -0.000884
12 N -1.332311 4.733473 0.193570 -0.002942 -0.001390 0.000842
13 O -3.482979 4.813356 1.107522 0.002144 -0.001011 -0.000549
14 O -0.114497 6.609009 -0.528150 0.001032 0.001899 -0.000158
15 H -5.172789 1.220364 -1.286455 0.000495 -0.000526 -0.000529
16 H -5.035111 0.412421 1.944975 0.000366 -0.000561 -0.001121
17 H -5.033105 -2.022225 -0.421904 0.000197 0.000452 -0.000581
18 H 3.469401 4.191114 -0.150230 0.000026 -0.000196 0.000356
19 H 3.720521 -3.999244 0.030217 -0.000185 0.000032 0.001188
20 H 7.197720 1.761097 -0.196346 0.001107 0.000678 0.000277
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -754.98351621 -2.4D-04 0.00222 0.00052 0.04499 0.16526 158.3
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 1.50946 -0.00040
2 Stretch 1 15 1.10083 -0.00019
3 Stretch 1 16 1.09934 -0.00128
4 Stretch 1 17 1.09557 -0.00034
5 Stretch 2 3 1.41661 -0.00086
6 Stretch 2 7 1.41809 0.00072
7 Stretch 3 4 1.40098 0.00023
8 Stretch 3 12 1.48651 -0.00054
9 Stretch 4 5 1.39939 -0.00022
10 Stretch 4 18 1.09339 -0.00017
11 Stretch 5 6 1.40153 -0.00056
12 Stretch 5 11 1.36191 0.00022
13 Stretch 6 7 1.39680 -0.00012
14 Stretch 6 19 1.09173 -0.00007
15 Stretch 7 8 1.49010 0.00035
16 Stretch 8 9 1.23950 0.00012
17 Stretch 8 10 1.23669 -0.00203
18 Stretch 11 20 0.98053 0.00103
19 Stretch 12 13 1.23731 -0.00222
20 Stretch 12 14 1.24346 0.00210
21 Bend 1 2 3 123.83572 -0.00048
22 Bend 1 2 7 123.27909 0.00077
23 Bend 2 1 15 110.75043 -0.00041
24 Bend 2 1 16 110.76107 0.00028
25 Bend 2 1 17 110.66612 -0.00013
26 Bend 2 3 4 124.22118 0.00012
27 Bend 2 3 12 121.25006 -0.00072
28 Bend 2 7 6 124.74672 -0.00010
29 Bend 2 7 8 121.64884 0.00050
30 Bend 3 2 7 112.86704 -0.00029
31 Bend 3 4 5 119.88282 0.00020
32 Bend 3 4 18 118.11793 -0.00004
33 Bend 3 12 13 118.01295 -0.00092
34 Bend 3 12 14 117.25482 0.00064
35 Bend 4 3 12 114.52254 0.00060
36 Bend 4 5 6 118.65530 -0.00006
37 Bend 4 5 11 123.58462 -0.00020
38 Bend 5 4 18 121.99111 -0.00016
39 Bend 5 6 7 119.42527 0.00011
40 Bend 5 6 19 120.61733 0.00003
41 Bend 5 11 20 109.10942 0.00077
42 Bend 6 5 11 117.75930 0.00025
43 Bend 6 7 8 113.60443 -0.00040
44 Bend 7 6 19 119.95718 -0.00014
45 Bend 7 8 9 117.76432 -0.00003
46 Bend 7 8 10 116.66953 -0.00021
47 Bend 9 8 10 125.52545 0.00025
48 Bend 13 12 14 124.71445 0.00028
49 Bend 15 1 16 106.60907 0.00028
50 Bend 15 1 17 108.04039 -0.00011
51 Bend 16 1 17 109.89724 0.00010
52 Torsion 1 2 3 4 -179.45576 0.00007
53 Torsion 1 2 3 12 1.50205 0.00025
54 Torsion 1 2 7 6 -176.39930 0.00011
55 Torsion 1 2 7 8 3.64449 0.00014
56 Torsion 2 3 4 5 -3.26608 -0.00009
57 Torsion 2 3 4 18 177.75083 0.00005
58 Torsion 2 3 12 13 22.29645 0.00004
59 Torsion 2 3 12 14 -159.16438 -0.00034
60 Torsion 2 7 6 5 -4.97210 -0.00028
61 Torsion 2 7 6 19 175.19665 -0.00030
62 Torsion 2 7 8 9 45.88646 -0.00003
63 Torsion 2 7 8 10 -136.30402 0.00015
64 Torsion 3 2 1 15 47.09400 0.00023
65 Torsion 3 2 1 16 -70.97409 -0.00003
66 Torsion 3 2 1 17 166.88605 -0.00026
67 Torsion 3 2 7 6 2.10314 0.00010
68 Torsion 3 2 7 8 -177.85308 0.00012
69 Torsion 3 4 5 6 0.28728 -0.00010
70 Torsion 3 4 5 11 -179.38312 -0.00004
71 Torsion 4 3 2 7 2.05149 0.00006
72 Torsion 4 3 12 13 -156.83305 0.00020
73 Torsion 4 3 12 14 21.70612 -0.00017
74 Torsion 4 5 6 7 3.56888 0.00026
75 Torsion 4 5 6 19 -176.60102 0.00028
76 Torsion 4 5 11 20 2.06663 0.00011
77 Torsion 5 4 3 12 175.83390 -0.00027
78 Torsion 5 6 7 8 174.98722 -0.00030
79 Torsion 6 5 4 18 179.22978 -0.00023
80 Torsion 6 5 11 20 -177.60652 0.00016
81 Torsion 6 7 8 9 -134.07428 -0.00001
82 Torsion 6 7 8 10 43.73524 0.00017
83 Torsion 7 2 1 15 -134.56726 0.00022
84 Torsion 7 2 1 16 107.36465 -0.00004
85 Torsion 7 2 1 17 -14.77521 -0.00027
86 Torsion 7 2 3 12 -176.99070 0.00024
87 Torsion 7 6 5 11 -176.74142 0.00021
88 Torsion 8 7 6 19 -4.84402 -0.00032
89 Torsion 11 5 4 18 -0.44062 -0.00018
90 Torsion 11 5 6 19 3.08868 0.00023
91 Torsion 12 3 4 18 -3.14919 -0.00013
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 153.9
Time prior to 1st pass: 153.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9832040018 -1.64D+03 3.21D-04 1.62D-03 154.9
d= 0,ls=0.0,diis 2 -754.9836203550 -4.16D-04 8.85D-05 7.00D-05 155.8
d= 0,ls=0.0,diis 3 -754.9835626936 5.77D-05 7.94D-05 6.22D-04 156.8
d= 0,ls=0.0,diis 4 -754.9836227063 -6.00D-05 2.56D-05 5.32D-05 157.7
d= 0,ls=0.0,diis 5 -754.9836272470 -4.54D-06 1.07D-05 9.68D-06 158.6
d= 0,ls=0.0,diis 6 -754.9836284205 -1.17D-06 2.06D-06 2.50D-07 159.6
d= 0,ls=0.0,diis 7 -754.9836284452 -2.48D-08 1.02D-06 4.73D-08 160.5
Total DFT energy = -754.983628445228
One electron energy = -2791.663486345302
Coulomb energy = 1245.475666453417
Exchange-Corr. energy = -95.868239443066
Nuclear repulsion energy = 887.072430889723
Numeric. integr. density = 102.000012180517
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912367D+00
MO Center= -2.3D+00, -7.0D-02, 3.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992560 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136621D+00
MO Center= -6.6D-01, -2.8D+00, -1.4D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351051 8 N s 111 0.242321 8 N s
137 0.233888 10 O s 122 0.231981 9 O s
126 0.193623 9 O s 141 0.190675 10 O s
106 -0.163706 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134511D+00
MO Center= -8.3D-01, 2.7D+00, 1.2D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351296 12 N s 171 0.239608 12 N s
182 0.235306 13 O s 197 0.229906 14 O s
186 0.196996 13 O s 201 0.187383 14 O s
166 -0.163534 12 N s
Vector 17 Occ=2.000000D+00 E=-1.008974D+00
MO Center= 3.2D+00, 1.6D-01, -9.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469276 11 O s 152 0.437482 11 O s
151 -0.201124 11 O s 62 0.159004 5 C s
Vector 18 Occ=2.000000D+00 E=-9.750165D-01
MO Center= -7.0D-01, -2.9D+00, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316909 9 O s 137 -0.314290 10 O s
126 0.300830 9 O s 141 -0.296874 10 O s
110 -0.224453 8 N pz 108 -0.212416 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720846D-01
MO Center= -8.5D-01, 2.8D+00, 1.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.315240 14 O s 182 0.313024 13 O s
201 -0.310631 14 O s 186 0.306647 13 O s
168 -0.263997 12 N px
Vector 20 Occ=2.000000D+00 E=-8.353885D-01
MO Center= 2.9D-01, 1.2D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202708 7 C s 32 0.200895 3 C s
17 0.194113 2 C s
Vector 21 Occ=2.000000D+00 E=-7.652996D-01
MO Center= 7.3D-02, 2.8D-02, -2.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226816 3 C s 92 -0.221794 7 C s
169 -0.168817 12 N py 109 -0.167110 8 N py
Vector 22 Occ=2.000000D+00 E=-7.390421D-01
MO Center= 5.4D-01, -2.3D-02, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225116 5 C s 17 -0.195693 2 C s
47 0.158929 4 C s 77 0.159665 6 C s
66 0.156022 5 C s
Vector 23 Occ=2.000000D+00 E=-6.858582D-01
MO Center= -7.8D-01, -5.1D-02, -6.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206951 1 C s 6 0.201867 1 C s
111 -0.166378 8 N s 109 -0.164144 8 N py
171 -0.164315 12 N s 17 0.161574 2 C s
169 0.158269 12 N py
Vector 24 Occ=2.000000D+00 E=-6.539877D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240788 4 C s 51 0.216520 4 C s
77 -0.214784 6 C s 64 0.208473 5 C py
81 -0.182723 6 C s 171 -0.179608 12 N s
33 0.151088 3 C px
Vector 25 Occ=2.000000D+00 E=-6.272502D-01
MO Center= -5.5D-01, -1.5D-01, -2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247124 1 C s 2 0.229873 1 C s
18 -0.194823 2 C px 94 -0.173734 7 C py
34 0.156548 3 C py
Vector 26 Occ=2.000000D+00 E=-5.777391D-01
MO Center= 1.3D+00, -3.6D-01, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.268610 11 O px 93 0.187883 7 C px
154 0.180635 11 O py 81 0.167983 6 C s
6 0.157591 1 C s 62 -0.158276 5 C s
221 0.153113 20 H s
Vector 27 Occ=2.000000D+00 E=-5.430197D-01
MO Center= -2.5D-01, 7.3D-01, 3.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317286 12 N s 186 -0.266962 13 O s
201 -0.262355 14 O s 167 0.204068 12 N s
111 -0.185753 8 N s 19 -0.183384 2 C py
141 0.177350 10 O s 197 -0.162545 14 O s
182 -0.160105 13 O s 32 -0.157459 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230046D-01
MO Center= 2.9D-01, -6.5D-01, -4.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.260265 10 O s 111 0.243495 8 N s
126 -0.238538 9 O s 186 -0.186570 13 O s
63 -0.178316 5 C px 153 0.161274 11 O px
49 -0.157404 4 C py 107 0.156044 8 N s
109 -0.151707 8 N py
Vector 29 Occ=2.000000D+00 E=-5.022889D-01
MO Center= -8.4D-02, -2.8D-01, -8.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.223644 8 N px 170 -0.178805 12 N pz
33 -0.174277 3 C px 110 -0.166277 8 N pz
125 -0.165709 9 O pz 48 0.162462 4 C px
64 0.160660 5 C py 126 0.153743 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888761D-01
MO Center= -2.8D-01, 3.1D-01, -4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.242374 12 N py 110 0.224761 8 N pz
201 0.202172 14 O s 108 -0.186813 8 N px
170 -0.178574 12 N pz 200 -0.156907 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.832673D-01
MO Center= -1.9D-01, 1.8D+00, 1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.326020 12 N pz 201 0.217170 14 O s
198 0.189583 14 O px 48 0.183961 4 C px
174 0.177422 12 N pz 185 0.169191 13 O pz
169 -0.160150 12 N py 33 -0.153321 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754013D-01
MO Center= -3.4D-01, 8.2D-03, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.221247 12 N pz 109 0.216770 8 N py
126 0.213151 9 O s 19 0.179597 2 C py
94 -0.171523 7 C py 123 -0.171441 9 O px
186 -0.163925 13 O s 49 -0.161921 4 C py
183 0.155253 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677961D-01
MO Center= 1.7D-02, -1.6D+00, 5.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.320509 10 O s 110 -0.275551 8 N pz
139 -0.218284 10 O py 126 -0.201945 9 O s
123 0.187150 9 O px 137 0.159877 10 O s
138 0.152183 10 O px
Vector 34 Occ=2.000000D+00 E=-4.645107D-01
MO Center= 2.8D-02, -5.4D-01, 4.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.189686 9 O s 186 0.190583 13 O s
168 0.189320 12 N px 108 0.183866 8 N px
141 -0.176243 10 O s 78 -0.164450 6 C px
81 -0.163786 6 C s 183 -0.163981 13 O px
219 -0.153924 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498131D-01
MO Center= -3.7D-01, 1.6D+00, 5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.253847 12 N px 201 -0.237075 14 O s
199 -0.229390 14 O py 186 0.226703 13 O s
183 -0.217451 13 O px 21 0.166193 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374566D-01
MO Center= 1.4D-01, -1.1D+00, -8.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.240603 8 N px 78 0.226832 6 C px
93 -0.215286 7 C px 125 -0.192157 9 O pz
153 0.188766 11 O px 19 -0.166538 2 C py
140 -0.165340 10 O pz 64 -0.157460 5 C py
63 -0.154256 5 C px
Vector 37 Occ=2.000000D+00 E=-4.028190D-01
MO Center= 6.6D-01, 5.5D-02, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.254581 5 C pz 155 0.254016 11 O pz
5 0.194053 1 C pz 20 0.171963 2 C pz
159 0.164437 11 O pz 80 0.157481 6 C pz
50 0.152928 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.920825D-01
MO Center= 9.6D-01, -1.2D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.236002 6 C py 154 -0.211578 11 O py
4 0.189097 1 C py 49 0.184446 4 C py
64 -0.160047 5 C py 219 -0.160362 19 H s
153 0.157362 11 O px 217 0.156770 18 H s
Vector 39 Occ=2.000000D+00 E=-3.827479D-01
MO Center= -2.6D-01, 9.3D-02, 3.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.326707 1 C pz 155 -0.281708 11 O pz
65 -0.217863 5 C pz 159 -0.189551 11 O pz
213 0.171358 16 H s 9 0.164314 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.670591D-01
MO Center= -4.3D-01, 5.0D-03, 2.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345192 2 C px 3 0.324526 1 C px
78 -0.200447 6 C px 7 0.184791 1 C px
93 0.169082 7 C px 51 0.156906 4 C s
49 -0.150941 4 C py
Vector 41 Occ=2.000000D+00 E=-3.522445D-01
MO Center= 2.1D+00, -2.3D-03, -7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.352182 11 O py 153 -0.229723 11 O px
64 -0.216027 5 C py 158 0.216198 11 O py
156 -0.200089 11 O s 79 0.193759 6 C py
51 -0.187210 4 C s 49 0.184928 4 C py
157 -0.174509 11 O px 48 -0.162779 4 C px
Vector 42 Occ=2.000000D+00 E=-3.521454D-01
MO Center= -1.5D+00, -1.4D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.362614 1 C py 215 -0.223179 17 H s
216 -0.184465 17 H s 8 0.177477 1 C py
33 0.173816 3 C px 211 0.166112 15 H s
Vector 43 Occ=2.000000D+00 E=-3.227244D-01
MO Center= 5.4D-01, -4.3D-02, 2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348676 11 O pz 159 0.252666 11 O pz
95 -0.224990 7 C pz 35 -0.211536 3 C pz
5 0.195106 1 C pz 20 -0.173611 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849575D-01
MO Center= -4.2D-01, 3.8D-01, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.282948 13 O pz 200 -0.219047 14 O pz
95 0.203430 7 C pz 123 0.200732 9 O px
35 -0.197109 3 C pz 189 0.196952 13 O pz
50 -0.180880 4 C pz 80 0.174021 6 C pz
183 0.167605 13 O px 140 0.166500 10 O pz
Vector 45 Occ=2.000000D+00 E=-2.840003D-01
MO Center= -4.0D-01, -2.0D+00, -3.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.378674 10 O px 125 0.302535 9 O pz
142 0.256498 10 O px 140 -0.240359 10 O pz
129 0.215467 9 O pz 123 -0.202721 9 O px
144 -0.169385 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.801540D-01
MO Center= -6.3D-01, 1.5D+00, -5.4D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.356902 14 O pz 185 0.325791 13 O pz
204 -0.249522 14 O pz 198 -0.246433 14 O px
189 0.228480 13 O pz 123 -0.180428 9 O px
202 -0.166094 14 O px 140 -0.162350 10 O pz
Vector 47 Occ=2.000000D+00 E=-2.700798D-01
MO Center= -8.0D-01, 1.4D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.324925 9 O py 184 -0.298397 13 O py
199 -0.253599 14 O py 139 0.232932 10 O py
128 0.227168 9 O py 188 -0.206705 13 O py
203 -0.178675 14 O py 143 0.167744 10 O py
36 -0.164363 3 C s
Vector 48 Occ=2.000000D+00 E=-2.598961D-01
MO Center= -6.4D-01, -1.2D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.291744 9 O py 139 0.281732 10 O py
199 0.274517 14 O py 184 0.216024 13 O py
128 0.208152 9 O py 143 0.202751 10 O py
198 -0.201708 14 O px 203 0.195487 14 O py
94 0.178998 7 C py 34 0.170757 3 C py
Vector 49 Occ=2.000000D+00 E=-2.452246D-01
MO Center= -7.8D-01, 9.5D-01, 7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.404566 13 O py 198 0.310477 14 O px
188 0.273937 13 O py 124 0.243867 9 O py
202 0.216227 14 O px 128 0.165296 9 O py
138 -0.163994 10 O px
Vector 50 Occ=2.000000D+00 E=-2.437687D-01
MO Center= -3.8D-01, -7.3D-01, -3.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.283376 9 O py 184 -0.249585 13 O py
138 -0.228869 10 O px 139 -0.207355 10 O py
80 0.192971 6 C pz 128 0.191857 9 O py
140 -0.192744 10 O pz 198 -0.189651 14 O px
188 -0.169981 13 O py 125 -0.157637 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.301656D-01
MO Center= 9.6D-01, -2.1D-02, -6.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.337582 11 O pz 20 0.295644 2 C pz
159 0.266636 11 O pz 65 -0.242438 5 C pz
50 -0.224830 4 C pz 24 0.207038 2 C pz
80 -0.185055 6 C pz 54 -0.176636 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.299866D-01
MO Center= -2.0D-01, 8.5D-01, 1.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319973 12 N pz 185 -0.270821 13 O pz
200 -0.255319 14 O pz 54 -0.240537 4 C pz
174 0.240821 12 N pz 80 0.238999 6 C pz
84 0.237995 6 C pz 50 -0.226937 4 C pz
189 -0.224034 13 O pz 204 -0.215815 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.215650D-01
MO Center= -6.8D-01, -1.2D+00, -5.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -0.299652 8 N pz 108 0.273622 8 N px
114 -0.253999 8 N pz 140 0.236629 10 O pz
125 0.230811 9 O pz 170 -0.222035 12 N pz
20 0.219489 2 C pz 123 -0.211719 9 O px
24 0.206824 2 C pz 138 -0.201362 10 O px
Vector 54 Occ=0.000000D+00 E=-5.661673D-02
MO Center= 3.1D-01, -4.0D-01, -6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.419082 7 C pz 95 0.396960 7 C pz
54 0.358345 4 C pz 50 0.282138 4 C pz
24 -0.217675 2 C pz 65 -0.202997 5 C pz
69 -0.200264 5 C pz 39 -0.198533 3 C pz
20 -0.194062 2 C pz 84 -0.191972 6 C pz
Vector 55 Occ=0.000000D+00 E=-5.109494D-02
MO Center= 4.7D-01, 5.9D-01, 1.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.370305 5 C pz 65 0.360907 5 C pz
39 -0.355092 3 C pz 35 -0.332622 3 C pz
84 -0.321783 6 C pz 24 0.292951 2 C pz
20 0.277498 2 C pz 170 0.274602 12 N pz
80 -0.248514 6 C pz 174 0.211296 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.458829D-03
MO Center= 3.5D+00, 1.1D+00, -8.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.286948 20 H s 156 -0.961381 11 O s
53 -0.568988 4 C py 218 0.479527 18 H s
158 -0.434627 11 O py 66 -0.346436 5 C s
154 -0.305446 11 O py 67 0.287864 5 C px
68 -0.248007 5 C py 38 0.186671 3 C py
Vector 57 Occ=0.000000D+00 E= 2.847291D-02
MO Center= 3.9D-01, -8.2D-03, -2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.825373 8 N s 171 0.783805 12 N s
96 -0.642134 7 C s 218 0.628902 18 H s
220 0.605732 19 H s 66 -0.559474 5 C s
6 0.528762 1 C s 36 -0.528379 3 C s
51 -0.314009 4 C s 53 -0.313227 4 C py
Vector 58 Occ=0.000000D+00 E= 6.843298D-02
MO Center= 5.0D-01, 6.8D-02, 1.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.556725 16 H s 69 0.451351 5 C pz
54 -0.431406 4 C pz 84 -0.415743 6 C pz
65 0.356195 5 C pz 39 0.351759 3 C pz
99 0.325647 7 C pz 9 -0.319275 1 C pz
50 -0.279709 4 C pz 80 -0.280823 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.334074D-02
MO Center= 5.3D-02, 4.3D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.009091 18 H s 212 0.879091 15 H s
6 -0.833172 1 C s 111 -0.688497 8 N s
53 -0.540566 4 C py 171 0.507973 12 N s
51 -0.472626 4 C s 220 -0.443637 19 H s
8 -0.362062 1 C py 81 0.355564 6 C s
Vector 60 Occ=0.000000D+00 E= 9.414268D-02
MO Center= 3.2D-01, -5.2D-01, 5.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.354116 19 H s 6 -1.027742 1 C s
83 0.763705 6 C py 171 -0.714368 12 N s
38 0.643972 3 C py 214 0.594065 16 H s
216 0.552835 17 H s 82 -0.530737 6 C px
218 0.505949 18 H s 37 -0.399942 3 C px
Vector 61 Occ=0.000000D+00 E= 1.043847D-01
MO Center= -1.2D+00, 1.9D-01, 1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.568038 1 C s 212 -1.131200 15 H s
214 -0.976051 16 H s 111 -0.857900 8 N s
218 0.774894 18 H s 8 0.468335 1 C py
7 -0.405233 1 C px 21 -0.386031 2 C s
53 -0.383802 4 C py 171 -0.382102 12 N s
Vector 62 Occ=0.000000D+00 E= 1.385162D-01
MO Center= -1.7D+00, -1.9D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.496406 17 H s 6 -0.937442 1 C s
96 0.897679 7 C s 171 0.884100 12 N s
8 0.877055 1 C py 36 -0.774644 3 C s
212 -0.623252 15 H s 51 0.429258 4 C s
82 0.379471 6 C px 220 -0.379210 19 H s
Vector 63 Occ=0.000000D+00 E= 1.470220D-01
MO Center= -3.3D-01, 2.4D-01, 2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.097437 4 C s 212 0.930410 15 H s
218 -0.923415 18 H s 214 -0.859377 16 H s
220 0.853098 19 H s 81 -0.816136 6 C s
9 0.794866 1 C pz 96 0.738193 7 C s
111 -0.700374 8 N s 171 0.629258 12 N s
Vector 64 Occ=0.000000D+00 E= 1.493592D-01
MO Center= -9.6D-01, -4.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.190851 16 H s 111 -0.983904 8 N s
9 -0.959860 1 C pz 220 0.927736 19 H s
216 -0.743219 17 H s 81 -0.683778 6 C s
83 0.631120 6 C py 212 -0.597236 15 H s
98 -0.565126 7 C py 51 0.445965 4 C s
Vector 65 Occ=0.000000D+00 E= 1.676489D-01
MO Center= 6.1D-01, 3.9D-01, -9.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.386372 2 C px 67 1.212169 5 C px
7 1.115175 1 C px 6 0.975704 1 C s
218 0.918150 18 H s 53 -0.797812 4 C py
83 0.772893 6 C py 38 0.743574 3 C py
98 -0.681763 7 C py 222 -0.591935 20 H s
Vector 66 Occ=0.000000D+00 E= 1.696343D-01
MO Center= 1.7D-01, 1.2D-01, -1.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.825495 2 C s 66 1.757090 5 C s
36 -0.932593 3 C s 96 -0.875927 7 C s
7 -0.751510 1 C px 82 -0.688162 6 C px
81 -0.682263 6 C s 52 -0.604140 4 C px
171 0.590610 12 N s 156 -0.530838 11 O s
Vector 67 Occ=0.000000D+00 E= 2.026687D-01
MO Center= -4.8D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.053863 8 N py 82 0.932001 6 C px
98 0.868366 7 C py 6 -0.861928 1 C s
111 -0.747837 8 N s 141 0.731941 10 O s
97 0.721736 7 C px 126 0.681656 9 O s
22 -0.659221 2 C px 68 0.657058 5 C py
Vector 68 Occ=0.000000D+00 E= 2.123036D-01
MO Center= -9.0D-01, 1.7D+00, 5.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.953418 12 N s 173 0.912047 12 N py
186 -0.816233 13 O s 36 0.765880 3 C s
81 0.731578 6 C s 37 -0.679116 3 C px
6 0.653662 1 C s 66 -0.654780 5 C s
201 -0.655063 14 O s 51 0.593910 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318617D-01
MO Center= 2.1D-01, 1.9D-01, -3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.998673 5 C s 22 1.634028 2 C px
36 -1.574516 3 C s 6 1.559926 1 C s
7 1.271082 1 C px 83 -1.261199 6 C py
52 -1.204849 4 C px 37 -1.162845 3 C px
21 -1.068785 2 C s 67 -0.924676 5 C px
Vector 70 Occ=0.000000D+00 E= 2.412589D-01
MO Center= 2.2D-01, -4.0D-01, -2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.912499 7 C s 82 1.346952 6 C px
36 -1.142503 3 C s 97 0.989777 7 C px
81 -0.903185 6 C s 218 0.786589 18 H s
51 0.781971 4 C s 52 -0.780989 4 C px
53 -0.776269 4 C py 66 -0.652402 5 C s
Vector 71 Occ=0.000000D+00 E= 2.619329D-01
MO Center= 1.3D-01, 7.5D-01, 7.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.554494 5 C s 96 -1.395320 7 C s
82 -0.953237 6 C px 38 -0.744857 3 C py
201 0.735014 14 O s 156 -0.663865 11 O s
172 -0.654302 12 N px 22 -0.619130 2 C px
186 -0.614757 13 O s 98 0.607038 7 C py
Vector 72 Occ=0.000000D+00 E= 2.749779D-01
MO Center= -3.4D-01, -1.1D+00, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.806022 3 C s 52 1.070989 4 C px
114 0.900481 8 N pz 126 0.870539 9 O s
23 -0.812481 2 C py 96 -0.797923 7 C s
112 0.761368 8 N px 66 -0.752129 5 C s
141 -0.735628 10 O s 81 -0.689966 6 C s
Vector 73 Occ=0.000000D+00 E= 3.399165D-01
MO Center= 6.1D-01, -4.3D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.640116 6 C s 97 -1.730302 7 C px
23 1.528437 2 C py 51 -1.528772 4 C s
68 1.473286 5 C py 36 -1.217556 3 C s
37 1.014619 3 C px 83 0.819592 6 C py
113 -0.746984 8 N py 141 -0.747778 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717756D-01
MO Center= -1.1D-03, -5.7D-02, -7.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.945970 4 C s 22 3.008052 2 C px
81 2.985948 6 C s 66 -2.911253 5 C s
96 -2.924142 7 C s 67 2.860556 5 C px
37 -2.672003 3 C px 36 -2.654603 3 C s
83 2.473295 6 C py 98 -2.411460 7 C py
Vector 75 Occ=0.000000D+00 E= 3.819404D-01
MO Center= -3.3D-02, 1.6D-01, -1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.587400 2 C s 38 2.975563 3 C py
22 2.645323 2 C px 66 -1.991084 5 C s
37 1.867648 3 C px 98 -1.825075 7 C py
23 1.605510 2 C py 52 1.604070 4 C px
53 -1.405796 4 C py 172 -1.394394 12 N px
Vector 76 Occ=0.000000D+00 E= 3.867028D-01
MO Center= 5.6D-01, 1.4D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.035571 7 C px 23 2.902996 2 C py
82 -2.907690 6 C px 68 -2.432452 5 C py
52 2.022453 4 C px 53 -1.729036 4 C py
37 1.627088 3 C px 98 1.403420 7 C py
38 1.218337 3 C py 83 -1.183332 6 C py
Vector 77 Occ=0.000000D+00 E= 4.376741D-01
MO Center= 3.2D-01, -6.8D-02, -6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425245 2 C pz 95 0.427199 7 C pz
23 -0.417182 2 C py 37 -0.419204 3 C px
50 0.416372 4 C pz 80 0.379326 6 C pz
35 0.368148 3 C pz 99 -0.365699 7 C pz
65 0.332989 5 C pz 9 -0.320197 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.467406D-01
MO Center= -7.8D-01, 2.0D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.296034 7 C s 36 -1.153028 3 C s
38 -1.011335 3 C py 173 -0.944812 12 N py
37 0.892952 3 C px 113 -0.866354 8 N py
98 -0.796925 7 C py 97 -0.780644 7 C px
8 -0.617647 1 C py 23 0.566385 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490959D-01
MO Center= 3.0D-01, -1.4D-02, -3.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.155092 2 C s 98 -0.766419 7 C py
96 0.738771 7 C s 22 0.734280 2 C px
66 0.575127 5 C s 36 0.549536 3 C s
38 0.544876 3 C py 113 -0.538279 8 N py
92 -0.518634 7 C s 32 -0.470389 3 C s
Vector 80 Occ=0.000000D+00 E= 4.749805D-01
MO Center= 8.5D-01, -6.0D-03, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.269674 5 C px 81 1.535004 6 C s
51 1.479697 4 C s 36 -1.408100 3 C s
156 -1.125219 11 O s 96 -1.036737 7 C s
53 -0.940457 4 C py 83 0.924943 6 C py
82 -0.828644 6 C px 21 0.608217 2 C s
Vector 81 Occ=0.000000D+00 E= 4.859607D-01
MO Center= -2.1D-01, -2.0D-01, -4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.004067 5 C px 9 0.839986 1 C pz
96 -0.742391 7 C s 51 0.678052 4 C s
53 -0.672127 4 C py 38 0.621525 3 C py
81 0.605453 6 C s 82 -0.475531 6 C px
156 -0.469776 11 O s 98 0.465473 7 C py
Vector 82 Occ=0.000000D+00 E= 4.957774D-01
MO Center= 2.5D-01, -1.5D-01, -7.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.850586 7 C py 52 0.642477 4 C px
7 0.496531 1 C px 21 -0.496745 2 C s
37 0.480196 3 C px 96 0.481632 7 C s
38 -0.459498 3 C py 113 0.437221 8 N py
36 0.416851 3 C s 66 0.407178 5 C s
Vector 83 Occ=0.000000D+00 E= 5.109464D-01
MO Center= 5.1D-01, 5.0D-02, -2.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.606236 6 C pz 80 -0.555742 6 C pz
51 0.507751 4 C s 54 -0.406229 4 C pz
82 -0.405981 6 C px 81 0.380745 6 C s
35 0.377519 3 C pz 38 0.367436 3 C py
52 -0.364860 4 C px 50 0.360035 4 C pz
center of mass
--------------
x = 0.03073385 y = -0.00883415 z = -0.05035691
moments of inertia (a.u.)
------------------
3192.584564163386 26.639824564607 21.513625877336
26.639824564607 1915.471458419391 -81.746226573108
21.513625877336 -81.746226573108 4904.652104176413
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222016 -0.701498 -0.701498 2.625012
1 0 1 0 0.470045 0.286720 0.286720 -0.103395
1 0 0 1 0.017804 2.517391 2.517391 -5.016978
2 2 0 0 -52.065505 -518.069576 -518.069576 984.073647
2 1 1 0 4.605148 5.470423 5.470423 -6.335698
2 1 0 1 -0.457994 5.938406 5.938406 -12.334806
2 0 2 0 -71.491379 -819.138394 -819.138394 1566.785408
2 0 1 1 0.009497 -20.286928 -20.286928 40.583353
2 0 0 2 -58.801384 -56.368146 -56.368146 53.934909
Line search:
step= 1.00 grad=-1.6D-04 hess= 4.7D-05 energy= -754.983628 mode=downhill
new step= 1.68 predicted energy= -754.983651
--------
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 C 6.0000 -2.29858002 -0.07115739 0.03796070
2 C 6.0000 -0.78989964 -0.02195888 -0.01712046
3 C 6.0000 -0.03925089 1.17996330 0.00468189
4 C 6.0000 1.36022395 1.23748437 -0.04593076
5 C 6.0000 2.10440505 0.05093134 -0.06618544
6 C 6.0000 1.42210441 -1.17350016 -0.05075923
7 C 6.0000 0.02547442 -1.18079125 -0.06138667
8 N 7.0000 -0.56880892 -2.54942100 -0.12298409
9 O 8.0000 -1.49918288 -2.74231234 -0.91867679
10 O 8.0000 -0.05322668 -3.41324422 0.59969024
11 O 8.0000 3.46548444 0.01184865 -0.10152695
12 N 7.0000 -0.70668977 2.50958667 0.09150656
13 O 8.0000 -1.84721305 2.56566135 0.57127842
14 O 8.0000 -0.06004934 3.48986713 -0.30945960
15 H 1.0000 -2.74030719 0.64140856 -0.67651698
16 H 1.0000 -2.65787355 0.21741544 1.03802567
17 H 1.0000 -2.66453326 -1.07334167 -0.21448844
18 H 1.0000 1.83405651 2.22289094 -0.06348957
19 H 1.0000 1.97222829 -2.11703035 -0.03011019
20 H 1.0000 3.80743421 0.92885246 -0.07905537
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 886.8331707059
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6000318722 -0.0722864902 -5.1173305025
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 160.7
Time prior to 1st pass: 160.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9834530393 -1.64D+03 2.19D-04 7.55D-04 161.5
d= 0,ls=0.0,diis 2 -754.9836470274 -1.94D-04 5.63D-05 3.10D-05 162.5
d= 0,ls=0.0,diis 3 -754.9836244141 2.26D-05 5.20D-05 2.48D-04 163.4
d= 0,ls=0.0,diis 4 -754.9836475432 -2.31D-05 1.75D-05 2.81D-05 164.4
d= 0,ls=0.0,diis 5 -754.9836500953 -2.55D-06 6.79D-06 3.84D-06 165.3
d= 0,ls=0.0,diis 6 -754.9836505488 -4.54D-07 1.55D-06 1.44D-07 166.2
Total DFT energy = -754.983650548840
One electron energy = -2791.188439825685
Coulomb energy = 1245.237392046181
Exchange-Corr. energy = -95.865773475265
Nuclear repulsion energy = 886.833170705929
Numeric. integr. density = 102.000012490861
Total iterative time = 5.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912438D+00
MO Center= -2.3D+00, -7.1D-02, 3.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992560 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136214D+00
MO Center= -6.7D-01, -2.8D+00, -1.4D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350924 8 N s 111 0.242042 8 N s
122 0.232736 9 O s 137 0.233253 10 O s
126 0.194173 9 O s 141 0.190116 10 O s
106 -0.163609 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134703D+00
MO Center= -8.3D-01, 2.7D+00, 1.1D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351219 12 N s 171 0.239172 12 N s
182 0.234034 13 O s 197 0.231300 14 O s
186 0.195946 13 O s 201 0.188468 14 O s
166 -0.163490 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009181D+00
MO Center= 3.2D+00, 1.6D-01, -9.1D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469046 11 O s 152 0.437491 11 O s
151 -0.201111 11 O s 62 0.158895 5 C s
Vector 18 Occ=2.000000D+00 E=-9.746146D-01
MO Center= -7.0D-01, -2.9D+00, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316424 9 O s 137 -0.314898 10 O s
126 0.300525 9 O s 141 -0.297431 10 O s
110 -0.222472 8 N pz 108 -0.213972 8 N px
Vector 19 Occ=2.000000D+00 E=-9.722821D-01
MO Center= -8.5D-01, 2.8D+00, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314193 13 O s 197 -0.314115 14 O s
201 -0.309474 14 O s 186 0.307337 13 O s
168 -0.264512 12 N px
Vector 20 Occ=2.000000D+00 E=-8.352613D-01
MO Center= 2.9D-01, 1.0D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202744 7 C s 32 0.200791 3 C s
17 0.194221 2 C s
Vector 21 Occ=2.000000D+00 E=-7.650329D-01
MO Center= 7.6D-02, 3.0D-02, -2.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226809 3 C s 92 -0.221818 7 C s
169 -0.168716 12 N py 109 -0.166623 8 N py
Vector 22 Occ=2.000000D+00 E=-7.389336D-01
MO Center= 5.4D-01, -2.3D-02, -3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225100 5 C s 17 -0.195977 2 C s
77 0.159860 6 C s 47 0.158692 4 C s
66 0.156127 5 C s
Vector 23 Occ=2.000000D+00 E=-6.855447D-01
MO Center= -7.8D-01, -5.5D-02, -6.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206913 1 C s 6 0.201979 1 C s
111 -0.167009 8 N s 109 -0.164130 8 N py
171 -0.164053 12 N s 17 0.161233 2 C s
169 0.158117 12 N py
Vector 24 Occ=2.000000D+00 E=-6.539394D-01
MO Center= 8.8D-01, 3.0D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240589 4 C s 51 0.216411 4 C s
77 -0.214411 6 C s 64 0.208360 5 C py
81 -0.182325 6 C s 171 -0.180235 12 N s
33 0.151025 3 C px
Vector 25 Occ=2.000000D+00 E=-6.271267D-01
MO Center= -5.5D-01, -1.5D-01, -1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247231 1 C s 2 0.229806 1 C s
18 -0.194764 2 C px 94 -0.173690 7 C py
34 0.156371 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776803D-01
MO Center= 1.2D+00, -3.6D-01, -7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.268317 11 O px 93 0.187934 7 C px
154 0.180426 11 O py 81 0.168209 6 C s
6 0.157874 1 C s 62 -0.158209 5 C s
221 0.152900 20 H s
Vector 27 Occ=2.000000D+00 E=-5.430045D-01
MO Center= -2.5D-01, 7.4D-01, 3.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317301 12 N s 186 -0.267529 13 O s
201 -0.262675 14 O s 167 0.204355 12 N s
111 -0.184941 8 N s 19 -0.182848 2 C py
141 0.176663 10 O s 197 -0.162760 14 O s
182 -0.160486 13 O s 32 -0.157473 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230207D-01
MO Center= 2.9D-01, -6.4D-01, -4.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259980 10 O s 111 0.243131 8 N s
126 -0.237834 9 O s 186 -0.185837 13 O s
63 -0.178139 5 C px 153 0.161314 11 O px
49 -0.157694 4 C py 107 0.155874 8 N s
109 -0.151173 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021534D-01
MO Center= -8.7D-02, -2.5D-01, -9.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.220742 8 N px 170 -0.181270 12 N pz
33 -0.174185 3 C px 110 -0.165587 8 N pz
125 -0.165437 9 O pz 48 0.162289 4 C px
64 0.160182 5 C py 126 0.154642 9 O s
Vector 30 Occ=2.000000D+00 E=-4.887907D-01
MO Center= -2.9D-01, 2.9D-01, -4.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.242908 12 N py 110 0.227078 8 N pz
201 0.199039 14 O s 108 -0.187118 8 N px
170 -0.177831 12 N pz 200 -0.157779 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831794D-01
MO Center= -1.8D-01, 1.8D+00, 6.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.324572 12 N pz 201 0.218584 14 O s
198 0.190943 14 O px 48 0.185085 4 C px
174 0.176499 12 N pz 185 0.168079 13 O pz
169 -0.159860 12 N py 33 -0.154688 3 C px
Vector 32 Occ=2.000000D+00 E=-4.753509D-01
MO Center= -3.5D-01, 7.6D-03, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.221360 12 N pz 109 0.215851 8 N py
126 0.214284 9 O s 19 0.179149 2 C py
123 -0.173679 9 O px 94 -0.170953 7 C py
186 -0.163435 13 O s 49 -0.161833 4 C py
183 0.154753 13 O px
Vector 33 Occ=2.000000D+00 E=-4.676595D-01
MO Center= 2.7D-02, -1.6D+00, 6.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.318078 10 O s 110 -0.274222 8 N pz
139 -0.216403 10 O py 126 -0.198388 9 O s
123 0.185671 9 O px 137 0.158650 10 O s
138 0.153054 10 O px
Vector 34 Occ=2.000000D+00 E=-4.644488D-01
MO Center= 1.6D-02, -5.6D-01, 1.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.191159 9 O s 186 0.190509 13 O s
168 0.189500 12 N px 108 0.185635 8 N px
141 -0.180432 10 O s 78 -0.164631 6 C px
183 -0.163845 13 O px 81 -0.162525 6 C s
219 -0.152502 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498547D-01
MO Center= -3.7D-01, 1.5D+00, 4.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.253356 12 N px 201 -0.236021 14 O s
199 -0.227492 14 O py 186 0.226074 13 O s
183 -0.216529 13 O px 21 0.166031 2 C s
Vector 36 Occ=2.000000D+00 E=-4.373880D-01
MO Center= 1.4D-01, -1.1D+00, -8.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.240372 8 N px 78 0.227661 6 C px
93 -0.215637 7 C px 125 -0.191861 9 O pz
153 0.189661 11 O px 19 -0.165664 2 C py
140 -0.165145 10 O pz 64 -0.157013 5 C py
63 -0.154950 5 C px
Vector 37 Occ=2.000000D+00 E=-4.028111D-01
MO Center= 6.6D-01, 5.3D-02, -1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.254911 5 C pz 155 0.254374 11 O pz
5 0.193975 1 C pz 20 0.172152 2 C pz
159 0.164691 11 O pz 80 0.157348 6 C pz
50 0.152954 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.921531D-01
MO Center= 9.8D-01, -1.3D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.236413 6 C py 154 -0.212000 11 O py
4 0.188117 1 C py 49 0.184029 4 C py
219 -0.160870 19 H s 64 -0.159389 5 C py
153 0.157739 11 O px 217 0.156784 18 H s
Vector 39 Occ=2.000000D+00 E=-3.827424D-01
MO Center= -2.6D-01, 9.2D-02, 3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.327158 1 C pz 155 -0.281684 11 O pz
65 -0.217501 5 C pz 159 -0.189533 11 O pz
213 0.172145 16 H s 9 0.164560 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.670016D-01
MO Center= -4.2D-01, 6.8D-03, 3.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344671 2 C px 3 0.323960 1 C px
78 -0.199782 6 C px 7 0.184399 1 C px
93 0.168015 7 C px 51 0.157997 4 C s
49 -0.152446 4 C py
Vector 41 Occ=2.000000D+00 E=-3.524799D-01
MO Center= 2.2D+00, 1.7D-02, -6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.363800 11 O py 153 -0.237263 11 O px
158 0.223096 11 O py 64 -0.210541 5 C py
156 -0.204922 11 O s 48 -0.183051 4 C px
51 -0.183104 4 C s 79 0.181207 6 C py
157 -0.179699 11 O px 49 0.171545 4 C py
Vector 42 Occ=2.000000D+00 E=-3.521142D-01
MO Center= -1.6D+00, -1.6D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.363939 1 C py 215 -0.219688 17 H s
8 0.179898 1 C py 216 -0.180098 17 H s
211 0.173559 15 H s 33 0.157734 3 C px
19 -0.155299 2 C py
Vector 43 Occ=2.000000D+00 E=-3.227740D-01
MO Center= 5.4D-01, -4.2D-02, 2.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348717 11 O pz 159 0.252687 11 O pz
95 -0.225003 7 C pz 35 -0.211899 3 C pz
5 0.195661 1 C pz 20 -0.173537 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849928D-01
MO Center= -3.7D-01, 4.9D-01, 4.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.282189 13 O pz 200 -0.216766 14 O pz
95 0.210909 7 C pz 35 -0.205517 3 C pz
189 0.196232 13 O pz 50 -0.188660 4 C pz
123 0.181844 9 O px 80 0.180161 6 C pz
183 0.172000 13 O px 204 -0.152107 14 O pz
Vector 45 Occ=2.000000D+00 E=-2.839433D-01
MO Center= -4.5D-01, -2.0D+00, -4.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.369910 10 O px 125 0.305696 9 O pz
140 -0.250532 10 O pz 142 0.250454 10 O px
129 0.217457 9 O pz 123 -0.209506 9 O px
144 -0.176374 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802108D-01
MO Center= -6.4D-01, 1.4D+00, -1.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.350304 14 O pz 185 0.321814 13 O pz
204 -0.244931 14 O pz 198 -0.243497 14 O px
189 0.225612 13 O pz 123 -0.188024 9 O px
140 -0.171872 10 O pz 202 -0.164043 14 O px
Vector 47 Occ=2.000000D+00 E=-2.701165D-01
MO Center= -8.0D-01, 1.5D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.324360 9 O py 184 -0.298856 13 O py
199 -0.255212 14 O py 139 0.231763 10 O py
128 0.226766 9 O py 188 -0.207057 13 O py
203 -0.179855 14 O py 143 0.166837 10 O py
36 -0.163526 3 C s
Vector 48 Occ=2.000000D+00 E=-2.599006D-01
MO Center= -6.4D-01, -1.5D-01, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.290072 9 O py 139 0.284162 10 O py
199 0.274243 14 O py 184 0.213519 13 O py
128 0.207123 9 O py 143 0.204296 10 O py
198 -0.201104 14 O px 203 0.195317 14 O py
94 0.179752 7 C py 34 0.170512 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451900D-01
MO Center= -8.2D-01, 1.2D+00, 8.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.420668 13 O py 198 0.319939 14 O px
188 0.284962 13 O py 124 0.227366 9 O py
202 0.222561 14 O px 128 0.154196 9 O py
138 -0.150087 10 O px
Vector 50 Occ=2.000000D+00 E=-2.436318D-01
MO Center= -3.6D-01, -1.0D+00, -2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.299430 9 O py 138 -0.241094 10 O px
184 -0.222146 13 O py 139 -0.214552 10 O py
128 0.202780 9 O py 140 -0.200566 10 O pz
80 0.196849 6 C pz 198 -0.169699 14 O px
142 -0.165454 10 O px 125 -0.162205 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.302045D-01
MO Center= 9.6D-01, -1.9D-02, -6.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.337948 11 O pz 20 0.295600 2 C pz
159 0.266915 11 O pz 65 -0.242654 5 C pz
50 -0.224620 4 C pz 24 0.207142 2 C pz
80 -0.186048 6 C pz 54 -0.176491 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.300019D-01
MO Center= -2.0D-01, 8.0D-01, 1.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.316925 12 N pz 185 -0.268242 13 O pz
200 -0.252801 14 O pz 54 -0.240428 4 C pz
80 0.238901 6 C pz 84 0.237450 6 C pz
174 0.238630 12 N pz 50 -0.227012 4 C pz
189 -0.221819 13 O pz 204 -0.213715 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.215473D-01
MO Center= -6.8D-01, -1.1D+00, -5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.299626 8 N pz 108 -0.268868 8 N px
114 0.253751 8 N pz 140 -0.236350 10 O pz
125 -0.230787 9 O pz 170 0.226829 12 N pz
20 -0.220260 2 C pz 24 -0.207422 2 C pz
123 0.207915 9 O px 138 0.197790 10 O px
Vector 54 Occ=0.000000D+00 E=-5.658055D-02
MO Center= 3.2D-01, -4.0D-01, -6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418680 7 C pz 95 0.396530 7 C pz
54 0.359517 4 C pz 50 0.283123 4 C pz
24 -0.217675 2 C pz 65 -0.204776 5 C pz
69 -0.201845 5 C pz 39 -0.198581 3 C pz
20 -0.193846 2 C pz 84 -0.191736 6 C pz
Vector 55 Occ=0.000000D+00 E=-5.125789D-02
MO Center= 4.6D-01, 5.9D-01, 7.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.369572 5 C pz 65 0.360343 5 C pz
39 -0.355783 3 C pz 35 -0.333478 3 C pz
84 -0.321996 6 C pz 24 0.293099 2 C pz
20 0.277683 2 C pz 170 0.274043 12 N pz
80 -0.248683 6 C pz 174 0.210625 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.688185D-03
MO Center= 3.5D+00, 1.1D+00, -7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.288078 20 H s 156 -0.961862 11 O s
53 -0.569876 4 C py 218 0.480236 18 H s
158 -0.434739 11 O py 66 -0.348712 5 C s
154 -0.305362 11 O py 67 0.287936 5 C px
68 -0.249559 5 C py 38 0.186905 3 C py
Vector 57 Occ=0.000000D+00 E= 2.790295D-02
MO Center= 3.8D-01, -6.4D-03, -2.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.823022 8 N s 171 0.785851 12 N s
96 -0.638762 7 C s 218 0.624970 18 H s
220 0.601533 19 H s 66 -0.554968 5 C s
6 0.527281 1 C s 36 -0.529773 3 C s
51 -0.313122 4 C s 53 -0.310045 4 C py
Vector 58 Occ=0.000000D+00 E= 6.864675D-02
MO Center= 4.9D-01, 6.5D-02, 1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565182 16 H s 69 0.451764 5 C pz
54 -0.431594 4 C pz 84 -0.420988 6 C pz
65 0.356712 5 C pz 39 0.353776 3 C pz
99 0.329627 7 C pz 9 -0.321949 1 C pz
80 -0.283215 6 C pz 50 -0.279919 4 C pz
Vector 59 Occ=0.000000D+00 E= 8.289512D-02
MO Center= 8.7D-02, 4.0D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.993609 18 H s 212 0.857179 15 H s
6 -0.796051 1 C s 111 -0.695821 8 N s
171 0.535454 12 N s 53 -0.528130 4 C py
220 -0.475287 19 H s 51 -0.470716 4 C s
8 -0.358698 1 C py 81 0.359261 6 C s
Vector 60 Occ=0.000000D+00 E= 9.375885D-02
MO Center= 3.2D-01, -4.9D-01, 3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.345500 19 H s 6 -1.035569 1 C s
83 0.758177 6 C py 171 -0.706795 12 N s
38 0.645887 3 C py 214 0.581625 16 H s
216 0.547501 17 H s 218 0.540044 18 H s
82 -0.537284 6 C px 53 -0.417645 4 C py
Vector 61 Occ=0.000000D+00 E= 1.041592D-01
MO Center= -1.3D+00, 1.8D-01, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.575733 1 C s 212 -1.132421 15 H s
214 -0.985452 16 H s 111 -0.853411 8 N s
218 0.765584 18 H s 8 0.471123 1 C py
7 -0.404007 1 C px 21 -0.388511 2 C s
53 -0.378691 4 C py 52 -0.375630 4 C px
Vector 62 Occ=0.000000D+00 E= 1.383493D-01
MO Center= -1.7D+00, -1.6D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.485782 17 H s 6 -0.943690 1 C s
96 0.918911 7 C s 171 0.890947 12 N s
8 0.865786 1 C py 36 -0.790204 3 C s
212 -0.609509 15 H s 51 0.466094 4 C s
82 0.377514 6 C px 220 -0.344089 19 H s
Vector 63 Occ=0.000000D+00 E= 1.468650D-01
MO Center= -2.3D-01, 1.9D-01, 8.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.107194 4 C s 218 -0.945979 18 H s
212 0.917648 15 H s 220 0.898923 19 H s
81 -0.838779 6 C s 214 -0.804921 16 H s
9 0.752401 1 C pz 111 -0.734240 8 N s
96 0.724314 7 C s 171 0.626879 12 N s
Vector 64 Occ=0.000000D+00 E= 1.490637D-01
MO Center= -1.1D+00, -4.6D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.226596 16 H s 9 -0.995136 1 C pz
111 -0.943547 8 N s 220 0.899475 19 H s
216 -0.754749 17 H s 81 -0.642209 6 C s
212 -0.637308 15 H s 83 0.613838 6 C py
98 -0.549636 7 C py 51 0.397856 4 C s
Vector 65 Occ=0.000000D+00 E= 1.675687D-01
MO Center= 5.7D-01, 3.7D-01, -6.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.382760 2 C px 67 1.206705 5 C px
7 1.125131 1 C px 6 0.971971 1 C s
218 0.903650 18 H s 53 -0.792670 4 C py
83 0.773788 6 C py 38 0.731043 3 C py
98 -0.675577 7 C py 21 -0.595272 2 C s
Vector 66 Occ=0.000000D+00 E= 1.693435D-01
MO Center= 2.1D-01, 1.2D-01, -1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.820352 2 C s 66 1.759187 5 C s
36 -0.943667 3 C s 96 -0.872255 7 C s
7 -0.734646 1 C px 82 -0.690027 6 C px
81 -0.681310 6 C s 52 -0.605665 4 C px
171 0.592645 12 N s 156 -0.540685 11 O s
Vector 67 Occ=0.000000D+00 E= 2.026084D-01
MO Center= -4.8D-01, -1.6D+00, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.053555 8 N py 82 0.927114 6 C px
98 0.861163 7 C py 6 -0.855746 1 C s
111 -0.752079 8 N s 141 0.737043 10 O s
97 0.718461 7 C px 126 0.675815 9 O s
22 -0.659675 2 C px 68 0.662450 5 C py
Vector 68 Occ=0.000000D+00 E= 2.123107D-01
MO Center= -9.1D-01, 1.7D+00, 5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.960234 12 N s 173 0.904987 12 N py
186 -0.821274 13 O s 36 0.759775 3 C s
81 0.722459 6 C s 37 -0.677442 3 C px
6 0.658811 1 C s 201 -0.648230 14 O s
66 -0.636422 5 C s 51 0.598604 4 C s
Vector 69 Occ=0.000000D+00 E= 2.316535D-01
MO Center= 2.1D-01, 1.9D-01, -3.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.988185 5 C s 22 1.624970 2 C px
36 -1.584525 3 C s 6 1.553492 1 C s
7 1.263711 1 C px 83 -1.259698 6 C py
52 -1.209430 4 C px 37 -1.164385 3 C px
21 -1.062359 2 C s 67 -0.918032 5 C px
Vector 70 Occ=0.000000D+00 E= 2.412922D-01
MO Center= 2.2D-01, -4.3D-01, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.929161 7 C s 82 1.363689 6 C px
36 -1.114647 3 C s 97 0.996157 7 C px
81 -0.898175 6 C s 53 -0.788458 4 C py
218 0.788435 18 H s 51 0.767782 4 C s
52 -0.754350 4 C px 66 -0.706543 5 C s
Vector 71 Occ=0.000000D+00 E= 2.619328D-01
MO Center= 1.5D-01, 7.8D-01, 5.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.559001 5 C s 96 -1.344077 7 C s
82 -0.937175 6 C px 201 0.748332 14 O s
38 -0.743072 3 C py 156 -0.674114 11 O s
172 -0.647482 12 N px 22 -0.627256 2 C px
173 -0.620090 12 N py 98 0.616254 7 C py
Vector 72 Occ=0.000000D+00 E= 2.745060D-01
MO Center= -3.6D-01, -1.1D+00, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.814026 3 C s 52 1.067808 4 C px
114 0.886629 8 N pz 126 0.873418 9 O s
96 -0.850897 7 C s 23 -0.822920 2 C py
112 0.772831 8 N px 141 -0.716048 10 O s
66 -0.711354 5 C s 81 -0.674475 6 C s
Vector 73 Occ=0.000000D+00 E= 3.396920D-01
MO Center= 6.1D-01, -4.3D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.650998 6 C s 97 -1.729616 7 C px
23 1.520338 2 C py 51 -1.524757 4 C s
68 1.479716 5 C py 36 -1.208446 3 C s
37 1.005797 3 C px 83 0.827302 6 C py
113 -0.744267 8 N py 141 -0.742928 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717573D-01
MO Center= -1.0D-02, -4.8D-02, -8.1D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.952366 4 C s 22 2.999585 2 C px
81 2.994202 6 C s 96 -2.929426 7 C s
66 -2.907871 5 C s 67 2.865327 5 C px
36 -2.652964 3 C s 37 -2.649523 3 C px
83 2.452500 6 C py 98 -2.386691 7 C py
Vector 75 Occ=0.000000D+00 E= 3.816915D-01
MO Center= -2.3D-02, 1.6D-01, -1.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.567032 2 C s 38 2.995884 3 C py
22 2.641173 2 C px 66 -1.996085 5 C s
37 1.886442 3 C px 98 -1.797617 7 C py
23 1.656387 2 C py 52 1.633580 4 C px
53 -1.438428 4 C py 172 -1.394117 12 N px
Vector 76 Occ=0.000000D+00 E= 3.865386D-01
MO Center= 5.6D-01, 1.4D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.021967 7 C px 23 2.888757 2 C py
82 -2.891603 6 C px 68 -2.423751 5 C py
52 2.014048 4 C px 53 -1.672238 4 C py
37 1.622767 3 C px 98 1.472634 7 C py
83 -1.227073 6 C py 38 1.141693 3 C py
Vector 77 Occ=0.000000D+00 E= 4.376314D-01
MO Center= 3.1D-01, -7.1D-02, -5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.426587 7 C pz 20 0.424401 2 C pz
37 -0.426417 3 C px 23 -0.422314 2 C py
50 0.415330 4 C pz 80 0.378488 6 C pz
35 0.367118 3 C pz 99 -0.365932 7 C pz
65 0.332659 5 C pz 9 -0.319325 1 C pz
Vector 78 Occ=0.000000D+00 E= 4.467385D-01
MO Center= -7.8D-01, 2.4D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.272316 7 C s 36 1.166435 3 C s
38 1.015198 3 C py 173 0.951385 12 N py
37 -0.891950 3 C px 113 0.856082 8 N py
97 0.790354 7 C px 98 0.776783 7 C py
8 0.619808 1 C py 23 -0.572455 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490845D-01
MO Center= 3.0D-01, -4.0D-02, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.151981 2 C s 98 -0.777272 7 C py
96 0.748841 7 C s 22 0.736456 2 C px
66 0.570645 5 C s 113 -0.549339 8 N py
38 0.530110 3 C py 36 0.525864 3 C s
92 -0.523522 7 C s 32 -0.465322 3 C s
Vector 80 Occ=0.000000D+00 E= 4.751054D-01
MO Center= 8.6D-01, -1.5D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.281314 5 C px 81 1.538032 6 C s
51 1.494827 4 C s 36 -1.405851 3 C s
156 -1.129097 11 O s 96 -1.052452 7 C s
53 -0.953744 4 C py 83 0.927624 6 C py
82 -0.834685 6 C px 21 0.610174 2 C s
Vector 81 Occ=0.000000D+00 E= 4.857729D-01
MO Center= -2.2D-01, -2.0D-01, -4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.992805 5 C px 9 0.840853 1 C pz
96 -0.738701 7 C s 51 0.670499 4 C s
53 -0.669661 4 C py 38 0.619977 3 C py
81 0.596042 6 C s 82 -0.477194 6 C px
98 0.466644 7 C py 156 -0.465076 11 O s
Vector 82 Occ=0.000000D+00 E= 4.956577D-01
MO Center= 2.4D-01, -1.4D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.849651 7 C py 52 0.643036 4 C px
7 0.500940 1 C px 21 -0.503022 2 C s
96 0.486144 7 C s 37 0.473750 3 C px
38 -0.461155 3 C py 113 0.437013 8 N py
36 0.418737 3 C s 173 -0.407856 12 N py
Vector 83 Occ=0.000000D+00 E= 5.108719D-01
MO Center= 5.2D-01, 4.7D-02, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.610558 6 C pz 80 0.557420 6 C pz
51 -0.495655 4 C s 54 0.407881 4 C pz
82 0.392709 6 C px 35 -0.377585 3 C pz
81 -0.372774 6 C s 52 0.368279 4 C px
173 -0.364172 12 N py 38 -0.361150 3 C py
center of mass
--------------
x = 0.03047275 y = -0.00849261 z = -0.05143349
moments of inertia (a.u.)
------------------
3194.265857535665 27.291758687831 19.782195559726
27.291758687831 1916.292810049199 -78.775246545990
19.782195559726 -78.775246545990 4909.647846321980
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222870 -0.688581 -0.688581 2.600032
1 0 1 0 0.473996 0.273141 0.273141 -0.072286
1 0 0 1 0.021547 2.569439 2.569439 -5.117331
2 2 0 0 -52.104583 -518.599192 -518.599192 985.093801
2 1 1 0 4.619737 5.637518 5.637518 -6.655298
2 1 0 1 -0.449999 5.516181 5.516181 -11.482362
2 0 2 0 -71.496176 -819.879308 -819.879308 1568.262441
2 0 1 1 0.091402 -19.558018 -19.558018 39.207438
2 0 0 2 -58.783863 -56.054606 -56.054606 53.325348
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.343686 -0.134468 0.071735 -0.000427 0.001133 0.001813
2 C -1.492694 -0.041496 -0.032353 -0.000535 -0.000376 0.000180
3 C -0.074173 2.229807 0.008847 0.000189 -0.000262 -0.000725
4 C 2.570451 2.338506 -0.086797 0.000432 0.000576 -0.000194
5 C 3.976749 0.096246 -0.125072 0.000210 -0.000729 0.000361
6 C 2.687388 -2.217594 -0.095921 0.000682 0.000811 -0.000527
7 C 0.048140 -2.231372 -0.116004 0.001167 0.001585 0.000029
8 N -1.074893 -4.817707 -0.232406 -0.000732 -0.000955 0.000158
9 O -2.833045 -5.182219 -1.736047 -0.000072 -0.000065 -0.000155
10 O -0.100584 -6.450096 1.133250 -0.000050 -0.000595 0.000127
11 O 6.548816 0.022391 -0.191858 -0.000014 0.000225 -0.000633
12 N -1.335450 4.742431 0.172922 -0.000954 0.001151 0.000283
13 O -3.490727 4.848397 1.079560 0.000360 0.000306 -0.000139
14 O -0.113477 6.594893 -0.584794 -0.000221 -0.000733 0.000313
15 H -5.178430 1.212086 -1.278432 0.000176 -0.000475 -0.000987
16 H -5.022653 0.410856 1.961584 0.000328 -0.000520 0.000021
17 H -5.035238 -2.028322 -0.405324 -0.000183 -0.000162 -0.000804
18 H 3.465864 4.200655 -0.119978 -0.000221 0.000114 0.000119
19 H 3.726971 -4.000607 -0.056900 -0.000031 -0.000479 0.000491
20 H 7.195007 1.755277 -0.149393 -0.000103 -0.000552 0.000269
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -754.98365055 -1.3D-04 0.00182 0.00032 0.02046 0.08713 173.9
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 1.51049 0.00011
2 Stretch 1 15 1.10152 0.00026
3 Stretch 1 16 1.10113 -0.00022
4 Stretch 1 17 1.09637 0.00039
5 Stretch 2 3 1.41724 0.00028
6 Stretch 2 7 1.41763 0.00030
7 Stretch 3 4 1.40157 0.00063
8 Stretch 3 12 1.49027 0.00104
9 Stretch 4 5 1.40076 0.00093
10 Stretch 4 18 1.09355 0.00000
11 Stretch 5 6 1.40179 -0.00037
12 Stretch 5 11 1.36210 -0.00010
13 Stretch 6 7 1.39669 0.00031
14 Stretch 6 19 1.09239 0.00041
15 Stretch 7 8 1.49336 0.00182
16 Stretch 8 9 1.23933 0.00016
17 Stretch 8 10 1.23866 0.00047
18 Stretch 11 20 0.97894 -0.00055
19 Stretch 12 13 1.23860 -0.00037
20 Stretch 12 14 1.24091 -0.00079
21 Bend 1 2 3 123.78542 0.00008
22 Bend 1 2 7 123.29782 -0.00002
23 Bend 2 1 15 110.84326 -0.00025
24 Bend 2 1 16 110.51709 0.00001
25 Bend 2 1 17 110.77897 -0.00005
26 Bend 2 3 4 124.27140 -0.00022
27 Bend 2 3 12 121.35472 0.00012
28 Bend 2 7 6 124.79459 0.00031
29 Bend 2 7 8 121.43745 -0.00041
30 Bend 3 2 7 112.89792 -0.00006
31 Bend 3 4 5 119.75112 -0.00015
32 Bend 3 4 18 118.04802 -0.00006
33 Bend 3 12 13 118.38290 0.00035
34 Bend 3 12 14 116.91076 -0.00030
35 Bend 4 3 12 114.37340 0.00010
36 Bend 4 5 6 118.76109 0.00001
37 Bend 4 5 11 123.74881 0.00027
38 Bend 5 4 18 122.20021 0.00021
39 Bend 5 6 7 119.41895 0.00012
40 Bend 5 6 19 120.63323 0.00009
41 Bend 5 11 20 108.75792 0.00009
42 Bend 6 5 11 117.49008 -0.00028
43 Bend 6 7 8 113.76789 0.00010
44 Bend 7 6 19 119.94781 -0.00021
45 Bend 7 8 9 117.89619 -0.00015
46 Bend 7 8 10 116.70713 0.00031
47 Bend 9 8 10 125.34652 -0.00017
48 Bend 13 12 14 124.69704 -0.00005
49 Bend 15 1 16 106.78094 0.00044
50 Bend 15 1 17 107.94561 -0.00024
51 Bend 16 1 17 109.86271 0.00011
52 Torsion 1 2 3 4 -179.99925 0.00006
53 Torsion 1 2 3 12 0.26876 0.00012
54 Torsion 1 2 7 6 -176.89939 -0.00007
55 Torsion 1 2 7 8 3.00267 -0.00005
56 Torsion 2 3 4 5 -2.70736 0.00000
57 Torsion 2 3 4 18 177.58110 0.00002
58 Torsion 2 3 12 13 23.16945 0.00000
59 Torsion 2 3 12 14 -157.88727 -0.00009
60 Torsion 2 7 6 5 -3.45219 -0.00001
61 Torsion 2 7 6 19 176.51876 -0.00009
62 Torsion 2 7 8 9 45.49982 0.00003
63 Torsion 2 7 8 10 -136.93688 -0.00001
64 Torsion 3 2 1 15 47.56592 0.00024
65 Torsion 3 2 1 16 -70.61985 -0.00015
66 Torsion 3 2 1 17 167.37367 -0.00026
67 Torsion 3 2 7 6 1.57398 -0.00004
68 Torsion 3 2 7 8 -178.52395 -0.00003
69 Torsion 3 4 5 6 0.73598 -0.00003
70 Torsion 3 4 5 11 -179.32442 -0.00006
71 Torsion 4 3 2 7 1.53602 0.00003
72 Torsion 4 3 12 13 -156.58740 0.00006
73 Torsion 4 3 12 14 22.35588 -0.00003
74 Torsion 4 5 6 7 2.14748 0.00003
75 Torsion 4 5 6 19 -177.82326 0.00012
76 Torsion 4 5 11 20 1.89173 0.00014
77 Torsion 5 4 3 12 177.04138 -0.00005
78 Torsion 5 6 7 8 176.63911 -0.00002
79 Torsion 6 5 4 18 -179.56488 -0.00005
80 Torsion 6 5 11 20 -178.16796 0.00012
81 Torsion 6 7 8 9 -134.58805 0.00004
82 Torsion 6 7 8 10 42.97524 -0.00000
83 Torsion 7 2 1 15 -134.12620 0.00027
84 Torsion 7 2 1 16 107.68802 -0.00012
85 Torsion 7 2 1 17 -14.31845 -0.00023
86 Torsion 7 2 3 12 -178.19597 0.00009
87 Torsion 7 6 5 11 -177.79591 0.00005
88 Torsion 8 7 6 19 -3.38994 -0.00010
89 Torsion 11 5 4 18 0.37472 -0.00007
90 Torsion 11 5 6 19 2.23335 0.00014
91 Torsion 12 3 4 18 -2.67016 -0.00004
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 169.0
Time prior to 1st pass: 169.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9832937289 -1.64D+03 2.87D-04 1.50D-03 170.0
d= 0,ls=0.0,diis 2 -754.9836852420 -3.92D-04 5.11D-05 4.92D-05 170.9
d= 0,ls=0.0,diis 3 -754.9836802967 4.95D-06 4.64D-05 9.66D-05 171.9
d= 0,ls=0.0,diis 4 -754.9836844528 -4.16D-06 2.58D-05 6.17D-05 172.8
d= 0,ls=0.0,diis 5 -754.9836897452 -5.29D-06 9.63D-06 1.20D-05 173.8
d= 0,ls=0.0,diis 6 -754.9836910058 -1.26D-06 1.72D-06 1.52D-07 174.7
d= 0,ls=0.0,diis 7 -754.9836910228 -1.71D-08 5.61D-07 1.54D-08 175.7
Total DFT energy = -754.983691022843
One electron energy = -2791.592512745875
Coulomb energy = 1245.438365518414
Exchange-Corr. energy = -95.867520932414
Nuclear repulsion energy = 887.037977137033
Numeric. integr. density = 102.000014443094
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912477D+00
MO Center= -2.3D+00, -7.1D-02, 4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992559 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136401D+00
MO Center= -6.6D-01, -2.8D+00, -1.5D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351042 8 N s 111 0.242627 8 N s
122 0.232695 9 O s 137 0.233052 10 O s
126 0.194385 9 O s 141 0.189868 10 O s
106 -0.163706 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134489D+00
MO Center= -8.2D-01, 2.7D+00, 1.1D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351235 12 N s 171 0.239658 12 N s
182 0.233744 13 O s 197 0.231551 14 O s
186 0.195499 13 O s 201 0.188977 14 O s
166 -0.163505 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009078D+00
MO Center= 3.2D+00, 1.6D-01, -8.3D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469095 11 O s 152 0.437388 11 O s
151 -0.201076 11 O s 62 0.158937 5 C s
Vector 18 Occ=2.000000D+00 E=-9.747694D-01
MO Center= -6.9D-01, -2.9D+00, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316368 9 O s 137 -0.314737 10 O s
126 0.300602 9 O s 141 -0.297600 10 O s
110 -0.220159 8 N pz 108 -0.216400 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721169D-01
MO Center= -8.5D-01, 2.8D+00, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314489 13 O s 197 -0.314075 14 O s
201 -0.308885 14 O s 186 0.307099 13 O s
168 -0.262878 12 N px
Vector 20 Occ=2.000000D+00 E=-8.355223D-01
MO Center= 2.9D-01, 1.7D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202682 7 C s 32 0.201099 3 C s
17 0.194200 2 C s
Vector 21 Occ=2.000000D+00 E=-7.654658D-01
MO Center= 7.4D-02, 2.3D-02, -2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226262 3 C s 92 -0.222460 7 C s
109 -0.167882 8 N py 169 -0.168292 12 N py
Vector 22 Occ=2.000000D+00 E=-7.389865D-01
MO Center= 5.4D-01, -1.8D-02, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225110 5 C s 17 -0.195727 2 C s
77 0.160442 6 C s 47 0.158479 4 C s
66 0.156126 5 C s
Vector 23 Occ=2.000000D+00 E=-6.858618D-01
MO Center= -7.8D-01, -5.6D-02, -7.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206351 1 C s 6 0.201318 1 C s
111 -0.167079 8 N s 109 -0.165004 8 N py
171 -0.163957 12 N s 17 0.162040 2 C s
169 0.158004 12 N py
Vector 24 Occ=2.000000D+00 E=-6.541074D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240537 4 C s 51 0.216055 4 C s
77 -0.215048 6 C s 64 0.208466 5 C py
81 -0.182877 6 C s 171 -0.179859 12 N s
33 0.150844 3 C px
Vector 25 Occ=2.000000D+00 E=-6.272505D-01
MO Center= -5.6D-01, -1.5D-01, -1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248311 1 C s 2 0.230822 1 C s
18 -0.195151 2 C px 94 -0.173397 7 C py
34 0.156290 3 C py
Vector 26 Occ=2.000000D+00 E=-5.775659D-01
MO Center= 1.2D+00, -3.6D-01, -7.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267660 11 O px 93 0.187878 7 C px
154 0.180718 11 O py 81 0.168141 6 C s
62 -0.158963 5 C s 6 0.157361 1 C s
221 0.152714 20 H s
Vector 27 Occ=2.000000D+00 E=-5.430828D-01
MO Center= -2.5D-01, 7.4D-01, 2.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317249 12 N s 186 -0.267153 13 O s
201 -0.262479 14 O s 167 0.204306 12 N s
111 -0.185557 8 N s 19 -0.183457 2 C py
141 0.176874 10 O s 197 -0.162857 14 O s
182 -0.160308 13 O s 32 -0.157667 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230853D-01
MO Center= 3.0D-01, -6.2D-01, -4.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259090 10 O s 111 0.242627 8 N s
126 -0.235910 9 O s 186 -0.186159 13 O s
63 -0.178093 5 C px 153 0.161014 11 O px
49 -0.158003 4 C py 107 0.155026 8 N s
109 -0.150314 8 N py
Vector 29 Occ=2.000000D+00 E=-5.024349D-01
MO Center= -8.7D-02, -2.5D-01, -9.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.218550 8 N px 170 -0.180150 12 N pz
33 -0.174137 3 C px 125 -0.166166 9 O pz
110 -0.165217 8 N pz 48 0.162401 4 C px
64 0.159956 5 C py 126 0.158042 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889212D-01
MO Center= -2.9D-01, 2.5D-01, -5.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.243312 12 N py 110 0.232081 8 N pz
201 0.198516 14 O s 108 -0.186521 8 N px
170 -0.172868 12 N pz 200 -0.157879 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.830595D-01
MO Center= -1.7D-01, 1.7D+00, -3.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.317484 12 N pz 201 0.217217 14 O s
198 0.191471 14 O px 48 0.186868 4 C px
174 0.172604 12 N pz 185 0.164965 13 O pz
169 -0.159019 12 N py 33 -0.154142 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754203D-01
MO Center= -3.7D-01, 9.7D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.232906 12 N pz 126 0.212804 9 O s
109 0.209079 8 N py 19 0.178118 2 C py
123 -0.172607 9 O px 94 -0.168671 7 C py
186 -0.168484 13 O s 183 0.160819 13 O px
49 -0.159372 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677199D-01
MO Center= 4.3D-02, -1.6D+00, 5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.319340 10 O s 110 -0.272394 8 N pz
139 -0.216536 10 O py 126 -0.197977 9 O s
123 0.184633 9 O px 137 0.159483 10 O s
138 0.154907 10 O px 109 0.150109 8 N py
Vector 34 Occ=2.000000D+00 E=-4.645400D-01
MO Center= 3.5D-02, -5.5D-01, -1.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.189546 9 O s 168 0.188892 12 N px
186 0.188960 13 O s 108 0.186305 8 N px
141 -0.177015 10 O s 78 -0.165486 6 C px
81 -0.163945 6 C s 183 -0.160975 13 O px
219 -0.154086 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499442D-01
MO Center= -3.8D-01, 1.6D+00, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255262 12 N px 201 -0.236635 14 O s
186 0.227557 13 O s 199 -0.226661 14 O py
183 -0.215576 13 O px 21 0.164524 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374236D-01
MO Center= 1.4D-01, -1.1D+00, -8.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.240145 8 N px 78 0.227517 6 C px
93 -0.215261 7 C px 125 -0.191539 9 O pz
153 0.189412 11 O px 19 -0.165121 2 C py
140 -0.164964 10 O pz 64 -0.156302 5 C py
63 -0.154693 5 C px
Vector 37 Occ=2.000000D+00 E=-4.027395D-01
MO Center= 6.9D-01, 5.6D-02, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.256562 5 C pz 155 0.255867 11 O pz
5 0.190283 1 C pz 20 0.171392 2 C pz
159 0.165673 11 O pz 80 0.157802 6 C pz
50 0.154349 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922843D-01
MO Center= 9.8D-01, -1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237513 6 C py 154 -0.211198 11 O py
4 0.188950 1 C py 49 0.183844 4 C py
64 -0.160335 5 C py 219 -0.161059 19 H s
153 0.158799 11 O px 217 0.156632 18 H s
Vector 39 Occ=2.000000D+00 E=-3.824028D-01
MO Center= -2.8D-01, 9.6D-02, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.327713 1 C pz 155 -0.280395 11 O pz
65 -0.215601 5 C pz 159 -0.188743 11 O pz
213 0.171361 16 H s 9 0.164887 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.671646D-01
MO Center= -4.3D-01, 3.7D-04, 6.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344510 2 C px 3 0.323357 1 C px
78 -0.200782 6 C px 7 0.184068 1 C px
93 0.169510 7 C px 51 0.157787 4 C s
49 -0.151108 4 C py
Vector 41 Occ=2.000000D+00 E=-3.525386D-01
MO Center= -6.4D-01, -7.9D-02, -9.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.327773 1 C py 154 0.221710 11 O py
215 -0.211579 17 H s 33 0.190344 3 C px
48 -0.181756 4 C px 216 -0.176898 17 H s
8 0.157140 1 C py
Vector 42 Occ=2.000000D+00 E=-3.524524D-01
MO Center= 1.3D+00, -6.9D-02, -8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.291491 11 O py 64 -0.208806 5 C py
79 0.205144 6 C py 49 0.195957 4 C py
153 -0.191746 11 O px 158 0.179038 11 O py
51 -0.175234 4 C s 156 -0.169669 11 O s
4 -0.159014 1 C py
Vector 43 Occ=2.000000D+00 E=-3.226610D-01
MO Center= 5.3D-01, -3.8D-02, 2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348734 11 O pz 159 0.252701 11 O pz
95 -0.224243 7 C pz 35 -0.211779 3 C pz
5 0.197538 1 C pz 20 -0.172272 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851479D-01
MO Center= -3.2D-01, 4.2D-01, 4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.267918 13 O pz 95 0.216591 7 C pz
35 -0.212049 3 C pz 200 -0.204430 14 O pz
50 -0.194334 4 C pz 189 0.186229 13 O pz
80 0.184836 6 C pz 123 0.180741 9 O px
183 0.172881 13 O px
Vector 45 Occ=2.000000D+00 E=-2.839773D-01
MO Center= -4.6D-01, -1.9D+00, -5.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.363864 10 O px 125 0.305156 9 O pz
140 -0.253669 10 O pz 142 0.246245 10 O px
129 0.216905 9 O pz 123 -0.206544 9 O px
144 -0.178445 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803556D-01
MO Center= -6.8D-01, 1.4D+00, -2.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.349693 14 O pz 185 0.326709 13 O pz
204 -0.244493 14 O pz 198 -0.243030 14 O px
189 0.229050 13 O pz 123 -0.188187 9 O px
140 -0.175513 10 O pz 202 -0.163693 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700879D-01
MO Center= -8.0D-01, 1.6D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.324881 9 O py 184 -0.299956 13 O py
199 -0.256077 14 O py 139 0.230827 10 O py
128 0.227088 9 O py 188 -0.207895 13 O py
203 -0.180602 14 O py 143 0.166136 10 O py
36 -0.162009 3 C s
Vector 48 Occ=2.000000D+00 E=-2.599809D-01
MO Center= -6.3D-01, -1.6D-01, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.290393 9 O py 139 0.285603 10 O py
199 0.273871 14 O py 184 0.212637 13 O py
128 0.207275 9 O py 143 0.205209 10 O py
198 -0.200781 14 O px 203 0.195129 14 O py
94 0.179796 7 C py 34 0.169867 3 C py
Vector 49 Occ=2.000000D+00 E=-2.452261D-01
MO Center= -8.2D-01, 1.2D+00, 7.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.417829 13 O py 198 0.315990 14 O px
188 0.283094 13 O py 124 0.232787 9 O py
202 0.219874 14 O px 128 0.157839 9 O py
138 -0.154854 10 O px
Vector 50 Occ=2.000000D+00 E=-2.435382D-01
MO Center= -3.6D-01, -9.8D-01, -2.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.297502 9 O py 138 -0.240299 10 O px
184 -0.225603 13 O py 139 -0.214051 10 O py
128 0.201531 9 O py 140 -0.199136 10 O pz
80 0.194848 6 C pz 198 -0.172605 14 O px
142 -0.164838 10 O px 125 -0.159611 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.302239D-01
MO Center= 9.7D-01, -1.6D-02, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338796 11 O pz 20 0.295562 2 C pz
159 0.267550 11 O pz 65 -0.242935 5 C pz
50 -0.223287 4 C pz 24 0.207059 2 C pz
80 -0.188206 6 C pz 54 -0.175429 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.301129D-01
MO Center= -2.0D-01, 7.8D-01, 9.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.314833 12 N pz 185 -0.266269 13 O pz
200 -0.251018 14 O pz 54 -0.239956 4 C pz
80 0.239099 6 C pz 84 0.237686 6 C pz
174 0.237298 12 N pz 50 -0.227012 4 C pz
189 -0.220076 13 O pz 204 -0.211873 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.216302D-01
MO Center= -6.8D-01, -1.1D+00, -6.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300723 8 N pz 108 -0.264862 8 N px
114 0.254283 8 N pz 140 -0.237507 10 O pz
125 -0.231816 9 O pz 170 0.227986 12 N pz
20 -0.221395 2 C pz 24 -0.208403 2 C pz
123 0.205155 9 O px 138 0.194952 10 O px
Vector 54 Occ=0.000000D+00 E=-5.635945D-02
MO Center= 3.0D-01, -3.8D-01, -5.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418626 7 C pz 95 0.395233 7 C pz
54 0.359812 4 C pz 50 0.282773 4 C pz
39 -0.213258 3 C pz 24 -0.204562 2 C pz
84 -0.203243 6 C pz 35 -0.191795 3 C pz
65 -0.191383 5 C pz 69 -0.188662 5 C pz
Vector 55 Occ=0.000000D+00 E=-5.143730D-02
MO Center= 4.8D-01, 5.6D-01, 6.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.376405 5 C pz 65 0.367676 5 C pz
39 -0.348252 3 C pz 35 -0.326892 3 C pz
84 -0.314064 6 C pz 24 0.301915 2 C pz
20 0.285483 2 C pz 170 0.265567 12 N pz
80 -0.242787 6 C pz 174 0.203171 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.529767D-03
MO Center= 3.5D+00, 1.1D+00, -6.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.286509 20 H s 156 -0.958594 11 O s
53 -0.574759 4 C py 218 0.486747 18 H s
158 -0.434691 11 O py 66 -0.354110 5 C s
154 -0.305472 11 O py 67 0.287768 5 C px
68 -0.250632 5 C py 38 0.187587 3 C py
Vector 57 Occ=0.000000D+00 E= 2.827430D-02
MO Center= 3.9D-01, 1.1D-02, -2.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.816684 8 N s 171 0.791144 12 N s
96 -0.635792 7 C s 218 0.629948 18 H s
220 0.601393 19 H s 66 -0.553570 5 C s
36 -0.534828 3 C s 6 0.528742 1 C s
51 -0.317471 4 C s 156 0.318998 11 O s
Vector 58 Occ=0.000000D+00 E= 6.873568D-02
MO Center= 4.9D-01, 6.8D-02, 1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.569625 16 H s 69 0.452145 5 C pz
54 -0.431547 4 C pz 84 -0.423480 6 C pz
65 0.356886 5 C pz 39 0.354141 3 C pz
99 0.331697 7 C pz 9 -0.322594 1 C pz
80 -0.284238 6 C pz 50 -0.279537 4 C pz
Vector 59 Occ=0.000000D+00 E= 8.301729D-02
MO Center= 6.9D-02, 4.0D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.988765 18 H s 212 0.866684 15 H s
6 -0.814260 1 C s 111 -0.692560 8 N s
171 0.530625 12 N s 53 -0.522524 4 C py
220 -0.484893 19 H s 51 -0.475208 4 C s
81 0.365707 6 C s 8 -0.363145 1 C py
Vector 60 Occ=0.000000D+00 E= 9.392809D-02
MO Center= 3.2D-01, -5.0D-01, 2.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.347465 19 H s 6 -1.033143 1 C s
83 0.762082 6 C py 171 -0.712705 12 N s
38 0.647240 3 C py 214 0.561356 16 H s
216 0.557577 17 H s 82 -0.534109 6 C px
218 0.535803 18 H s 53 -0.416104 4 C py
Vector 61 Occ=0.000000D+00 E= 1.043888D-01
MO Center= -1.2D+00, 2.0D-01, 2.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.572217 1 C s 212 -1.123909 15 H s
214 -0.988770 16 H s 111 -0.854493 8 N s
218 0.777116 18 H s 8 0.470492 1 C py
7 -0.404903 1 C px 21 -0.388733 2 C s
171 -0.387753 12 N s 53 -0.383379 4 C py
Vector 62 Occ=0.000000D+00 E= 1.386275D-01
MO Center= -1.7D+00, -1.9D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.507372 17 H s 6 -0.935392 1 C s
96 0.917030 7 C s 171 0.897637 12 N s
8 0.875899 1 C py 36 -0.790210 3 C s
212 -0.586639 15 H s 51 0.464572 4 C s
82 0.376631 6 C px 220 -0.358558 19 H s
Vector 63 Occ=0.000000D+00 E= 1.469605D-01
MO Center= -7.9D-01, 3.4D-01, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.033650 15 H s 214 -1.038592 16 H s
51 0.990997 4 C s 9 0.938240 1 C pz
218 -0.830395 18 H s 220 0.707306 19 H s
81 -0.688982 6 C s 96 0.637914 7 C s
111 -0.546961 8 N s 171 0.537740 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488763D-01
MO Center= -5.3D-01, -6.1D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.078656 8 N s 220 -1.059499 19 H s
214 -1.042063 16 H s 9 0.824410 1 C pz
81 0.804894 6 C s 216 0.715143 17 H s
83 -0.707197 6 C py 51 -0.625136 4 C s
98 0.621496 7 C py 218 0.574434 18 H s
Vector 65 Occ=0.000000D+00 E= 1.677879D-01
MO Center= 6.0D-01, 3.8D-01, -3.9D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.392945 2 C px 67 1.213484 5 C px
7 1.122952 1 C px 6 0.980669 1 C s
218 0.913454 18 H s 53 -0.796081 4 C py
83 0.771791 6 C py 38 0.740383 3 C py
98 -0.684521 7 C py 222 -0.591679 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693767D-01
MO Center= 2.0D-01, 1.2D-01, -1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.831140 2 C s 66 1.761954 5 C s
36 -0.953545 3 C s 96 -0.869207 7 C s
7 -0.747178 1 C px 81 -0.684568 6 C s
82 -0.681772 6 C px 52 -0.616288 4 C px
171 0.580129 12 N s 156 -0.537811 11 O s
Vector 67 Occ=0.000000D+00 E= 2.026517D-01
MO Center= -4.7D-01, -1.6D+00, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.060034 8 N py 82 0.924577 6 C px
98 0.870979 7 C py 6 -0.844556 1 C s
111 -0.745889 8 N s 141 0.741497 10 O s
97 0.716112 7 C px 126 0.675266 9 O s
68 0.662418 5 C py 22 -0.651737 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119119D-01
MO Center= -9.1D-01, 1.7D+00, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.951367 12 N s 173 0.905588 12 N py
186 -0.820009 13 O s 36 0.750147 3 C s
81 0.729103 6 C s 37 -0.679328 3 C px
6 0.674769 1 C s 201 -0.645441 14 O s
66 -0.615509 5 C s 51 0.591907 4 C s
Vector 69 Occ=0.000000D+00 E= 2.316726D-01
MO Center= 2.1D-01, 1.9D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.982953 5 C s 22 1.625021 2 C px
36 -1.595578 3 C s 6 1.549207 1 C s
7 1.263820 1 C px 83 -1.259255 6 C py
52 -1.211556 4 C px 37 -1.163308 3 C px
21 -1.059660 2 C s 67 -0.920991 5 C px
Vector 70 Occ=0.000000D+00 E= 2.413479D-01
MO Center= 2.2D-01, -4.4D-01, -2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.933719 7 C s 82 1.373810 6 C px
36 -1.088855 3 C s 97 1.004441 7 C px
81 -0.899174 6 C s 53 -0.793733 4 C py
218 0.784195 18 H s 51 0.769528 4 C s
66 -0.739960 5 C s 52 -0.736137 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620852D-01
MO Center= 1.5D-01, 7.8D-01, 3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.564942 5 C s 96 -1.346944 7 C s
82 -0.931581 6 C px 38 -0.749154 3 C py
201 0.751718 14 O s 156 -0.670726 11 O s
172 -0.643860 12 N px 22 -0.631964 2 C px
98 0.620517 7 C py 173 -0.620453 12 N py
Vector 72 Occ=0.000000D+00 E= 2.745018D-01
MO Center= -3.6D-01, -1.1D+00, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.834052 3 C s 52 1.079873 4 C px
96 -0.871821 7 C s 114 0.874188 8 N pz
126 0.869903 9 O s 23 -0.826134 2 C py
112 0.778119 8 N px 66 -0.708342 5 C s
141 -0.710761 10 O s 81 -0.669751 6 C s
Vector 73 Occ=0.000000D+00 E= 3.400536D-01
MO Center= 6.2D-01, -4.1D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.645896 6 C s 97 -1.723276 7 C px
51 -1.545292 4 C s 23 1.525269 2 C py
68 1.486243 5 C py 36 -1.217087 3 C s
37 1.021653 3 C px 83 0.832307 6 C py
113 -0.749387 8 N py 141 -0.739019 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717498D-01
MO Center= -4.7D-03, -5.3D-02, -8.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950753 4 C s 22 2.994860 2 C px
81 2.988475 6 C s 96 -2.934027 7 C s
66 -2.899104 5 C s 67 2.855902 5 C px
37 -2.678316 3 C px 36 -2.647808 3 C s
83 2.464678 6 C py 98 -2.403925 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817526D-01
MO Center= -3.0D-02, 1.4D-01, -1.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.595008 2 C s 38 2.988672 3 C py
22 2.661175 2 C px 66 -2.006104 5 C s
37 1.847136 3 C px 98 -1.840870 7 C py
23 1.601497 2 C py 52 1.601515 4 C px
53 -1.430601 4 C py 172 -1.371617 12 N px
Vector 76 Occ=0.000000D+00 E= 3.868720D-01
MO Center= 5.5D-01, 1.4D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.041170 7 C px 23 2.905300 2 C py
82 -2.903396 6 C px 68 -2.419406 5 C py
52 2.015934 4 C px 53 -1.710778 4 C py
37 1.617279 3 C px 98 1.436944 7 C py
38 1.197950 3 C py 83 -1.192489 6 C py
Vector 77 Occ=0.000000D+00 E= 4.375578D-01
MO Center= 3.1D-01, -7.0D-02, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.433841 2 C py 37 -0.431802 3 C px
20 0.424772 2 C pz 95 0.426323 7 C pz
50 0.414739 4 C pz 80 0.377509 6 C pz
35 0.366549 3 C pz 99 -0.365651 7 C pz
97 0.337317 7 C px 65 0.332398 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.467049D-01
MO Center= -7.7D-01, 2.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.260768 7 C s 36 1.179650 3 C s
38 1.024542 3 C py 173 0.957865 12 N py
37 -0.888143 3 C px 113 0.851905 8 N py
97 0.799489 7 C px 98 0.769889 7 C py
8 0.618027 1 C py 23 -0.574597 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490135D-01
MO Center= 3.0D-01, -5.8D-02, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.152364 2 C s 98 -0.780347 7 C py
96 0.772790 7 C s 22 0.726853 2 C px
66 0.577580 5 C s 113 -0.556919 8 N py
92 -0.525254 7 C s 36 0.520503 3 C s
38 0.521269 3 C py 32 -0.462340 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753089D-01
MO Center= 8.7D-01, -2.0D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.297185 5 C px 81 1.550038 6 C s
51 1.502129 4 C s 36 -1.408426 3 C s
156 -1.134350 11 O s 96 -1.062711 7 C s
53 -0.968631 4 C py 83 0.930824 6 C py
82 -0.842001 6 C px 21 0.615219 2 C s
Vector 81 Occ=0.000000D+00 E= 4.854617D-01
MO Center= -2.3D-01, -2.1D-01, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.974899 5 C px 9 0.840838 1 C pz
96 -0.736810 7 C s 53 -0.663566 4 C py
51 0.656202 4 C s 38 0.622511 3 C py
81 0.588430 6 C s 82 -0.470515 6 C px
98 0.470086 7 C py 156 -0.456477 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955731D-01
MO Center= 2.3D-01, -1.4D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.849482 7 C py 52 0.634260 4 C px
21 -0.515482 2 C s 7 0.500765 1 C px
96 0.493371 7 C s 38 -0.472944 3 C py
37 0.457395 3 C px 113 0.437256 8 N py
36 0.424465 3 C s 82 0.405609 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110002D-01
MO Center= 5.2D-01, 3.0D-02, -2.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.610480 6 C pz 80 0.557521 6 C pz
51 -0.494741 4 C s 54 0.413336 4 C pz
82 0.387393 6 C px 52 0.377456 4 C px
35 -0.374584 3 C pz 81 -0.374165 6 C s
50 -0.363867 4 C pz 173 -0.362378 12 N py
center of mass
--------------
x = 0.03137325 y = -0.00965314 z = -0.05463487
moments of inertia (a.u.)
------------------
3192.623820359001 28.520491179954 17.347074126379
28.520491179954 1914.818303395735 -78.743754789268
17.347074126379 -78.743754789268 4906.980393129257
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.219105 -0.732279 -0.732279 2.683663
1 0 1 0 0.477880 0.327874 0.327874 -0.177869
1 0 0 1 0.029953 2.721958 2.721958 -5.413962
2 2 0 0 -52.141646 -518.294450 -518.294450 984.447254
2 1 1 0 4.648795 5.974436 5.974436 -7.300077
2 1 0 1 -0.434030 4.923937 4.923937 -10.281904
2 0 2 0 -71.478940 -819.519648 -819.519648 1567.560357
2 0 1 1 0.132744 -19.557977 -19.557977 39.248699
2 0 0 2 -58.785860 -56.009698 -56.009698 53.233537
Line search:
step= 1.00 grad=-5.8D-05 hess= 1.8D-05 energy= -754.983691 mode=downhill
new step= 1.66 predicted energy= -754.983699
--------
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 C 6.0000 -2.29814802 -0.07010247 0.04079162
2 C 6.0000 -0.78949604 -0.02382683 -0.01724790
3 C 6.0000 -0.03858925 1.17747948 0.00672341
4 C 6.0000 1.35976146 1.23584260 -0.03987065
5 C 6.0000 2.10265037 0.05005198 -0.05960214
6 C 6.0000 1.42002818 -1.17518931 -0.05283631
7 C 6.0000 0.02354266 -1.18334104 -0.06506771
8 N 7.0000 -0.56686169 -2.54967114 -0.13198670
9 O 8.0000 -1.50762771 -2.73957645 -0.91551056
10 O 8.0000 -0.03611622 -3.41651466 0.57577536
11 O 8.0000 3.46428700 0.01377080 -0.08850994
12 N 7.0000 -0.70385980 2.50707085 0.08475262
13 O 8.0000 -1.83836957 2.56770049 0.58062439
14 O 8.0000 -0.06661958 3.48273145 -0.34297327
15 H 1.0000 -2.74513856 0.63645499 -0.67606395
16 H 1.0000 -2.65238455 0.23770379 1.03820352
17 H 1.0000 -2.66894373 -1.07464475 -0.19078231
18 H 1.0000 1.83454436 2.22080694 -0.05862971
19 H 1.0000 1.97184203 -2.11691809 -0.03944738
20 H 1.0000 3.80129474 0.93332431 -0.06288946
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.1725254344
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.7383856429 -0.2477343753 -5.6080605908
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 175.8
Time prior to 1st pass: 175.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9835274928 -1.64D+03 1.88D-04 6.44D-04 176.7
d= 0,ls=0.0,diis 2 -754.9836958310 -1.68D-04 3.29D-05 2.12D-05 177.7
d= 0,ls=0.0,diis 3 -754.9836941067 1.72D-06 2.88D-05 3.81D-05 178.6
d= 0,ls=0.0,diis 4 -754.9836959366 -1.83D-06 1.58D-05 2.25D-05 179.6
d= 0,ls=0.0,diis 5 -754.9836977731 -1.84D-06 6.26D-06 5.03D-06 180.5
d= 0,ls=0.0,diis 6 -754.9836983014 -5.28D-07 1.17D-06 7.31D-08 181.5
Total DFT energy = -754.983698301360
One electron energy = -2791.857463669191
Coulomb energy = 1245.569889694462
Exchange-Corr. energy = -95.868649760981
Nuclear repulsion energy = 887.172525434350
Numeric. integr. density = 102.000015741868
Total iterative time = 5.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912505D+00
MO Center= -2.3D+00, -7.0D-02, 4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136527D+00
MO Center= -6.6D-01, -2.8D+00, -1.5D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351109 8 N s 111 0.242996 8 N s
122 0.232657 9 O s 137 0.232920 10 O s
126 0.194511 9 O s 141 0.189703 10 O s
106 -0.163764 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134351D+00
MO Center= -8.2D-01, 2.7D+00, 1.0D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351236 12 N s 171 0.239983 12 N s
182 0.233538 13 O s 197 0.231714 14 O s
186 0.195194 13 O s 201 0.189312 14 O s
166 -0.163512 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009007D+00
MO Center= 3.2D+00, 1.6D-01, -7.9D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469128 11 O s 152 0.437320 11 O s
151 -0.201053 11 O s 62 0.158962 5 C s
Vector 18 Occ=2.000000D+00 E=-9.748752D-01
MO Center= -6.9D-01, -2.9D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316332 9 O s 137 -0.314625 10 O s
126 0.300656 9 O s 141 -0.297713 10 O s
108 -0.217983 8 N px 110 -0.218628 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.720082D-01
MO Center= -8.5D-01, 2.8D+00, 1.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314682 13 O s 197 -0.314045 14 O s
201 -0.308495 14 O s 186 0.306944 13 O s
168 -0.261789 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356925D-01
MO Center= 2.9D-01, 2.2D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202639 7 C s 32 0.201306 3 C s
17 0.194193 2 C s
Vector 21 Occ=2.000000D+00 E=-7.657503D-01
MO Center= 7.3D-02, 1.8D-02, -3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.225905 3 C s 92 -0.222870 7 C s
109 -0.168702 8 N py 169 -0.168015 12 N py
Vector 22 Occ=2.000000D+00 E=-7.390186D-01
MO Center= 5.4D-01, -1.5D-02, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225108 5 C s 17 -0.195557 2 C s
77 0.160810 6 C s 47 0.158356 4 C s
66 0.156122 5 C s
Vector 23 Occ=2.000000D+00 E=-6.860726D-01
MO Center= -7.8D-01, -5.7D-02, -8.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.205977 1 C s 6 0.200883 1 C s
111 -0.167131 8 N s 109 -0.165580 8 N py
171 -0.163895 12 N s 17 0.162560 2 C s
169 0.157921 12 N py
Vector 24 Occ=2.000000D+00 E=-6.542142D-01
MO Center= 8.8D-01, 2.9D-01, -3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240501 4 C s 51 0.215815 4 C s
77 -0.215465 6 C s 64 0.208529 5 C py
81 -0.183239 6 C s 171 -0.179611 12 N s
33 0.150726 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273321D-01
MO Center= -5.6D-01, -1.5D-01, -1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.249015 1 C s 2 0.231482 1 C s
18 -0.195400 2 C px 94 -0.173202 7 C py
34 0.156236 3 C py
Vector 26 Occ=2.000000D+00 E=-5.774893D-01
MO Center= 1.2D+00, -3.7D-01, -7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267224 11 O px 93 0.187834 7 C px
154 0.180904 11 O py 81 0.168088 6 C s
62 -0.159460 5 C s 6 0.157021 1 C s
221 0.152590 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431337D-01
MO Center= -2.5D-01, 7.4D-01, 2.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317198 12 N s 186 -0.266876 13 O s
201 -0.262357 14 O s 167 0.204265 12 N s
111 -0.185976 8 N s 19 -0.183879 2 C py
141 0.177036 10 O s 197 -0.162923 14 O s
182 -0.160175 13 O s 32 -0.157792 3 C s
Vector 28 Occ=2.000000D+00 E=-5.231279D-01
MO Center= 3.0D-01, -6.1D-01, -4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.258489 10 O s 111 0.242249 8 N s
126 -0.234589 9 O s 186 -0.186380 13 O s
63 -0.178057 5 C px 153 0.160811 11 O px
49 -0.158194 4 C py 107 0.154438 8 N s
154 0.150570 11 O py
Vector 29 Occ=2.000000D+00 E=-5.026182D-01
MO Center= -8.8D-02, -2.5D-01, -9.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.217117 8 N px 170 -0.179358 12 N pz
33 -0.174083 3 C px 125 -0.166609 9 O pz
110 -0.164963 8 N pz 48 0.162457 4 C px
64 0.159797 5 C py 126 0.160266 9 O s
Vector 30 Occ=2.000000D+00 E=-4.890090D-01
MO Center= -2.9D-01, 2.3D-01, -5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.243470 12 N py 110 0.235383 8 N pz
201 0.198106 14 O s 108 -0.186092 8 N px
170 -0.169747 12 N pz 200 -0.157970 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.829888D-01
MO Center= -1.6D-01, 1.6D+00, -1.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.312382 12 N pz 201 0.216236 14 O s
198 0.191717 14 O px 48 0.188018 4 C px
174 0.169795 12 N pz 185 0.162827 13 O pz
169 -0.158659 12 N py 33 -0.153755 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754580D-01
MO Center= -3.9D-01, 1.6D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.240493 12 N pz 126 0.211667 9 O s
109 0.204385 8 N py 19 0.177332 2 C py
123 -0.171735 9 O px 186 -0.171842 13 O s
94 -0.167018 7 C py 183 0.164862 13 O px
49 -0.157557 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677607D-01
MO Center= 5.4D-02, -1.6D+00, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.320269 10 O s 110 -0.271158 8 N pz
139 -0.216691 10 O py 126 -0.197859 9 O s
123 0.183996 9 O px 137 0.160072 10 O s
138 0.156128 10 O px 109 0.152236 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646002D-01
MO Center= 4.8D-02, -5.5D-01, -3.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.188359 9 O s 168 0.188544 12 N px
186 0.187962 13 O s 108 0.186706 8 N px
141 -0.174478 10 O s 78 -0.165961 6 C px
81 -0.164913 6 C s 183 -0.159072 13 O px
219 -0.155171 19 H s
Vector 35 Occ=2.000000D+00 E=-4.500018D-01
MO Center= -3.9D-01, 1.6D+00, 3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256549 12 N px 201 -0.236994 14 O s
186 0.228539 13 O s 199 -0.226044 14 O py
183 -0.214907 13 O px 21 0.163508 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374469D-01
MO Center= 1.3D-01, -1.1D+00, -8.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.239973 8 N px 78 0.227435 6 C px
93 -0.215016 7 C px 125 -0.191269 9 O pz
153 0.189256 11 O px 19 -0.164762 2 C py
140 -0.164783 10 O pz 64 -0.155834 5 C py
63 -0.154520 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026940D-01
MO Center= 7.1D-01, 5.8D-02, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.257544 5 C pz 155 0.256737 11 O pz
5 0.187976 1 C pz 20 0.170930 2 C pz
159 0.166245 11 O pz 80 0.158051 6 C pz
50 0.155222 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923681D-01
MO Center= 9.8D-01, -1.3D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238215 6 C py 154 -0.210668 11 O py
4 0.189502 1 C py 49 0.183699 4 C py
64 -0.160948 5 C py 219 -0.161174 19 H s
153 0.159488 11 O px 217 0.156515 18 H s
Vector 39 Occ=2.000000D+00 E=-3.821801D-01
MO Center= -3.0D-01, 9.9D-02, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.327926 1 C pz 155 -0.279634 11 O pz
65 -0.214433 5 C pz 159 -0.188280 11 O pz
213 0.170722 16 H s 9 0.165032 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.672690D-01
MO Center= -4.3D-01, -3.8D-03, 8.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344383 2 C px 3 0.322915 1 C px
78 -0.201418 6 C px 7 0.183824 1 C px
93 0.170476 7 C px 51 0.157597 4 C s
49 -0.150219 4 C py
Vector 41 Occ=2.000000D+00 E=-3.527935D-01
MO Center= -1.4D+00, -1.4D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.361441 1 C py 215 -0.224741 17 H s
216 -0.184871 17 H s 8 0.176912 1 C py
33 0.175458 3 C px 211 0.161911 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524546D-01
MO Center= 2.1D+00, -6.5D-03, -6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.347689 11 O py 153 -0.229162 11 O px
64 -0.216870 5 C py 158 0.213189 11 O py
156 -0.198268 11 O s 79 0.196255 6 C py
49 0.186019 4 C py 51 -0.186539 4 C s
157 -0.173727 11 O px 48 -0.161242 4 C px
Vector 43 Occ=2.000000D+00 E=-3.225831D-01
MO Center= 5.2D-01, -3.5D-02, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348730 11 O pz 159 0.252699 11 O pz
95 -0.223736 7 C pz 35 -0.211695 3 C pz
5 0.198774 1 C pz 20 -0.171435 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.852526D-01
MO Center= -2.8D-01, 3.7D-01, 3.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.258179 13 O pz 95 0.220042 7 C pz
35 -0.215978 3 C pz 50 -0.197739 4 C pz
200 -0.196260 14 O pz 80 0.187658 6 C pz
123 0.180383 9 O px 189 0.179404 13 O pz
183 0.173107 13 O px
Vector 45 Occ=2.000000D+00 E=-2.840040D-01
MO Center= -4.6D-01, -1.8D+00, -5.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.359660 10 O px 125 0.304573 9 O pz
140 -0.255457 10 O pz 142 0.243326 10 O px
129 0.216382 9 O pz 123 -0.204426 9 O px
144 -0.179615 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.804453D-01
MO Center= -7.1D-01, 1.4D+00, -2.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.348978 14 O pz 185 0.329425 13 O pz
204 -0.243987 14 O pz 198 -0.242355 14 O px
189 0.230961 13 O pz 123 -0.188096 9 O px
140 -0.177978 10 O pz 202 -0.163213 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700696D-01
MO Center= -8.1D-01, 1.6D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.325260 9 O py 184 -0.300562 13 O py
199 -0.256621 14 O py 139 0.230272 10 O py
128 0.227324 9 O py 188 -0.208368 13 O py
203 -0.181073 14 O py 143 0.165719 10 O py
36 -0.161000 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600342D-01
MO Center= -6.3D-01, -1.7D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.290527 9 O py 139 0.286503 10 O py
199 0.273711 14 O py 184 0.212014 13 O py
128 0.207319 9 O py 143 0.205772 10 O py
198 -0.200667 14 O px 203 0.195060 14 O py
94 0.179798 7 C py 34 0.169462 3 C py
Vector 49 Occ=2.000000D+00 E=-2.452485D-01
MO Center= -8.2D-01, 1.1D+00, 7.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.415905 13 O py 198 0.313273 14 O px
188 0.281829 13 O py 124 0.236437 9 O py
202 0.218025 14 O px 128 0.160295 9 O py
138 -0.158026 10 O px
Vector 50 Occ=2.000000D+00 E=-2.434778D-01
MO Center= -3.7D-01, -9.5D-01, -2.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.296139 9 O py 138 -0.239672 10 O px
184 -0.227994 13 O py 139 -0.213654 10 O py
128 0.200645 9 O py 140 -0.198149 10 O pz
80 0.193486 6 C pz 198 -0.174552 14 O px
142 -0.164359 10 O px 125 -0.157892 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.302327D-01
MO Center= 9.7D-01, -1.4D-02, -5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.339349 11 O pz 20 0.295531 2 C pz
159 0.267966 11 O pz 65 -0.243118 5 C pz
50 -0.222400 4 C pz 24 0.207006 2 C pz
80 -0.189641 6 C pz 54 -0.174720 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.301836D-01
MO Center= -2.0D-01, 7.7D-01, 6.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313413 12 N pz 185 -0.264938 13 O pz
200 -0.249804 14 O pz 54 -0.239632 4 C pz
80 0.239215 6 C pz 84 0.237832 6 C pz
174 0.236378 12 N pz 50 -0.227003 4 C pz
189 -0.218910 13 O pz 204 -0.210631 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.216884D-01
MO Center= -6.8D-01, -1.1D+00, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.301385 8 N pz 108 -0.262216 8 N px
114 0.254579 8 N pz 140 -0.238219 10 O pz
125 -0.232452 9 O pz 170 0.228746 12 N pz
20 -0.222110 2 C pz 24 -0.209012 2 C pz
123 0.203331 9 O px 144 -0.195693 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.622098D-02
MO Center= 2.9D-01, -3.6D-01, -5.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418156 7 C pz 95 0.393906 7 C pz
54 0.359611 4 C pz 50 0.282222 4 C pz
39 -0.224083 3 C pz 84 -0.211827 6 C pz
35 -0.201784 3 C pz 24 -0.194540 2 C pz
110 -0.190147 8 N pz 65 -0.180989 5 C pz
Vector 55 Occ=0.000000D+00 E=-5.154968D-02
MO Center= 4.9D-01, 5.3D-01, 3.5D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.381316 5 C pz 65 0.372915 5 C pz
39 -0.342090 3 C pz 35 -0.321482 3 C pz
24 0.308177 2 C pz 84 -0.307775 6 C pz
20 0.290994 2 C pz 170 0.259219 12 N pz
80 -0.238089 6 C pz 174 0.197619 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.427224D-03
MO Center= 3.5D+00, 1.1D+00, -5.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285455 20 H s 156 -0.956459 11 O s
53 -0.577872 4 C py 218 0.490909 18 H s
158 -0.434654 11 O py 66 -0.357504 5 C s
154 -0.305542 11 O py 67 0.287628 5 C px
68 -0.251312 5 C py 38 0.188049 3 C py
Vector 57 Occ=0.000000D+00 E= 2.851586D-02
MO Center= 4.0D-01, 2.2D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.812442 8 N s 171 0.794605 12 N s
96 -0.633787 7 C s 218 0.633281 18 H s
220 0.601200 19 H s 66 -0.552590 5 C s
36 -0.538152 3 C s 6 0.529729 1 C s
156 0.324639 11 O s 51 -0.320389 4 C s
Vector 58 Occ=0.000000D+00 E= 6.878704D-02
MO Center= 4.9D-01, 6.9D-02, 2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.572211 16 H s 69 0.452300 5 C pz
54 -0.431414 4 C pz 84 -0.424995 6 C pz
65 0.356931 5 C pz 39 0.354233 3 C pz
99 0.332996 7 C pz 9 -0.322871 1 C pz
80 -0.284853 6 C pz 218 0.286159 18 H s
Vector 59 Occ=0.000000D+00 E= 8.309610D-02
MO Center= 5.7D-02, 3.9D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.985548 18 H s 212 0.872704 15 H s
6 -0.826017 1 C s 111 -0.690454 8 N s
171 0.527525 12 N s 53 -0.518795 4 C py
220 -0.491144 19 H s 51 -0.478130 4 C s
81 0.369828 6 C s 8 -0.365991 1 C py
Vector 60 Occ=0.000000D+00 E= 9.404327D-02
MO Center= 3.1D-01, -5.0D-01, 1.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.348360 19 H s 6 -1.032213 1 C s
83 0.764442 6 C py 171 -0.716078 12 N s
38 0.647912 3 C py 216 0.564450 17 H s
214 0.548303 16 H s 82 -0.531814 6 C px
218 0.532647 18 H s 212 0.415362 15 H s
Vector 61 Occ=0.000000D+00 E= 1.045410D-01
MO Center= -1.2D+00, 2.1D-01, 3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.569470 1 C s 212 -1.118107 15 H s
214 -0.990720 16 H s 111 -0.854991 8 N s
218 0.784588 18 H s 8 0.470040 1 C py
7 -0.405419 1 C px 171 -0.395635 12 N s
21 -0.388661 2 C s 53 -0.386435 4 C py
Vector 62 Occ=0.000000D+00 E= 1.387860D-01
MO Center= -1.7D+00, -2.0D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.522076 17 H s 6 -0.929322 1 C s
96 0.915243 7 C s 171 0.901806 12 N s
8 0.882655 1 C py 36 -0.790056 3 C s
212 -0.568039 15 H s 51 0.463929 4 C s
82 0.376197 6 C px 220 -0.368874 19 H s
Vector 63 Occ=0.000000D+00 E= 1.469334D-01
MO Center= -1.2D+00, 4.2D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.182282 16 H s 212 -1.097860 15 H s
9 -1.049700 1 C pz 51 -0.877312 4 C s
218 0.725926 18 H s 81 0.559935 6 C s
96 -0.550543 7 C s 220 -0.550262 19 H s
171 -0.451584 12 N s 111 0.393391 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488618D-01
MO Center= -1.4D-01, -6.8D-01, 6.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.153188 8 N s 220 -1.150225 19 H s
81 0.901797 6 C s 214 -0.878898 16 H s
51 -0.771537 4 C s 83 -0.758480 6 C py
218 0.687230 18 H s 9 0.678010 1 C pz
216 0.675068 17 H s 98 0.659541 7 C py
Vector 65 Occ=0.000000D+00 E= 1.679309D-01
MO Center= 6.2D-01, 3.8D-01, -2.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.399490 2 C px 67 1.217960 5 C px
7 1.120932 1 C px 6 0.986038 1 C s
218 0.920015 18 H s 53 -0.798061 4 C py
83 0.770271 6 C py 38 0.746566 3 C py
98 -0.690577 7 C py 222 -0.592553 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693973D-01
MO Center= 1.9D-01, 1.1D-01, -1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.838677 2 C s 66 1.763530 5 C s
36 -0.959851 3 C s 96 -0.867196 7 C s
7 -0.756302 1 C px 81 -0.686891 6 C s
82 -0.676198 6 C px 52 -0.622885 4 C px
171 0.571764 12 N s 156 -0.535425 11 O s
Vector 67 Occ=0.000000D+00 E= 2.026810D-01
MO Center= -4.6D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.064283 8 N py 82 0.922730 6 C px
98 0.877386 7 C py 6 -0.837173 1 C s
111 -0.741690 8 N s 141 0.744411 10 O s
97 0.714490 7 C px 126 0.674831 9 O s
68 0.662345 5 C py 22 -0.646366 2 C px
Vector 68 Occ=0.000000D+00 E= 2.116533D-01
MO Center= -9.2D-01, 1.7D+00, 5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.945383 12 N s 173 0.905939 12 N py
186 -0.819076 13 O s 36 0.743577 3 C s
81 0.733543 6 C s 6 0.685094 1 C s
37 -0.680466 3 C px 201 -0.643565 14 O s
66 -0.602009 5 C s 51 0.587346 4 C s
Vector 69 Occ=0.000000D+00 E= 2.316883D-01
MO Center= 2.2D-01, 1.9D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.979226 5 C s 22 1.624932 2 C px
36 -1.602793 3 C s 6 1.546279 1 C s
7 1.263760 1 C px 83 -1.258833 6 C py
52 -1.212931 4 C px 37 -1.162628 3 C px
21 -1.057749 2 C s 67 -0.922949 5 C px
Vector 70 Occ=0.000000D+00 E= 2.413840D-01
MO Center= 2.2D-01, -4.4D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.936860 7 C s 82 1.380372 6 C px
36 -1.071830 3 C s 97 1.009684 7 C px
81 -0.899714 6 C s 53 -0.797187 4 C py
218 0.781401 18 H s 51 0.770392 4 C s
66 -0.761919 5 C s 52 -0.723917 4 C px
Vector 71 Occ=0.000000D+00 E= 2.621884D-01
MO Center= 1.5D-01, 7.9D-01, 1.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.568678 5 C s 96 -1.349116 7 C s
82 -0.927954 6 C px 38 -0.752973 3 C py
201 0.754011 14 O s 156 -0.668384 11 O s
172 -0.641674 12 N px 22 -0.634839 2 C px
98 0.623195 7 C py 173 -0.620495 12 N py
Vector 72 Occ=0.000000D+00 E= 2.744970D-01
MO Center= -3.6D-01, -1.1D+00, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.846948 3 C s 52 1.087701 4 C px
96 -0.885465 7 C s 114 0.866076 8 N pz
126 0.867597 9 O s 23 -0.828054 2 C py
112 0.781496 8 N px 66 -0.706433 5 C s
141 -0.707425 10 O s 81 -0.666420 6 C s
Vector 73 Occ=0.000000D+00 E= 3.402843D-01
MO Center= 6.2D-01, -4.0D-01, -4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.642507 6 C s 97 -1.719200 7 C px
51 -1.558836 4 C s 23 1.528631 2 C py
68 1.490346 5 C py 36 -1.222803 3 C s
37 1.032282 3 C px 83 0.835592 6 C py
113 -0.752759 8 N py 141 -0.736300 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717422D-01
MO Center= -1.0D-03, -5.6D-02, -8.9D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.949456 4 C s 22 2.991776 2 C px
81 2.984787 6 C s 96 -2.937073 7 C s
66 -2.893341 5 C s 67 2.849689 5 C px
37 -2.696528 3 C px 36 -2.644486 3 C s
83 2.472419 6 C py 98 -2.415166 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817916D-01
MO Center= -3.3D-02, 1.3D-01, -1.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.612386 2 C s 38 2.983547 3 C py
22 2.673160 2 C px 66 -2.011810 5 C s
98 -1.868171 7 C py 37 1.822105 3 C px
52 1.581465 4 C px 23 1.566161 2 C py
53 -1.425583 4 C py 172 -1.356732 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870912D-01
MO Center= 5.5D-01, 1.4D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.052947 7 C px 23 2.914913 2 C py
82 -2.910398 6 C px 68 -2.416094 5 C py
52 2.016397 4 C px 53 -1.735090 4 C py
37 1.612811 3 C px 98 1.414027 7 C py
38 1.233350 3 C py 83 -1.170099 6 C py
Vector 77 Occ=0.000000D+00 E= 4.375127D-01
MO Center= 3.1D-01, -6.9D-02, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.441358 2 C py 37 -0.435093 3 C px
20 0.425032 2 C pz 95 0.426128 7 C pz
50 0.414322 4 C pz 80 0.376867 6 C pz
35 0.366195 3 C pz 99 -0.365446 7 C pz
97 0.348133 7 C px 65 0.332219 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.466846D-01
MO Center= -7.6D-01, 2.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.253158 7 C s 36 1.188209 3 C s
38 1.030476 3 C py 173 0.961853 12 N py
37 -0.885335 3 C px 113 0.849233 8 N py
97 0.805418 7 C px 98 0.765484 7 C py
8 0.616907 1 C py 23 -0.575929 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489684D-01
MO Center= 3.0D-01, -6.9D-02, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.152367 2 C s 96 0.788125 7 C s
98 -0.782012 7 C py 22 0.720434 2 C px
66 0.582100 5 C s 113 -0.561651 8 N py
92 -0.526288 7 C s 36 0.517219 3 C s
38 0.515593 3 C py 32 -0.460454 3 C s
Vector 80 Occ=0.000000D+00 E= 4.754430D-01
MO Center= 8.8D-01, -2.3D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.307831 5 C px 81 1.558221 6 C s
51 1.507062 4 C s 36 -1.410140 3 C s
156 -1.137886 11 O s 96 -1.069716 7 C s
53 -0.978624 4 C py 83 0.933002 6 C py
82 -0.846952 6 C px 21 0.618630 2 C s
Vector 81 Occ=0.000000D+00 E= 4.852588D-01
MO Center= -2.3D-01, -2.1D-01, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.962191 5 C px 9 0.840935 1 C pz
96 -0.735208 7 C s 53 -0.659010 4 C py
51 0.646356 4 C s 38 0.624156 3 C py
81 0.582930 6 C s 98 0.471976 7 C py
82 -0.465931 6 C px 156 -0.450381 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955191D-01
MO Center= 2.2D-01, -1.3D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.849489 7 C py 52 0.628245 4 C px
21 -0.523538 2 C s 7 0.500457 1 C px
96 0.497882 7 C s 38 -0.480597 3 C py
37 0.446526 3 C px 113 0.437561 8 N py
36 0.428095 3 C s 82 0.411865 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110819D-01
MO Center= 5.3D-01, 2.0D-02, -1.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.610218 6 C pz 80 0.557408 6 C pz
51 -0.494188 4 C s 54 0.416795 4 C pz
52 0.383426 4 C px 82 0.383993 6 C px
81 -0.375122 6 C s 35 -0.372569 3 C pz
50 -0.365854 4 C pz 173 -0.361217 12 N py
center of mass
--------------
x = 0.03196243 y = -0.01042099 z = -0.05672968
moments of inertia (a.u.)
------------------
3191.547197063483 29.336364342584 15.755341134784
29.336364342584 1913.870891633819 -78.748787481928
15.755341134784 -78.748787481928 4905.176057403685
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.216592 -0.760897 -0.760897 2.738386
1 0 1 0 0.480684 0.364209 0.364209 -0.247734
1 0 0 1 0.035389 2.821725 2.821725 -5.608061
2 2 0 0 -52.164771 -518.089304 -518.089304 984.013836
2 1 1 0 4.667453 6.197914 6.197914 -7.728376
2 1 0 1 -0.423688 4.536939 4.536939 -9.497566
2 0 2 0 -71.468310 -819.274804 -819.274804 1567.081299
2 0 1 1 0.159745 -19.564596 -19.564596 39.288936
2 0 0 2 -58.787557 -55.990485 -55.990485 53.193413
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.342870 -0.132474 0.077085 -0.000055 0.000104 -0.000317
2 C -1.491931 -0.045026 -0.032594 0.000518 -0.000603 0.000322
3 C -0.072923 2.225114 0.012705 0.000359 -0.000776 -0.000460
4 C 2.569577 2.335404 -0.075345 0.000210 0.000200 -0.000069
5 C 3.973433 0.094585 -0.112632 -0.000268 0.000467 0.000397
6 C 2.683464 -2.220786 -0.099846 -0.000307 -0.000477 -0.000443
7 C 0.044489 -2.236190 -0.122960 0.000216 0.000597 0.000126
8 N -1.071213 -4.818180 -0.249419 -0.000761 -0.000669 -0.000060
9 O -2.849003 -5.177049 -1.730064 0.000370 0.000196 0.000119
10 O -0.068250 -6.456277 1.088058 0.000288 0.000393 -0.000071
11 O 6.546553 0.026023 -0.167260 0.000056 -0.000263 -0.000565
12 N -1.330102 4.737677 0.160159 0.000783 0.000574 0.000386
13 O -3.474015 4.852250 1.097221 -0.000574 0.000141 0.000139
14 O -0.125893 6.581408 -0.648126 -0.000145 0.000017 -0.000189
15 H -5.187560 1.202726 -1.277576 -0.000131 -0.000251 -0.000136
16 H -5.012280 0.449195 1.961920 -0.000050 0.000045 0.000387
17 H -5.043572 -2.030784 -0.360526 -0.000092 0.000056 -0.000232
18 H 3.466786 4.196717 -0.110794 -0.000144 0.000069 0.000050
19 H 3.726241 -4.000395 -0.074545 -0.000119 0.000010 0.000327
20 H 7.183405 1.763727 -0.118844 -0.000155 0.000170 0.000288
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -754.98369830 -4.8D-05 0.00064 0.00017 0.01604 0.06328 189.8
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 1.51048 0.00032
2 Stretch 1 15 1.10132 -0.00002
3 Stretch 1 16 1.10230 0.00038
4 Stretch 1 17 1.09555 0.00003
5 Stretch 2 3 1.41689 0.00030
6 Stretch 2 7 1.41697 -0.00044
7 Stretch 3 4 1.40034 -0.00033
8 Stretch 3 12 1.48879 0.00064
9 Stretch 4 5 1.39942 -0.00028
10 Stretch 4 18 1.09358 -0.00000
11 Stretch 5 6 1.40258 0.00028
12 Stretch 5 11 1.36243 -0.00009
13 Stretch 6 7 1.39656 -0.00039
14 Stretch 6 19 1.09157 -0.00006
15 Stretch 7 8 1.48994 0.00011
16 Stretch 8 9 1.23896 -0.00039
17 Stretch 8 10 1.23856 -0.00019
18 Stretch 11 20 0.97970 0.00011
19 Stretch 12 13 1.23963 0.00059
20 Stretch 12 14 1.24135 0.00001
21 Bend 1 2 3 123.68686 0.00008
22 Bend 1 2 7 123.32051 -0.00007
23 Bend 2 1 15 111.14392 0.00010
24 Bend 2 1 16 110.31538 -0.00004
25 Bend 2 1 17 110.97852 0.00002
26 Bend 2 3 4 124.33206 0.00005
27 Bend 2 3 12 121.41654 0.00025
28 Bend 2 7 6 124.65856 0.00009
29 Bend 2 7 8 121.63900 0.00007
30 Bend 3 2 7 112.97203 -0.00001
31 Bend 3 4 5 119.68648 -0.00015
32 Bend 3 4 18 118.14108 -0.00001
33 Bend 3 12 13 118.26868 0.00008
34 Bend 3 12 14 117.03126 0.00001
35 Bend 4 3 12 114.25139 -0.00031
36 Bend 4 5 6 118.80160 0.00005
37 Bend 4 5 11 123.60136 -0.00006
38 Bend 5 4 18 122.17241 0.00016
39 Bend 5 6 7 119.45367 -0.00003
40 Bend 5 6 19 120.50886 0.00007
41 Bend 5 11 20 108.55664 -0.00021
42 Bend 6 5 11 117.59684 0.00001
43 Bend 6 7 8 113.70235 -0.00016
44 Bend 7 6 19 120.03742 -0.00004
45 Bend 7 8 9 118.02492 0.00003
46 Bend 7 8 10 116.50947 -0.00029
47 Bend 9 8 10 125.41449 0.00025
48 Bend 13 12 14 124.69491 -0.00008
49 Bend 15 1 16 106.22393 0.00004
50 Bend 15 1 17 108.25864 -0.00015
51 Bend 16 1 17 109.78809 0.00003
52 Torsion 1 2 3 4 179.67812 0.00006
53 Torsion 1 2 3 12 -0.36588 0.00009
54 Torsion 1 2 7 6 -176.68717 -0.00006
55 Torsion 1 2 7 8 3.19705 -0.00007
56 Torsion 2 3 4 5 -2.63501 0.00000
57 Torsion 2 3 4 18 177.42701 0.00001
58 Torsion 2 3 12 13 24.55185 -0.00006
59 Torsion 2 3 12 14 -156.23454 0.00011
60 Torsion 2 7 6 5 -3.29960 0.00002
61 Torsion 2 7 6 19 176.77955 -0.00006
62 Torsion 2 7 8 9 44.57053 0.00006
63 Torsion 2 7 8 10 -137.88795 -0.00008
64 Torsion 3 2 1 15 48.13754 0.00005
65 Torsion 3 2 1 16 -69.41811 -0.00005
66 Torsion 3 2 1 17 168.67239 -0.00007
67 Torsion 3 2 7 6 1.71506 -0.00003
68 Torsion 3 2 7 8 -178.40071 -0.00004
69 Torsion 3 4 5 6 0.97469 -0.00001
70 Torsion 3 4 5 11 -179.18860 -0.00004
71 Torsion 4 3 2 7 1.28266 0.00003
72 Torsion 4 3 12 13 -155.48801 -0.00003
73 Torsion 4 3 12 14 23.72561 0.00014
74 Torsion 4 5 6 7 1.80633 0.00000
75 Torsion 4 5 6 19 -178.27320 0.00009
76 Torsion 4 5 11 20 1.82727 0.00014
77 Torsion 5 4 3 12 177.40617 -0.00003
78 Torsion 5 6 7 8 176.80805 0.00003
79 Torsion 6 5 4 18 -179.08993 -0.00002
80 Torsion 6 5 11 20 -178.33419 0.00012
81 Torsion 6 7 8 9 -135.53348 0.00006
82 Torsion 6 7 8 10 42.00804 -0.00008
83 Torsion 7 2 1 15 -133.63043 0.00008
84 Torsion 7 2 1 16 108.81392 -0.00001
85 Torsion 7 2 1 17 -13.09558 -0.00003
86 Torsion 7 2 3 12 -178.76134 0.00006
87 Torsion 7 6 5 11 -178.04020 0.00003
88 Torsion 8 7 6 19 -3.11280 -0.00005
89 Torsion 11 5 4 18 0.74678 -0.00004
90 Torsion 11 5 6 19 1.88027 0.00011
91 Torsion 12 3 4 18 -2.53180 -0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 184.3
Time prior to 1st pass: 184.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9836886741 -1.64D+03 7.98D-05 8.46D-05 185.2
d= 0,ls=0.0,diis 2 -754.9837088191 -2.01D-05 3.08D-05 1.09D-05 186.2
d= 0,ls=0.0,diis 3 -754.9837015844 7.23D-06 2.77D-05 8.14D-05 187.1
d= 0,ls=0.0,diis 4 -754.9837090603 -7.48D-06 8.74D-06 8.35D-06 188.0
d= 0,ls=0.0,diis 5 -754.9837098972 -8.37D-07 2.22D-06 5.56D-07 189.0
Total DFT energy = -754.983709897179
One electron energy = -2791.942468099474
Coulomb energy = 1245.612728039230
Exchange-Corr. energy = -95.869203473705
Nuclear repulsion energy = 887.215233636770
Numeric. integr. density = 102.000014841495
Total iterative time = 4.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912417D+00
MO Center= -2.3D+00, -7.1D-02, 4.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136298D+00
MO Center= -6.6D-01, -2.8D+00, -1.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351058 8 N s 111 0.243269 8 N s
122 0.232452 9 O s 137 0.233026 10 O s
126 0.194279 9 O s 141 0.189858 10 O s
106 -0.163738 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134567D+00
MO Center= -8.3D-01, 2.7D+00, 1.0D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351237 12 N s 171 0.240229 12 N s
182 0.233957 13 O s 197 0.231129 14 O s
186 0.195611 13 O s 201 0.188820 14 O s
166 -0.163538 12 N s
Vector 17 Occ=2.000000D+00 E=-1.008925D+00
MO Center= 3.2D+00, 1.6D-01, -7.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469214 11 O s 152 0.437364 11 O s
151 -0.201072 11 O s 62 0.158924 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744745D-01
MO Center= -7.0D-01, -2.9D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316447 9 O s 137 -0.314591 10 O s
126 0.300768 9 O s 141 -0.297591 10 O s
108 -0.217651 8 N px 110 -0.218593 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.721664D-01
MO Center= -8.5D-01, 2.8D+00, 1.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314223 13 O s 197 -0.314338 14 O s
201 -0.308850 14 O s 186 0.306658 13 O s
168 -0.262237 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357545D-01
MO Center= 2.9D-01, 3.0D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202561 7 C s 32 0.201433 3 C s
17 0.194197 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659280D-01
MO Center= 7.0D-02, 1.7D-02, -3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.225978 3 C s 92 -0.222849 7 C s
109 -0.168796 8 N py 169 -0.168391 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391695D-01
MO Center= 5.4D-01, -1.6D-02, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225272 5 C s 17 -0.195152 2 C s
77 0.160713 6 C s 47 0.158593 4 C s
66 0.156062 5 C s
Vector 23 Occ=2.000000D+00 E=-6.862887D-01
MO Center= -7.8D-01, -5.6D-02, -8.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206163 1 C s 6 0.201055 1 C s
111 -0.167096 8 N s 109 -0.165334 8 N py
171 -0.163869 12 N s 17 0.162952 2 C s
169 0.158035 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543413D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240754 4 C s 51 0.216008 4 C s
77 -0.215685 6 C s 64 0.208564 5 C py
81 -0.183417 6 C s 171 -0.179421 12 N s
33 0.150891 3 C px
Vector 25 Occ=2.000000D+00 E=-6.274087D-01
MO Center= -5.6D-01, -1.4D-01, -1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248697 1 C s 2 0.231328 1 C s
18 -0.195358 2 C px 94 -0.173162 7 C py
34 0.156292 3 C py
Vector 26 Occ=2.000000D+00 E=-5.775372D-01
MO Center= 1.2D+00, -3.6D-01, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267432 11 O px 93 0.187844 7 C px
154 0.180973 11 O py 81 0.168332 6 C s
62 -0.159300 5 C s 6 0.157154 1 C s
221 0.152709 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431750D-01
MO Center= -2.5D-01, 7.4D-01, 2.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317468 12 N s 186 -0.267051 13 O s
201 -0.262233 14 O s 167 0.204255 12 N s
111 -0.185936 8 N s 19 -0.183921 2 C py
141 0.176725 10 O s 197 -0.162851 14 O s
182 -0.160232 13 O s 32 -0.157742 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230957D-01
MO Center= 3.0D-01, -6.1D-01, -4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.258290 10 O s 111 0.242532 8 N s
126 -0.234391 9 O s 186 -0.186555 13 O s
63 -0.177993 5 C px 153 0.160513 11 O px
49 -0.158338 4 C py 107 0.154549 8 N s
154 0.150380 11 O py
Vector 29 Occ=2.000000D+00 E=-5.026209D-01
MO Center= -8.8D-02, -2.4D-01, -9.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216071 8 N px 170 -0.180747 12 N pz
33 -0.174248 3 C px 125 -0.166082 9 O pz
48 0.162923 4 C px 110 -0.163634 8 N pz
126 0.161070 9 O s 64 0.159811 5 C py
Vector 30 Occ=2.000000D+00 E=-4.890218D-01
MO Center= -2.9D-01, 2.3D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.243754 12 N py 110 0.234604 8 N pz
201 0.197691 14 O s 108 -0.186959 8 N px
170 -0.169113 12 N pz 200 -0.157051 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831176D-01
MO Center= -1.7D-01, 1.7D+00, -9.4D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.315832 12 N pz 201 0.216778 14 O s
198 0.191063 14 O px 48 0.187383 4 C px
174 0.171587 12 N pz 185 0.164027 13 O pz
169 -0.157316 12 N py 33 -0.154178 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754820D-01
MO Center= -3.8D-01, 1.2D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.235731 12 N pz 126 0.212402 9 O s
109 0.206958 8 N py 19 0.177806 2 C py
123 -0.172657 9 O px 186 -0.171265 13 O s
94 -0.168260 7 C py 183 0.163555 13 O px
49 -0.158139 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677323D-01
MO Center= 5.8D-02, -1.6D+00, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.317308 10 O s 110 -0.271092 8 N pz
139 -0.215043 10 O py 126 -0.194445 9 O s
123 0.182585 9 O px 137 0.158583 10 O s
138 0.155198 10 O px 79 0.150081 6 C py
109 0.150149 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646197D-01
MO Center= 4.2D-02, -5.9D-01, -6.8D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.191534 9 O s 108 0.186461 8 N px
168 0.186365 12 N px 186 0.185397 13 O s
141 -0.179667 10 O s 78 -0.167719 6 C px
81 -0.163993 6 C s 183 -0.157675 13 O px
219 -0.154072 19 H s
Vector 35 Occ=2.000000D+00 E=-4.500173D-01
MO Center= -3.9D-01, 1.6D+00, 3.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256078 12 N px 201 -0.236832 14 O s
186 0.228032 13 O s 199 -0.225779 14 O py
183 -0.214872 13 O px 21 0.164040 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374405D-01
MO Center= 1.2D-01, -1.1D+00, -8.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241200 8 N px 78 0.226023 6 C px
93 -0.214171 7 C px 125 -0.191891 9 O pz
153 0.188121 11 O px 19 -0.165102 2 C py
140 -0.165729 10 O pz 64 -0.155577 5 C py
63 -0.153704 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026589D-01
MO Center= 7.2D-01, 5.6D-02, -1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258006 5 C pz 155 0.257107 11 O pz
5 0.187440 1 C pz 20 0.170948 2 C pz
159 0.166511 11 O pz 80 0.158272 6 C pz
50 0.155380 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923451D-01
MO Center= 9.8D-01, -1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238230 6 C py 154 -0.210709 11 O py
4 0.190508 1 C py 49 0.184219 4 C py
64 -0.161434 5 C py 219 -0.161077 19 H s
153 0.159397 11 O px 217 0.156741 18 H s
Vector 39 Occ=2.000000D+00 E=-3.821012D-01
MO Center= -3.1D-01, 9.7D-02, 4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.328942 1 C pz 155 -0.279353 11 O pz
65 -0.214148 5 C pz 159 -0.188124 11 O pz
213 0.171830 16 H s 9 0.165455 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673176D-01
MO Center= -4.3D-01, -3.9D-03, 7.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344782 2 C px 3 0.323325 1 C px
78 -0.201703 6 C px 7 0.184027 1 C px
93 0.171221 7 C px 51 0.157251 4 C s
Vector 41 Occ=2.000000D+00 E=-3.529668D-01
MO Center= -1.5D+00, -1.5D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.361910 1 C py 215 -0.224379 17 H s
216 -0.184095 17 H s 8 0.177456 1 C py
33 0.173545 3 C px 211 0.163522 15 H s
19 -0.150937 2 C py
Vector 42 Occ=2.000000D+00 E=-3.523961D-01
MO Center= 2.1D+00, -1.2D-03, -5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.351922 11 O py 153 -0.231672 11 O px
64 -0.216808 5 C py 158 0.215788 11 O py
156 -0.200288 11 O s 79 0.194567 6 C py
51 -0.187264 4 C s 49 0.184549 4 C py
157 -0.175651 11 O px 48 -0.165195 4 C px
Vector 43 Occ=2.000000D+00 E=-3.225565D-01
MO Center= 5.2D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348852 11 O pz 159 0.252796 11 O pz
95 -0.223427 7 C pz 35 -0.211872 3 C pz
5 0.199166 1 C pz 20 -0.171052 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.852419D-01
MO Center= -2.8D-01, 4.1D-01, 4.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.260676 13 O pz 95 0.221447 7 C pz
35 -0.217116 3 C pz 50 -0.198655 4 C pz
200 -0.197616 14 O pz 80 0.188904 6 C pz
189 0.181085 13 O pz 123 0.174308 9 O px
183 0.173849 13 O px
Vector 45 Occ=2.000000D+00 E=-2.838626D-01
MO Center= -4.7D-01, -1.8D+00, -5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.356583 10 O px 125 0.303138 9 O pz
140 -0.254530 10 O pz 142 0.241290 10 O px
129 0.215395 9 O pz 123 -0.203985 9 O px
144 -0.178954 10 O pz 198 0.151420 14 O px
Vector 46 Occ=2.000000D+00 E=-2.804227D-01
MO Center= -7.0D-01, 1.3D+00, -3.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.345474 14 O pz 185 0.324567 13 O pz
204 -0.241574 14 O pz 198 -0.238925 14 O px
189 0.227504 13 O pz 123 -0.193495 9 O px
140 -0.183830 10 O pz 202 -0.160796 14 O px
125 0.150791 9 O pz
Vector 47 Occ=2.000000D+00 E=-2.701072D-01
MO Center= -8.1D-01, 1.6D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.323838 9 O py 184 -0.301440 13 O py
199 -0.256721 14 O py 139 0.231062 10 O py
128 0.226383 9 O py 188 -0.208960 13 O py
203 -0.181088 14 O py 143 0.166247 10 O py
36 -0.161448 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600830D-01
MO Center= -6.4D-01, -1.7D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.290737 9 O py 139 0.286082 10 O py
199 0.273470 14 O py 184 0.212658 13 O py
128 0.207463 9 O py 143 0.205469 10 O py
198 -0.200252 14 O px 203 0.194837 14 O py
94 0.179583 7 C py 34 0.169271 3 C py
Vector 49 Occ=2.000000D+00 E=-2.452041D-01
MO Center= -8.4D-01, 1.4D+00, 7.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.427181 13 O py 198 0.323868 14 O px
188 0.289504 13 O py 202 0.225119 14 O px
124 0.219073 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433511D-01
MO Center= -3.5D-01, -1.2D+00, -3.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.309527 9 O py 138 -0.249195 10 O px
139 -0.218898 10 O py 128 0.209775 9 O py
140 -0.205142 10 O pz 184 -0.203704 13 O py
80 0.197640 6 C pz 142 -0.171044 10 O px
125 -0.162528 9 O pz 198 -0.156685 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302851D-01
MO Center= 9.7D-01, -1.9D-02, -5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338863 11 O pz 20 0.295347 2 C pz
159 0.267566 11 O pz 65 -0.242769 5 C pz
50 -0.223106 4 C pz 24 0.206912 2 C pz
80 -0.188177 6 C pz 54 -0.175263 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.302700D-01
MO Center= -1.9D-01, 7.6D-01, 4.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.312810 12 N pz 185 -0.264668 13 O pz
200 -0.249296 14 O pz 54 -0.240071 4 C pz
80 0.239586 6 C pz 84 0.237973 6 C pz
174 0.235706 12 N pz 50 -0.227373 4 C pz
189 -0.218728 13 O pz 204 -0.210256 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217344D-01
MO Center= -6.9D-01, -1.0D+00, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300661 8 N pz 108 -0.261576 8 N px
114 0.254026 8 N pz 140 -0.237757 10 O pz
125 -0.231773 9 O pz 170 0.229894 12 N pz
20 -0.222699 2 C pz 24 -0.209557 2 C pz
123 0.202867 9 O px 144 -0.195289 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.625799D-02
MO Center= 3.0D-01, -3.7D-01, -5.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418336 7 C pz 95 0.394429 7 C pz
54 0.359753 4 C pz 50 0.282443 4 C pz
39 -0.218850 3 C pz 84 -0.207549 6 C pz
24 -0.199111 2 C pz 35 -0.196873 3 C pz
110 -0.190569 8 N pz 65 -0.186143 5 C pz
Vector 55 Occ=0.000000D+00 E=-5.153038D-02
MO Center= 4.8D-01, 5.4D-01, 1.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.378770 5 C pz 65 0.370301 5 C pz
39 -0.345457 3 C pz 35 -0.324345 3 C pz
84 -0.310857 6 C pz 24 0.305186 2 C pz
20 0.288311 2 C pz 170 0.262036 12 N pz
80 -0.240398 6 C pz 174 0.200024 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.371097D-03
MO Center= 3.5D+00, 1.1D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285423 20 H s 156 -0.957756 11 O s
53 -0.577194 4 C py 218 0.490367 18 H s
158 -0.434691 11 O py 66 -0.355252 5 C s
154 -0.305523 11 O py 67 0.288473 5 C px
68 -0.250243 5 C py 38 0.188698 3 C py
Vector 57 Occ=0.000000D+00 E= 2.871181D-02
MO Center= 4.1D-01, 2.0D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.812047 8 N s 171 0.792474 12 N s
96 -0.635870 7 C s 218 0.637300 18 H s
220 0.604959 19 H s 66 -0.556357 5 C s
36 -0.537893 3 C s 6 0.530350 1 C s
156 0.323741 11 O s 51 -0.320801 4 C s
Vector 58 Occ=0.000000D+00 E= 6.882362D-02
MO Center= 4.9D-01, 6.9D-02, 2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.575591 16 H s 69 0.453276 5 C pz
54 -0.432416 4 C pz 84 -0.426498 6 C pz
39 0.355881 3 C pz 65 0.357655 5 C pz
99 0.333698 7 C pz 9 -0.324008 1 C pz
80 -0.285542 6 C pz 218 0.285659 18 H s
Vector 59 Occ=0.000000D+00 E= 8.318333D-02
MO Center= 6.6D-02, 3.8D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.981950 18 H s 212 0.868872 15 H s
6 -0.819161 1 C s 111 -0.690301 8 N s
171 0.534975 12 N s 53 -0.515720 4 C py
220 -0.508256 19 H s 51 -0.481587 4 C s
81 0.376157 6 C s 8 -0.368325 1 C py
Vector 60 Occ=0.000000D+00 E= 9.407215D-02
MO Center= 3.1D-01, -4.9D-01, 1.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.346476 19 H s 6 -1.038916 1 C s
83 0.762996 6 C py 171 -0.714817 12 N s
38 0.648972 3 C py 216 0.564948 17 H s
214 0.543635 16 H s 82 -0.535212 6 C px
218 0.536573 18 H s 212 0.426559 15 H s
Vector 61 Occ=0.000000D+00 E= 1.046680D-01
MO Center= -1.2D+00, 2.0D-01, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.570399 1 C s 212 -1.116403 15 H s
214 -0.993362 16 H s 111 -0.860078 8 N s
218 0.782463 18 H s 8 0.470270 1 C py
7 -0.405633 1 C px 171 -0.395645 12 N s
21 -0.390923 2 C s 53 -0.385070 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390221D-01
MO Center= -1.7D+00, -2.1D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.523982 17 H s 6 -0.930991 1 C s
96 0.916375 7 C s 171 0.898725 12 N s
8 0.884521 1 C py 36 -0.785699 3 C s
212 -0.571684 15 H s 51 0.457729 4 C s
82 0.381720 6 C px 220 -0.379999 19 H s
Vector 63 Occ=0.000000D+00 E= 1.469657D-01
MO Center= -1.2D+00, 4.3D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.189541 16 H s 212 -1.099999 15 H s
9 -1.054648 1 C pz 51 -0.871458 4 C s
218 0.721971 18 H s 81 0.551041 6 C s
96 -0.548243 7 C s 220 -0.531798 19 H s
171 -0.455651 12 N s 24 0.383322 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488237D-01
MO Center= -1.1D-01, -6.8D-01, 6.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.160156 8 N s 220 -1.152317 19 H s
81 0.908278 6 C s 214 -0.868541 16 H s
51 -0.779847 4 C s 83 -0.759810 6 C py
218 0.691578 18 H s 9 0.667502 1 C pz
216 0.666045 17 H s 98 0.662379 7 C py
Vector 65 Occ=0.000000D+00 E= 1.678623D-01
MO Center= 7.5D-01, 4.3D-01, -3.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.385377 2 C px 67 1.230491 5 C px
7 1.067689 1 C px 6 0.949594 1 C s
218 0.940517 18 H s 53 -0.786825 4 C py
38 0.757745 3 C py 83 0.758813 6 C py
98 -0.709447 7 C py 222 -0.596631 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693938D-01
MO Center= 4.8D-02, 7.5D-02, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.872190 2 C s 66 1.767013 5 C s
36 -0.952987 3 C s 96 -0.874166 7 C s
7 -0.827881 1 C px 81 -0.715933 6 C s
82 -0.677707 6 C px 52 -0.602393 4 C px
171 0.580698 12 N s 6 -0.534991 1 C s
Vector 67 Occ=0.000000D+00 E= 2.028825D-01
MO Center= -4.6D-01, -1.6D+00, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.065441 8 N py 82 0.930518 6 C px
98 0.881010 7 C py 6 -0.838291 1 C s
141 0.743984 10 O s 111 -0.734331 8 N s
97 0.718869 7 C px 126 0.673089 9 O s
68 0.667521 5 C py 22 -0.651932 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118198D-01
MO Center= -9.1D-01, 1.7D+00, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.944322 12 N s 173 0.906094 12 N py
186 -0.815137 13 O s 36 0.747027 3 C s
81 0.738933 6 C s 6 0.692045 1 C s
37 -0.680070 3 C px 201 -0.645374 14 O s
66 -0.601964 5 C s 51 0.588500 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317472D-01
MO Center= 2.1D-01, 1.9D-01, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.972763 5 C s 22 1.628461 2 C px
36 -1.601087 3 C s 6 1.548993 1 C s
7 1.265045 1 C px 83 -1.256076 6 C py
52 -1.214152 4 C px 37 -1.165090 3 C px
21 -1.054843 2 C s 67 -0.920883 5 C px
Vector 70 Occ=0.000000D+00 E= 2.412530D-01
MO Center= 2.2D-01, -4.4D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.927449 7 C s 82 1.377011 6 C px
36 -1.059295 3 C s 97 1.010838 7 C px
81 -0.897779 6 C s 53 -0.797077 4 C py
218 0.781670 18 H s 51 0.769933 4 C s
66 -0.759087 5 C s 52 -0.723240 4 C px
Vector 71 Occ=0.000000D+00 E= 2.622078D-01
MO Center= 1.5D-01, 7.7D-01, 1.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.578847 5 C s 96 -1.348888 7 C s
82 -0.929382 6 C px 38 -0.754426 3 C py
201 0.747261 14 O s 156 -0.671783 11 O s
22 -0.634900 2 C px 172 -0.637901 12 N px
98 0.628739 7 C py 173 -0.617269 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741519D-01
MO Center= -3.7D-01, -1.1D+00, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.857753 3 C s 52 1.082999 4 C px
96 -0.903996 7 C s 114 0.862654 8 N pz
126 0.864604 9 O s 23 -0.838488 2 C py
112 0.780399 8 N px 66 -0.703469 5 C s
141 -0.702109 10 O s 68 -0.649745 5 C py
Vector 73 Occ=0.000000D+00 E= 3.401164D-01
MO Center= 6.2D-01, -4.0D-01, -4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.647522 6 C s 97 -1.725180 7 C px
51 -1.547582 4 C s 23 1.532040 2 C py
68 1.488258 5 C py 36 -1.234212 3 C s
37 1.027993 3 C px 83 0.836471 6 C py
113 -0.755191 8 N py 141 -0.736261 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717316D-01
MO Center= 6.4D-04, -5.3D-02, -9.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.956074 4 C s 22 3.005052 2 C px
81 2.992146 6 C s 96 -2.935569 7 C s
66 -2.906654 5 C s 67 2.858965 5 C px
37 -2.686321 3 C px 36 -2.653097 3 C s
83 2.472466 6 C py 98 -2.420866 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817528D-01
MO Center= -3.9D-02, 1.4D-01, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.616883 2 C s 38 2.959153 3 C py
22 2.658726 2 C px 66 -1.995742 5 C s
98 -1.878166 7 C py 37 1.810225 3 C px
52 1.557660 4 C px 23 1.527807 2 C py
53 -1.385931 4 C py 172 -1.362703 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870317D-01
MO Center= 5.6D-01, 1.3D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.055930 7 C px 23 2.943768 2 C py
82 -2.917299 6 C px 68 -2.433004 5 C py
52 2.053546 4 C px 53 -1.752825 4 C py
37 1.656613 3 C px 98 1.385115 7 C py
38 1.278856 3 C py 83 -1.171106 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374612D-01
MO Center= 3.1D-01, -7.0D-02, -4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.439018 2 C py 37 -0.434603 3 C px
20 0.424992 2 C pz 95 0.426039 7 C pz
50 0.414402 4 C pz 80 0.376928 6 C pz
35 0.366235 3 C pz 99 -0.365750 7 C pz
97 0.346083 7 C px 65 0.332226 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.467883D-01
MO Center= -7.6D-01, 2.8D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.251613 7 C s 36 1.193352 3 C s
38 1.037664 3 C py 173 0.965456 12 N py
37 -0.884247 3 C px 113 0.850114 8 N py
97 0.799749 7 C px 98 0.773379 7 C py
8 0.613025 1 C py 23 -0.568390 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489654D-01
MO Center= 3.0D-01, -7.4D-02, -5.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.147090 2 C s 96 0.795168 7 C s
98 -0.784581 7 C py 22 0.715428 2 C px
66 0.584150 5 C s 113 -0.565565 8 N py
92 -0.527289 7 C s 36 0.514990 3 C s
38 0.506700 3 C py 32 -0.458303 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753962D-01
MO Center= 8.8D-01, -2.2D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.304939 5 C px 81 1.553308 6 C s
51 1.504582 4 C s 36 -1.408734 3 C s
156 -1.136773 11 O s 96 -1.067521 7 C s
53 -0.974261 4 C py 83 0.931776 6 C py
82 -0.842221 6 C px 21 0.618537 2 C s
Vector 81 Occ=0.000000D+00 E= 4.851263D-01
MO Center= -2.4D-01, -2.1D-01, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.959302 5 C px 9 0.842896 1 C pz
96 -0.734682 7 C s 53 -0.656323 4 C py
51 0.646190 4 C s 38 0.621560 3 C py
81 0.581742 6 C s 82 -0.467532 6 C px
98 0.467645 7 C py 156 -0.449496 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955133D-01
MO Center= 2.2D-01, -1.3D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.852357 7 C py 52 0.628239 4 C px
21 -0.523036 2 C s 7 0.499228 1 C px
96 0.499803 7 C s 38 -0.481407 3 C py
37 0.448464 3 C px 113 0.436435 8 N py
36 0.429136 3 C s 82 0.411675 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110512D-01
MO Center= 5.3D-01, 1.8D-02, -1.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.610585 6 C pz 80 0.557191 6 C pz
51 -0.492205 4 C s 54 0.417377 4 C pz
52 0.383400 4 C px 82 0.380104 6 C px
35 -0.372459 3 C pz 81 -0.373130 6 C s
50 -0.366485 4 C pz 173 -0.362441 12 N py
center of mass
--------------
x = 0.03127655 y = -0.01043991 z = -0.05721359
moments of inertia (a.u.)
------------------
3190.222978960765 28.524460708425 14.718486945342
28.524460708425 1914.383933476172 -77.668080372064
14.718486945342 -77.668080372064 4905.156475874476
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.219516 -0.727742 -0.727742 2.675000
1 0 1 0 0.482986 0.366247 0.366247 -0.249508
1 0 0 1 0.035106 2.843914 2.843914 -5.652722
2 2 0 0 -52.159150 -518.322639 -518.322639 984.486128
2 1 1 0 4.648107 5.982353 5.982353 -7.316598
2 1 0 1 -0.449727 4.281798 4.281798 -9.013322
2 0 2 0 -71.485619 -819.047916 -819.047916 1566.610212
2 0 1 1 0.174143 -19.298283 -19.298283 38.770709
2 0 0 2 -58.784076 -55.889777 -55.889777 52.995477
Line search:
step= 1.00 grad=-1.8D-05 hess= 6.1D-06 energy= -754.983710 mode=downhill
new step= 1.46 predicted energy= -754.983711
--------
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 C 6.0000 -2.29763563 -0.07086234 0.04212915
2 C 6.0000 -0.78960592 -0.02342782 -0.01741214
3 C 6.0000 -0.03933239 1.17792997 0.00703239
4 C 6.0000 1.35930254 1.23545811 -0.03817323
5 C 6.0000 2.10314223 0.05030682 -0.05820601
6 C 6.0000 1.42070213 -1.17468581 -0.05467790
7 C 6.0000 0.02365849 -1.18363017 -0.06607012
8 N 7.0000 -0.56713870 -2.54862302 -0.13256602
9 O 8.0000 -1.50948222 -2.73839095 -0.91514850
10 O 8.0000 -0.04035611 -3.41716270 0.57651755
11 O 8.0000 3.46513716 0.01486924 -0.08411542
12 N 7.0000 -0.70510339 2.50596033 0.08091605
13 O 8.0000 -1.84051409 2.56678823 0.57299606
14 O 8.0000 -0.06525395 3.48174234 -0.34321590
15 H 1.0000 -2.74592697 0.63839825 -0.67086061
16 H 1.0000 -2.65062365 0.23574377 1.03978733
17 H 1.0000 -2.66805435 -1.07559163 -0.18810557
18 H 1.0000 1.83542244 2.21978319 -0.05706387
19 H 1.0000 1.97408408 -2.11548790 -0.04675978
20 H 1.0000 3.80337437 0.93403502 -0.06155052
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2349123058
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6460252499 -0.2503058684 -5.6731459171
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 189.1
Time prior to 1st pass: 189.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837068708 -1.64D+03 3.66D-05 1.77D-05 190.1
d= 0,ls=0.0,diis 2 -754.9837110641 -4.19D-06 1.42D-05 2.45D-06 191.0
d= 0,ls=0.0,diis 3 -754.9837095258 1.54D-06 1.28D-05 1.76D-05 191.9
d= 0,ls=0.0,diis 4 -754.9837111177 -1.59D-06 4.04D-06 1.86D-06 192.8
d= 0,ls=0.0,diis 5 -754.9837113021 -1.84D-07 9.79D-07 1.15D-07 193.8
Total DFT energy = -754.983711302126
One electron energy = -2791.980816193107
Coulomb energy = 1245.631660613590
Exchange-Corr. energy = -95.869468028398
Nuclear repulsion energy = 887.234912305790
Numeric. integr. density = 102.000014414356
Total iterative time = 4.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912359D+00
MO Center= -2.3D+00, -7.1D-02, 4.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992557 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136196D+00
MO Center= -6.6D-01, -2.8D+00, -1.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351028 8 N s 111 0.243384 8 N s
122 0.232345 9 O s 137 0.233075 10 O s
126 0.194159 9 O s 141 0.189928 10 O s
106 -0.163723 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134659D+00
MO Center= -8.3D-01, 2.7D+00, 1.0D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351230 12 N s 171 0.240347 12 N s
182 0.234140 13 O s 197 0.230853 14 O s
186 0.195795 13 O s 201 0.188588 14 O s
166 -0.163547 12 N s
Vector 17 Occ=2.000000D+00 E=-1.008896D+00
MO Center= 3.2D+00, 1.6D-01, -7.5D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469254 11 O s 152 0.437385 11 O s
151 -0.201081 11 O s 62 0.158907 5 C s
Vector 18 Occ=2.000000D+00 E=-9.742938D-01
MO Center= -7.0D-01, -2.9D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316496 9 O s 137 -0.314567 10 O s
126 0.300816 9 O s 141 -0.297529 10 O s
108 -0.217497 8 N px 110 -0.218574 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.722301D-01
MO Center= -8.5D-01, 2.8D+00, 9.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314007 13 O s 197 -0.314463 14 O s
201 -0.309006 14 O s 186 0.306522 13 O s
168 -0.262438 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357892D-01
MO Center= 2.9D-01, 3.3D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202531 7 C s 32 0.201481 3 C s
17 0.194196 2 C s
Vector 21 Occ=2.000000D+00 E=-7.660133D-01
MO Center= 6.9D-02, 1.7D-02, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226010 3 C s 92 -0.222842 7 C s
109 -0.168843 8 N py 169 -0.168551 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392437D-01
MO Center= 5.4D-01, -1.6D-02, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225352 5 C s 17 -0.194971 2 C s
77 0.160676 6 C s 47 0.158689 4 C s
66 0.156036 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863875D-01
MO Center= -7.8D-01, -5.6D-02, -8.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206238 1 C s 6 0.201121 1 C s
111 -0.167084 8 N s 109 -0.165223 8 N py
17 0.163149 2 C s 171 -0.163848 12 N s
169 0.158088 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544044D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240872 4 C s 51 0.216101 4 C s
77 -0.215784 6 C s 64 0.208584 5 C py
81 -0.183491 6 C s 171 -0.179329 12 N s
33 0.150963 3 C px
Vector 25 Occ=2.000000D+00 E=-6.274453D-01
MO Center= -5.6D-01, -1.4D-01, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248555 1 C s 2 0.231262 1 C s
18 -0.195346 2 C px 94 -0.173137 7 C py
34 0.156310 3 C py
Vector 26 Occ=2.000000D+00 E=-5.775637D-01
MO Center= 1.2D+00, -3.6D-01, -7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267527 11 O px 93 0.187848 7 C px
154 0.181006 11 O py 81 0.168445 6 C s
62 -0.159219 5 C s 6 0.157229 1 C s
221 0.152761 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431938D-01
MO Center= -2.5D-01, 7.4D-01, 2.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317583 12 N s 186 -0.267106 13 O s
201 -0.262153 14 O s 167 0.204246 12 N s
111 -0.185936 8 N s 19 -0.183953 2 C py
141 0.176608 10 O s 197 -0.162805 14 O s
182 -0.160247 13 O s 32 -0.157722 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230840D-01
MO Center= 3.0D-01, -6.0D-01, -4.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.258192 10 O s 111 0.242651 8 N s
126 -0.234282 9 O s 186 -0.186645 13 O s
63 -0.177974 5 C px 153 0.160378 11 O px
49 -0.158424 4 C py 107 0.154593 8 N s
154 0.150307 11 O py
Vector 29 Occ=2.000000D+00 E=-5.026244D-01
MO Center= -8.8D-02, -2.3D-01, -9.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.215619 8 N px 170 -0.181318 12 N pz
33 -0.174321 3 C px 125 -0.165845 9 O pz
48 0.163134 4 C px 110 -0.163078 8 N pz
126 0.161419 9 O s 64 0.159823 5 C py
Vector 30 Occ=2.000000D+00 E=-4.890276D-01
MO Center= -2.9D-01, 2.3D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.243880 12 N py 110 0.234244 8 N pz
201 0.197545 14 O s 108 -0.187305 8 N px
170 -0.168816 12 N pz 200 -0.156630 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831756D-01
MO Center= -1.7D-01, 1.7D+00, -9.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.317281 12 N pz 201 0.216967 14 O s
198 0.190749 14 O px 48 0.187107 4 C px
174 0.172338 12 N pz 185 0.164559 13 O pz
169 -0.156722 12 N py 33 -0.154351 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754933D-01
MO Center= -3.8D-01, 1.1D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.233723 12 N pz 126 0.212671 9 O s
109 0.208085 8 N py 19 0.177985 2 C py
123 -0.172985 9 O px 186 -0.170948 13 O s
94 -0.168791 7 C py 183 0.162947 13 O px
49 -0.158420 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677235D-01
MO Center= 5.9D-02, -1.5D+00, 5.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315928 10 O s 110 -0.271088 8 N pz
139 -0.214304 10 O py 126 -0.192957 9 O s
123 0.181983 9 O px 137 0.157888 10 O s
138 0.154752 10 O px 79 0.151096 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646298D-01
MO Center= 4.0D-02, -6.1D-01, -8.2D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.192922 9 O s 108 0.186299 8 N px
168 0.185305 12 N px 186 0.184194 13 O s
141 -0.181957 10 O s 78 -0.168537 6 C px
81 -0.163581 6 C s 183 -0.156992 13 O px
219 -0.153591 19 H s
Vector 35 Occ=2.000000D+00 E=-4.500211D-01
MO Center= -3.8D-01, 1.6D+00, 3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255924 12 N px 201 -0.236810 14 O s
186 0.227879 13 O s 199 -0.225701 14 O py
183 -0.214913 13 O px 21 0.164257 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374408D-01
MO Center= 1.2D-01, -1.1D+00, -8.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241768 8 N px 78 0.225366 6 C px
93 -0.213780 7 C px 125 -0.192176 9 O pz
153 0.187595 11 O px 140 -0.166163 10 O pz
19 -0.165258 2 C py 64 -0.155457 5 C py
63 -0.153319 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026470D-01
MO Center= 7.2D-01, 5.6D-02, -1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258261 5 C pz 155 0.257337 11 O pz
5 0.187095 1 C pz 20 0.170919 2 C pz
159 0.166672 11 O pz 80 0.158395 6 C pz
50 0.155472 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923384D-01
MO Center= 9.8D-01, -1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238225 6 C py 154 -0.210733 11 O py
4 0.190926 1 C py 49 0.184452 4 C py
64 -0.161641 5 C py 219 -0.161030 19 H s
153 0.159352 11 O px 217 0.156842 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820648D-01
MO Center= -3.1D-01, 9.6D-02, 4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329413 1 C pz 155 -0.279182 11 O pz
65 -0.213958 5 C pz 159 -0.188025 11 O pz
213 0.172342 16 H s 9 0.165651 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673409D-01
MO Center= -4.4D-01, -3.9D-03, 7.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.344951 2 C px 3 0.323496 1 C px
78 -0.201815 6 C px 7 0.184108 1 C px
93 0.171538 7 C px 51 0.157119 4 C s
Vector 41 Occ=2.000000D+00 E=-3.530429D-01
MO Center= -1.5D+00, -1.5D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.361743 1 C py 215 -0.224225 17 H s
216 -0.183827 17 H s 8 0.177422 1 C py
33 0.173393 3 C px 211 0.163679 15 H s
19 -0.151481 2 C py
Vector 42 Occ=2.000000D+00 E=-3.523760D-01
MO Center= 2.2D+00, -3.0D-04, -5.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.352762 11 O py 153 -0.232116 11 O px
64 -0.216891 5 C py 158 0.216311 11 O py
156 -0.200685 11 O s 79 0.194377 6 C py
51 -0.187545 4 C s 49 0.184456 4 C py
157 -0.176019 11 O px 48 -0.165716 4 C px
Vector 43 Occ=2.000000D+00 E=-3.225473D-01
MO Center= 5.2D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348900 11 O pz 159 0.252834 11 O pz
95 -0.223286 7 C pz 35 -0.211931 3 C pz
5 0.199365 1 C pz 20 -0.170855 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.852374D-01
MO Center= -2.7D-01, 4.2D-01, 4.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.261348 13 O pz 95 0.222213 7 C pz
35 -0.217803 3 C pz 50 -0.199227 4 C pz
200 -0.197705 14 O pz 80 0.189583 6 C pz
189 0.181524 13 O pz 183 0.174010 13 O px
123 0.171619 9 O px
Vector 45 Occ=2.000000D+00 E=-2.837994D-01
MO Center= -4.8D-01, -1.7D+00, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.355067 10 O px 125 0.302450 9 O pz
140 -0.254117 10 O pz 142 0.240284 10 O px
129 0.214918 9 O pz 123 -0.203823 9 O px
144 -0.178659 10 O pz 198 0.152687 14 O px
Vector 46 Occ=2.000000D+00 E=-2.804058D-01
MO Center= -7.0D-01, 1.2D+00, -3.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.344023 14 O pz 185 0.322564 13 O pz
204 -0.240579 14 O pz 198 -0.237313 14 O px
189 0.226077 13 O pz 123 -0.195734 9 O px
140 -0.186305 10 O pz 202 -0.159663 14 O px
125 0.153395 9 O pz
Vector 47 Occ=2.000000D+00 E=-2.701211D-01
MO Center= -8.1D-01, 1.6D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.323291 9 O py 184 -0.301724 13 O py
199 -0.256661 14 O py 139 0.231564 10 O py
128 0.226027 9 O py 188 -0.209151 13 O py
203 -0.181022 14 O py 143 0.166588 10 O py
36 -0.161615 3 C s
Vector 48 Occ=2.000000D+00 E=-2.601030D-01
MO Center= -6.4D-01, -1.7D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.290633 9 O py 139 0.285810 10 O py
199 0.273472 14 O py 184 0.213090 13 O py
128 0.207390 9 O py 143 0.205272 10 O py
198 -0.200128 14 O px 203 0.194816 14 O py
94 0.179433 7 C py 34 0.169238 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451814D-01
MO Center= -8.4D-01, 1.5D+00, 8.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.431096 13 O py 198 0.327782 14 O px
188 0.292170 13 O py 202 0.227734 14 O px
124 0.212109 9 O py
Vector 50 Occ=2.000000D+00 E=-2.432902D-01
MO Center= -3.4D-01, -1.3D+00, -4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.314533 9 O py 138 -0.252703 10 O px
139 -0.220562 10 O py 128 0.213198 9 O py
140 -0.207637 10 O pz 80 0.199104 6 C pz
184 -0.194123 13 O py 142 -0.173512 10 O px
125 -0.164221 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.303145D-01
MO Center= 9.6D-01, -2.1D-02, -5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338606 11 O pz 20 0.295259 2 C pz
159 0.267354 11 O pz 65 -0.242594 5 C pz
50 -0.223402 4 C pz 24 0.206862 2 C pz
80 -0.187494 6 C pz 54 -0.175489 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303091D-01
MO Center= -1.9D-01, 7.5D-01, 3.9D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.312418 12 N pz 185 -0.264463 13 O pz
200 -0.248981 14 O pz 54 -0.240292 4 C pz
80 0.239768 6 C pz 84 0.238050 6 C pz
174 0.235305 12 N pz 50 -0.227563 4 C pz
189 -0.218577 13 O pz 204 -0.210016 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217565D-01
MO Center= -6.9D-01, -1.0D+00, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300261 8 N pz 108 -0.261222 8 N px
114 0.253721 8 N pz 140 -0.237487 10 O pz
125 -0.231412 9 O pz 170 0.230532 12 N pz
20 -0.223000 2 C pz 24 -0.209838 2 C pz
123 0.202609 9 O px 144 -0.195056 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.628121D-02
MO Center= 3.0D-01, -3.8D-01, -5.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418382 7 C pz 95 0.394644 7 C pz
54 0.359786 4 C pz 50 0.282525 4 C pz
39 -0.216347 3 C pz 84 -0.205487 6 C pz
24 -0.201267 2 C pz 35 -0.194527 3 C pz
110 -0.190758 8 N pz 65 -0.188579 5 C pz
Vector 55 Occ=0.000000D+00 E=-5.152436D-02
MO Center= 4.8D-01, 5.5D-01, 1.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.377539 5 C pz 65 0.369039 5 C pz
39 -0.347009 3 C pz 35 -0.325664 3 C pz
84 -0.312296 6 C pz 24 0.303729 2 C pz
20 0.287004 2 C pz 170 0.263366 12 N pz
80 -0.241475 6 C pz 174 0.201163 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.341856D-03
MO Center= 3.5D+00, 1.1D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285405 20 H s 156 -0.958355 11 O s
53 -0.576861 4 C py 218 0.490089 18 H s
158 -0.434704 11 O py 66 -0.354192 5 C s
154 -0.305513 11 O py 67 0.288857 5 C px
68 -0.249750 5 C py 38 0.188997 3 C py
Vector 57 Occ=0.000000D+00 E= 2.879847D-02
MO Center= 4.1D-01, 1.9D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.811882 8 N s 171 0.791440 12 N s
96 -0.636829 7 C s 218 0.639157 18 H s
220 0.606710 19 H s 66 -0.558110 5 C s
36 -0.537750 3 C s 6 0.530597 1 C s
156 0.323301 11 O s 51 -0.320987 4 C s
Vector 58 Occ=0.000000D+00 E= 6.883374D-02
MO Center= 4.8D-01, 6.9D-02, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.577024 16 H s 69 0.453706 5 C pz
54 -0.432863 4 C pz 84 -0.427155 6 C pz
39 0.356639 3 C pz 65 0.357977 5 C pz
99 0.334013 7 C pz 9 -0.324474 1 C pz
80 -0.285846 6 C pz 218 0.285341 18 H s
Vector 59 Occ=0.000000D+00 E= 8.322052D-02
MO Center= 7.1D-02, 3.8D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.980444 18 H s 212 0.866808 15 H s
6 -0.815736 1 C s 111 -0.690286 8 N s
171 0.538333 12 N s 53 -0.514370 4 C py
220 -0.516083 19 H s 51 -0.483240 4 C s
81 0.379019 6 C s 8 -0.369283 1 C py
Vector 60 Occ=0.000000D+00 E= 9.408630D-02
MO Center= 3.1D-01, -4.9D-01, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.345556 19 H s 6 -1.041686 1 C s
83 0.762277 6 C py 171 -0.714228 12 N s
38 0.649412 3 C py 216 0.565070 17 H s
214 0.541319 16 H s 82 -0.536760 6 C px
218 0.538493 18 H s 212 0.431493 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047268D-01
MO Center= -1.2D+00, 2.0D-01, 3.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.571168 1 C s 212 -1.115846 15 H s
214 -0.994733 16 H s 111 -0.862332 8 N s
218 0.781157 18 H s 8 0.470434 1 C py
7 -0.405771 1 C px 171 -0.395549 12 N s
21 -0.392086 2 C s 53 -0.384229 4 C py
Vector 62 Occ=0.000000D+00 E= 1.391318D-01
MO Center= -1.7D+00, -2.1D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.524842 17 H s 6 -0.931791 1 C s
96 0.916966 7 C s 171 0.897240 12 N s
8 0.885344 1 C py 36 -0.783694 3 C s
212 -0.573257 15 H s 51 0.454987 4 C s
82 0.384321 6 C px 220 -0.385152 19 H s
Vector 63 Occ=0.000000D+00 E= 1.469824D-01
MO Center= -1.2D+00, 4.3D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.191967 16 H s 212 -1.100723 15 H s
9 -1.056241 1 C pz 51 -0.869487 4 C s
218 0.720836 18 H s 81 0.547806 6 C s
96 -0.547647 7 C s 220 -0.524435 19 H s
171 -0.457993 12 N s 24 0.383886 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488051D-01
MO Center= -1.0D-01, -6.8D-01, 6.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.162906 8 N s 220 -1.152625 19 H s
81 0.910714 6 C s 214 -0.864983 16 H s
51 -0.782772 4 C s 83 -0.760034 6 C py
218 0.692840 18 H s 9 0.663724 1 C pz
98 0.663451 7 C py 216 0.661909 17 H s
Vector 65 Occ=0.000000D+00 E= 1.678238D-01
MO Center= 8.1D-01, 4.4D-01, -3.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.377104 2 C px 67 1.234178 5 C px
7 1.042679 1 C px 218 0.948398 18 H s
6 0.931956 1 C s 53 -0.780846 4 C py
38 0.761621 3 C py 83 0.752619 6 C py
98 -0.716765 7 C py 222 -0.597672 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693941D-01
MO Center= -9.5D-03, 5.9D-02, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.884381 2 C s 66 1.766455 5 C s
36 -0.948851 3 C s 96 -0.876199 7 C s
7 -0.858200 1 C px 81 -0.728006 6 C s
82 -0.677598 6 C px 52 -0.592541 4 C px
171 0.583958 12 N s 6 -0.562756 1 C s
Vector 67 Occ=0.000000D+00 E= 2.029717D-01
MO Center= -4.6D-01, -1.6D+00, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.065940 8 N py 82 0.934042 6 C px
98 0.882593 7 C py 6 -0.838882 1 C s
141 0.743790 10 O s 111 -0.731035 8 N s
97 0.720880 7 C px 68 0.669874 5 C py
126 0.672296 9 O s 22 -0.654444 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118992D-01
MO Center= -9.1D-01, 1.7D+00, 4.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.943967 12 N s 173 0.906163 12 N py
186 -0.813307 13 O s 36 0.748529 3 C s
81 0.741434 6 C s 6 0.695043 1 C s
37 -0.679785 3 C px 201 -0.646273 14 O s
66 -0.601915 5 C s 51 0.588891 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317713D-01
MO Center= 2.1D-01, 1.9D-01, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.969672 5 C s 22 1.630097 2 C px
36 -1.600120 3 C s 6 1.550325 1 C s
7 1.265665 1 C px 83 -1.254749 6 C py
52 -1.214672 4 C px 37 -1.166271 3 C px
21 -1.053637 2 C s 67 -0.919899 5 C px
Vector 70 Occ=0.000000D+00 E= 2.411900D-01
MO Center= 2.2D-01, -4.4D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.923195 7 C s 82 1.375535 6 C px
36 -1.053511 3 C s 97 1.011368 7 C px
81 -0.896856 6 C s 53 -0.797046 4 C py
218 0.781760 18 H s 51 0.769792 4 C s
66 -0.758006 5 C s 52 -0.722903 4 C px
Vector 71 Occ=0.000000D+00 E= 2.622158D-01
MO Center= 1.6D-01, 7.6D-01, 1.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.583672 5 C s 96 -1.348111 7 C s
82 -0.929783 6 C px 38 -0.755118 3 C py
201 0.744147 14 O s 156 -0.673437 11 O s
22 -0.635003 2 C px 172 -0.635967 12 N px
98 0.631421 7 C py 173 -0.615891 12 N py
Vector 72 Occ=0.000000D+00 E= 2.739934D-01
MO Center= -3.8D-01, -1.1D+00, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.862712 3 C s 52 1.080642 4 C px
96 -0.913003 7 C s 114 0.860956 8 N pz
126 0.863196 9 O s 23 -0.843446 2 C py
112 0.779895 8 N px 66 -0.701550 5 C s
141 -0.699449 10 O s 68 -0.648199 5 C py
Vector 73 Occ=0.000000D+00 E= 3.400353D-01
MO Center= 6.1D-01, -4.0D-01, -4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.649641 6 C s 97 -1.727831 7 C px
51 -1.542477 4 C s 23 1.533549 2 C py
68 1.487265 5 C py 36 -1.239323 3 C s
37 1.026032 3 C px 83 0.836753 6 C py
113 -0.756259 8 N py 141 -0.736245 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717247D-01
MO Center= 1.5D-03, -5.2D-02, -9.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.959012 4 C s 22 3.010964 2 C px
81 2.995514 6 C s 96 -2.934782 7 C s
66 -2.912594 5 C s 67 2.863169 5 C px
37 -2.681726 3 C px 36 -2.657031 3 C s
83 2.472510 6 C py 98 -2.423425 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817316D-01
MO Center= -4.1D-02, 1.4D-01, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.618604 2 C s 38 2.947646 3 C py
22 2.652084 2 C px 66 -1.988384 5 C s
98 -1.882824 7 C py 37 1.804168 3 C px
52 1.546134 4 C px 23 1.509748 2 C py
53 -1.367616 4 C py 172 -1.365288 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870025D-01
MO Center= 5.6D-01, 1.3D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.057068 7 C px 23 2.956875 2 C py
82 -2.920204 6 C px 68 -2.440494 5 C py
52 2.070493 4 C px 53 -1.760851 4 C py
37 1.676713 3 C px 98 1.371592 7 C py
38 1.299850 3 C py 83 -1.171392 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374329D-01
MO Center= 3.1D-01, -7.0D-02, -4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.437855 2 C py 37 -0.434277 3 C px
20 0.424958 2 C pz 95 0.426002 7 C pz
50 0.414469 4 C pz 80 0.376980 6 C pz
35 0.366257 3 C pz 99 -0.365892 7 C pz
97 0.345040 7 C px 65 0.332259 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.468357D-01
MO Center= -7.5D-01, 2.8D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.251023 7 C s 36 1.195540 3 C s
38 1.040976 3 C py 173 0.967060 12 N py
37 -0.883743 3 C px 113 0.850549 8 N py
97 0.797124 7 C px 98 0.777028 7 C py
8 0.611216 1 C py 23 -0.564871 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489586D-01
MO Center= 3.0D-01, -7.7D-02, -5.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.144755 2 C s 96 0.798273 7 C s
98 -0.785821 7 C py 22 0.713203 2 C px
66 0.585036 5 C s 113 -0.567315 8 N py
92 -0.527741 7 C s 36 0.513908 3 C s
38 0.502626 3 C py 67 -0.460370 5 C px
Vector 80 Occ=0.000000D+00 E= 4.753719D-01
MO Center= 8.8D-01, -2.2D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303606 5 C px 81 1.550959 6 C s
51 1.503327 4 C s 36 -1.408013 3 C s
156 -1.136268 11 O s 96 -1.066401 7 C s
53 -0.972235 4 C py 83 0.931136 6 C py
82 -0.840012 6 C px 21 0.618321 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850640D-01
MO Center= -2.4D-01, -2.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957833 5 C px 9 0.843713 1 C pz
96 -0.734264 7 C s 53 -0.655022 4 C py
51 0.645938 4 C s 38 0.620270 3 C py
81 0.581027 6 C s 82 -0.468140 6 C px
98 0.465853 7 C py 156 -0.449030 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955082D-01
MO Center= 2.2D-01, -1.3D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.853554 7 C py 52 0.628318 4 C px
21 -0.522898 2 C s 7 0.498717 1 C px
96 0.500873 7 C s 38 -0.481857 3 C py
37 0.449339 3 C px 113 0.435810 8 N py
36 0.429693 3 C s 82 0.411681 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110337D-01
MO Center= 5.3D-01, 1.7D-02, -2.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.610770 6 C pz 80 0.557101 6 C pz
51 -0.491290 4 C s 54 0.417668 4 C pz
52 0.383499 4 C px 82 0.378257 6 C px
35 -0.372377 3 C pz 81 -0.372207 6 C s
50 -0.366789 4 C pz 173 -0.362962 12 N py
center of mass
--------------
x = 0.03096302 y = -0.01044841 z = -0.05743490
moments of inertia (a.u.)
------------------
3189.617078608930 28.153333836418 14.244156026233
28.153333836418 1914.618344998495 -77.174672930812
14.244156026233 -77.174672930812 4905.143373951022
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.220475 -0.712775 -0.712775 2.646025
1 0 1 0 0.484287 0.367296 0.367296 -0.250306
1 0 0 1 0.034842 2.853994 2.853994 -5.673146
2 2 0 0 -52.155808 -518.428461 -518.428461 984.701114
2 1 1 0 4.639542 5.883953 5.883953 -7.128364
2 1 0 1 -0.461482 4.165139 4.165139 -8.791759
2 0 2 0 -71.492325 -818.942989 -818.942989 1566.393654
2 0 1 1 0.181362 -19.176376 -19.176376 38.534114
2 0 0 2 -58.782358 -55.844142 -55.844142 52.905927
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341902 -0.133910 0.079613 -0.000032 -0.000021 -0.000433
2 C -1.492139 -0.044272 -0.032904 0.000257 0.000057 0.000262
3 C -0.074327 2.225965 0.013289 -0.000106 -0.000224 -0.000160
4 C 2.568709 2.334677 -0.072137 -0.000019 -0.000073 -0.000018
5 C 3.974363 0.095066 -0.109993 -0.000299 0.000068 0.000342
6 C 2.684738 -2.219834 -0.103326 0.000028 -0.000125 -0.000384
7 C 0.044708 -2.236737 -0.124854 -0.000252 0.000051 0.000118
8 N -1.071737 -4.816199 -0.250513 0.000274 0.000382 -0.000010
9 O -2.852508 -5.174809 -1.729380 -0.000120 -0.000203 0.000078
10 O -0.076262 -6.457501 1.089460 -0.000168 -0.000208 0.000013
11 O 6.548160 0.028099 -0.158955 0.000246 -0.000003 -0.000423
12 N -1.332452 4.735578 0.152909 -0.000231 0.000078 0.000155
13 O -3.478067 4.850526 1.082806 0.000307 0.000001 -0.000053
14 O -0.123312 6.579539 -0.648584 0.000051 -0.000012 -0.000033
15 H -5.189050 1.206398 -1.267743 -0.000025 -0.000058 0.000161
16 H -5.008952 0.445491 1.964913 -0.000017 -0.000040 -0.000046
17 H -5.041892 -2.032573 -0.355468 0.000030 0.000052 0.000045
18 H 3.468445 4.194782 -0.107835 0.000003 -0.000002 0.000004
19 H 3.730478 -3.997692 -0.088363 -0.000001 0.000165 0.000142
20 H 7.187335 1.765070 -0.116314 0.000073 0.000114 0.000239
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -754.98371130 -1.3D-05 0.00032 0.00008 0.00398 0.01442 202.5
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 1.50995 0.00004
2 Stretch 1 15 1.10108 -0.00013
3 Stretch 1 16 1.10178 -0.00005
4 Stretch 1 17 1.09531 -0.00007
5 Stretch 2 3 1.41660 -0.00007
6 Stretch 2 7 1.41769 -0.00014
7 Stretch 3 4 1.40055 -0.00007
8 Stretch 3 12 1.48741 0.00001
9 Stretch 4 5 1.39939 -0.00018
10 Stretch 4 18 1.09359 -0.00000
11 Stretch 5 6 1.40226 0.00003
12 Stretch 5 11 1.36270 0.00032
13 Stretch 6 7 1.39712 0.00010
14 Stretch 6 19 1.09151 -0.00014
15 Stretch 7 8 1.48885 0.00003
16 Stretch 8 9 1.23954 0.00007
17 Stretch 8 10 1.23881 0.00008
18 Stretch 11 20 0.97968 0.00014
19 Stretch 12 13 1.23895 -0.00030
20 Stretch 12 14 1.24155 0.00003
21 Bend 1 2 3 123.70489 0.00008
22 Bend 1 2 7 123.26902 -0.00009
23 Bend 2 1 15 111.15249 0.00007
24 Bend 2 1 16 110.29995 0.00001
25 Bend 2 1 17 110.99490 -0.00002
26 Bend 2 3 4 124.27615 0.00005
27 Bend 2 3 12 121.39790 0.00013
28 Bend 2 7 6 124.61825 -0.00006
29 Bend 2 7 8 121.61407 -0.00002
30 Bend 3 2 7 113.00405 0.00001
31 Bend 3 4 5 119.76846 0.00006
32 Bend 3 4 18 118.18416 -0.00003
33 Bend 3 12 13 118.27885 0.00003
34 Bend 3 12 14 117.00557 -0.00005
35 Bend 4 3 12 114.32572 -0.00018
36 Bend 4 5 6 118.75854 -0.00003
37 Bend 4 5 11 123.61210 -0.00005
38 Bend 5 4 18 122.04738 -0.00003
39 Bend 5 6 7 119.48635 -0.00003
40 Bend 5 6 19 120.41402 -0.00003
41 Bend 5 11 20 108.67717 0.00002
42 Bend 6 5 11 117.62920 0.00008
43 Bend 6 7 8 113.76756 0.00008
44 Bend 7 6 19 120.09926 0.00006
45 Bend 7 8 9 118.04927 0.00008
46 Bend 7 8 10 116.64615 0.00011
47 Bend 9 8 10 125.26210 -0.00019
48 Bend 13 12 14 124.70757 0.00002
49 Bend 15 1 16 106.06023 -0.00004
50 Bend 15 1 17 108.48644 -0.00000
51 Bend 16 1 17 109.70978 -0.00002
52 Torsion 1 2 3 4 179.53574 0.00004
53 Torsion 1 2 3 12 -0.64550 0.00005
54 Torsion 1 2 7 6 -176.66033 -0.00008
55 Torsion 1 2 7 8 3.20874 -0.00007
56 Torsion 2 3 4 5 -2.57184 0.00001
57 Torsion 2 3 4 18 177.40911 -0.00000
58 Torsion 2 3 12 13 24.55863 0.00004
59 Torsion 2 3 12 14 -156.42222 0.00000
60 Torsion 2 7 6 5 -3.14300 0.00005
61 Torsion 2 7 6 19 177.07720 -0.00001
62 Torsion 2 7 8 9 44.54475 -0.00005
63 Torsion 2 7 8 10 -137.69964 0.00004
64 Torsion 3 2 1 15 47.94403 -0.00004
65 Torsion 3 2 1 16 -69.40462 -0.00004
66 Torsion 3 2 1 17 168.78446 -0.00001
67 Torsion 3 2 7 6 1.68739 -0.00005
68 Torsion 3 2 7 8 -178.44354 -0.00004
69 Torsion 3 4 5 6 1.04709 -0.00001
70 Torsion 3 4 5 11 -179.10124 -0.00003
71 Torsion 4 3 2 7 1.19637 0.00001
72 Torsion 4 3 12 13 -155.60573 0.00005
73 Torsion 4 3 12 14 23.41342 0.00001
74 Torsion 4 5 6 7 1.63303 -0.00002
75 Torsion 4 5 6 19 -178.58787 0.00004
76 Torsion 4 5 11 20 1.50108 0.00012
77 Torsion 5 4 3 12 177.59794 0.00000
78 Torsion 5 6 7 8 176.97884 0.00005
79 Torsion 6 5 4 18 -178.93311 0.00000
80 Torsion 6 5 11 20 -178.64569 0.00010
81 Torsion 6 7 8 9 -135.57299 -0.00005
82 Torsion 6 7 8 10 42.18262 0.00004
83 Torsion 7 2 1 15 -133.88422 -0.00001
84 Torsion 7 2 1 16 108.76712 -0.00000
85 Torsion 7 2 1 17 -13.04380 0.00003
86 Torsion 7 2 3 12 -178.98488 0.00002
87 Torsion 7 6 5 11 -178.22754 0.00000
88 Torsion 8 7 6 19 -2.80097 -0.00001
89 Torsion 11 5 4 18 0.91856 -0.00002
90 Torsion 11 5 6 19 1.55156 0.00007
91 Torsion 12 3 4 18 -2.42111 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 196.6
Time prior to 1st pass: 196.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837093243 -1.64D+03 4.31D-05 2.39D-05 197.5
d= 0,ls=0.0,diis 2 -754.9837149192 -5.59D-06 1.65D-05 2.20D-06 198.5
d= 0,ls=0.0,diis 3 -754.9837130979 1.82D-06 1.35D-05 1.92D-05 199.4
d= 0,ls=0.0,diis 4 -754.9837150239 -1.93D-06 4.50D-06 1.43D-06 200.4
d= 0,ls=0.0,diis 5 -754.9837151538 -1.30D-07 1.67D-06 2.23D-07 201.3
Total DFT energy = -754.983715153785
One electron energy = -2792.054883527812
Coulomb energy = 1245.668774437663
Exchange-Corr. energy = -95.869590099027
Nuclear repulsion energy = 887.271984035392
Numeric. integr. density = 102.000015677121
Total iterative time = 4.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912351D+00
MO Center= -2.3D+00, -7.1D-02, 4.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992557 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136205D+00
MO Center= -6.6D-01, -2.8D+00, -1.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351065 8 N s 111 0.243492 8 N s
122 0.232273 9 O s 137 0.233115 10 O s
126 0.194093 9 O s 141 0.189984 10 O s
106 -0.163748 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134569D+00
MO Center= -8.3D-01, 2.7D+00, 9.9D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351246 12 N s 171 0.240448 12 N s
182 0.233964 13 O s 197 0.231018 14 O s
186 0.195650 13 O s 201 0.188732 14 O s
166 -0.163553 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009089D+00
MO Center= 3.2D+00, 1.6D-01, -7.4D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469179 11 O s 152 0.437388 11 O s
151 -0.201082 11 O s 62 0.158942 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744123D-01
MO Center= -7.0D-01, -2.9D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316526 9 O s 137 -0.314511 10 O s
126 0.300833 9 O s 141 -0.297500 10 O s
110 -0.218706 8 N pz 108 -0.217393 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721317D-01
MO Center= -8.5D-01, 2.8D+00, 9.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314153 13 O s 197 -0.314346 14 O s
201 -0.308923 14 O s 186 0.306735 13 O s
168 -0.262524 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357308D-01
MO Center= 2.9D-01, 3.2D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202525 7 C s 32 0.201474 3 C s
17 0.194148 2 C s
Vector 21 Occ=2.000000D+00 E=-7.660028D-01
MO Center= 6.9D-02, 1.8D-02, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226130 3 C s 92 -0.222713 7 C s
109 -0.168807 8 N py 169 -0.168681 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392352D-01
MO Center= 5.4D-01, -1.7D-02, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225358 5 C s 17 -0.194871 2 C s
77 0.160422 6 C s 47 0.158900 4 C s
66 0.156019 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863984D-01
MO Center= -7.9D-01, -5.5D-02, -8.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206373 1 C s 6 0.201273 1 C s
111 -0.166852 8 N s 109 -0.165128 8 N py
17 0.163207 2 C s 171 -0.163953 12 N s
169 0.158070 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544312D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240929 4 C s 51 0.216195 4 C s
77 -0.215657 6 C s 64 0.208611 5 C py
81 -0.183339 6 C s 171 -0.179306 12 N s
33 0.151079 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273988D-01
MO Center= -5.6D-01, -1.5D-01, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248261 1 C s 2 0.230993 1 C s
18 -0.195251 2 C px 94 -0.173238 7 C py
34 0.156236 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776184D-01
MO Center= 1.2D+00, -3.6D-01, -7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267714 11 O px 93 0.187903 7 C px
154 0.180935 11 O py 81 0.168603 6 C s
62 -0.158876 5 C s 6 0.157428 1 C s
221 0.152809 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431768D-01
MO Center= -2.5D-01, 7.4D-01, 2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317676 12 N s 186 -0.267225 13 O s
201 -0.262029 14 O s 167 0.204252 12 N s
111 -0.185772 8 N s 19 -0.183722 2 C py
141 0.176524 10 O s 197 -0.162754 14 O s
182 -0.160253 13 O s 32 -0.157732 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230986D-01
MO Center= 3.0D-01, -6.1D-01, -4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.258587 10 O s 111 0.243062 8 N s
126 -0.234799 9 O s 186 -0.186224 13 O s
63 -0.177967 5 C px 153 0.160361 11 O px
49 -0.158309 4 C py 107 0.154865 8 N s
154 0.150052 11 O py
Vector 29 Occ=2.000000D+00 E=-5.026330D-01
MO Center= -8.7D-02, -2.3D-01, -9.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216029 8 N px 170 -0.180789 12 N pz
33 -0.174374 3 C px 125 -0.165797 9 O pz
48 0.163169 4 C px 110 -0.163530 8 N pz
126 0.160800 9 O s 64 0.159888 5 C py
Vector 30 Occ=2.000000D+00 E=-4.890274D-01
MO Center= -2.9D-01, 2.4D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244239 12 N py 110 0.233937 8 N pz
201 0.198200 14 O s 108 -0.186960 8 N px
170 -0.168393 12 N pz 200 -0.156541 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831511D-01
MO Center= -1.7D-01, 1.7D+00, -9.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.318409 12 N pz 201 0.216787 14 O s
198 0.190608 14 O px 48 0.186571 4 C px
174 0.172903 12 N pz 185 0.165115 13 O pz
169 -0.156076 12 N py 33 -0.154023 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754574D-01
MO Center= -3.8D-01, 1.1D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.233140 12 N pz 126 0.212810 9 O s
109 0.207966 8 N py 19 0.178126 2 C py
123 -0.172897 9 O px 186 -0.171011 13 O s
94 -0.168952 7 C py 183 0.162844 13 O px
49 -0.158424 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677305D-01
MO Center= 5.5D-02, -1.6D+00, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.317453 10 O s 110 -0.271492 8 N pz
139 -0.215297 10 O py 126 -0.194642 9 O s
123 0.182870 9 O px 137 0.158629 10 O s
138 0.155203 10 O px 109 0.150211 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646240D-01
MO Center= 4.3D-02, -5.8D-01, -8.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.191445 9 O s 108 0.186122 8 N px
168 0.186511 12 N px 186 0.185469 13 O s
141 -0.179269 10 O s 78 -0.167844 6 C px
81 -0.164141 6 C s 183 -0.158083 13 O px
219 -0.154018 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499546D-01
MO Center= -3.8D-01, 1.6D+00, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255621 12 N px 201 -0.236692 14 O s
186 0.227571 13 O s 199 -0.225606 14 O py
183 -0.214858 13 O px 21 0.164489 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374266D-01
MO Center= 1.2D-01, -1.1D+00, -8.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241637 8 N px 78 0.225350 6 C px
93 -0.213790 7 C px 125 -0.192200 9 O pz
153 0.187714 11 O px 19 -0.165298 2 C py
140 -0.166038 10 O pz 64 -0.155461 5 C py
63 -0.153482 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026480D-01
MO Center= 7.3D-01, 5.5D-02, -1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258936 5 C pz 155 0.258446 11 O pz
5 0.186273 1 C pz 20 0.170485 2 C pz
159 0.167409 11 O pz 80 0.158595 6 C pz
50 0.155490 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923521D-01
MO Center= 9.8D-01, -1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237963 6 C py 154 -0.211189 11 O py
4 0.191355 1 C py 49 0.184285 4 C py
64 -0.161269 5 C py 219 -0.160982 19 H s
153 0.159287 11 O px 217 0.156840 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820614D-01
MO Center= -3.3D-01, 9.5D-02, 4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.330235 1 C pz 155 -0.278821 11 O pz
65 -0.213339 5 C pz 159 -0.187802 11 O pz
213 0.173152 16 H s 9 0.166011 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673040D-01
MO Center= -4.4D-01, -3.3D-03, 7.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345013 2 C px 3 0.323595 1 C px
78 -0.201881 6 C px 7 0.184163 1 C px
93 0.171629 7 C px 51 0.157065 4 C s
Vector 41 Occ=2.000000D+00 E=-3.530667D-01
MO Center= -1.4D+00, -1.4D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.359769 1 C py 215 -0.224196 17 H s
216 -0.184230 17 H s 33 0.177332 3 C px
8 0.175933 1 C py 211 0.160977 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523968D-01
MO Center= 2.1D+00, -8.7D-03, -5.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.347815 11 O py 153 -0.228337 11 O px
64 -0.218230 5 C py 158 0.213315 11 O py
79 0.197948 6 C py 156 -0.198266 11 O s
49 0.188068 4 C py 51 -0.187532 4 C s
157 -0.173374 11 O px 48 -0.159227 4 C px
Vector 43 Occ=2.000000D+00 E=-3.225460D-01
MO Center= 5.1D-01, -3.5D-02, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348670 11 O pz 159 0.252682 11 O pz
95 -0.223360 7 C pz 35 -0.211923 3 C pz
5 0.199481 1 C pz 20 -0.170621 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.852123D-01
MO Center= -2.6D-01, 4.0D-01, 4.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.259573 13 O pz 95 0.222709 7 C pz
35 -0.218661 3 C pz 50 -0.199840 4 C pz
200 -0.195089 14 O pz 80 0.190065 6 C pz
189 0.180286 13 O pz 123 0.172387 9 O px
183 0.172934 13 O px
Vector 45 Occ=2.000000D+00 E=-2.838374D-01
MO Center= -4.9D-01, -1.8D+00, -6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.355809 10 O px 125 0.304235 9 O pz
140 -0.256214 10 O pz 142 0.240769 10 O px
129 0.216122 9 O pz 123 -0.206765 9 O px
144 -0.180143 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803800D-01
MO Center= -7.0D-01, 1.3D+00, -3.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.347106 14 O pz 185 0.325489 13 O pz
204 -0.242724 14 O pz 198 -0.238146 14 O px
189 0.228123 13 O pz 123 -0.192547 9 O px
140 -0.182795 10 O pz 202 -0.160246 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700816D-01
MO Center= -8.1D-01, 1.7D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.323167 9 O py 184 -0.301719 13 O py
199 -0.257288 14 O py 139 0.231110 10 O py
128 0.225927 9 O py 188 -0.209161 13 O py
203 -0.181432 14 O py 143 0.166280 10 O py
36 -0.162127 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600584D-01
MO Center= -6.4D-01, -1.8D-01, -6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.291239 9 O py 139 0.286343 10 O py
199 0.272974 14 O py 184 0.212460 13 O py
128 0.207806 9 O py 143 0.205665 10 O py
198 -0.200249 14 O px 203 0.194454 14 O py
94 0.179647 7 C py 34 0.168996 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451490D-01
MO Center= -8.4D-01, 1.4D+00, 7.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.426435 13 O py 198 0.324105 14 O px
188 0.288990 13 O py 202 0.225294 14 O px
124 0.219876 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433182D-01
MO Center= -3.5D-01, -1.2D+00, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.308946 9 O py 138 -0.248565 10 O px
139 -0.218035 10 O py 128 0.209423 9 O py
140 -0.204629 10 O pz 184 -0.204926 13 O py
80 0.198061 6 C pz 142 -0.170610 10 O px
125 -0.162218 9 O pz 198 -0.157896 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302760D-01
MO Center= 9.6D-01, -2.1D-02, -5.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338473 11 O pz 20 0.295309 2 C pz
159 0.267284 11 O pz 65 -0.242683 5 C pz
50 -0.223681 4 C pz 24 0.206928 2 C pz
80 -0.187260 6 C pz 54 -0.175741 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303179D-01
MO Center= -1.9D-01, 7.5D-01, 3.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.312673 12 N pz 185 -0.264707 13 O pz
200 -0.249239 14 O pz 54 -0.240311 4 C pz
80 0.239764 6 C pz 84 0.238048 6 C pz
174 0.235445 12 N pz 50 -0.227562 4 C pz
189 -0.218768 13 O pz 204 -0.210237 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217480D-01
MO Center= -6.9D-01, -1.0D+00, -6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300275 8 N pz 108 -0.261644 8 N px
114 0.253729 8 N pz 140 -0.237487 10 O pz
125 -0.231435 9 O pz 170 0.230342 12 N pz
20 -0.223024 2 C pz 24 -0.209855 2 C pz
123 0.202935 9 O px 144 -0.195051 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.624925D-02
MO Center= 3.0D-01, -3.8D-01, -6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418499 7 C pz 95 0.394820 7 C pz
54 0.359859 4 C pz 50 0.282663 4 C pz
39 -0.214146 3 C pz 24 -0.203180 2 C pz
84 -0.203640 6 C pz 35 -0.192508 3 C pz
65 -0.190885 5 C pz 110 -0.190791 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.149552D-02
MO Center= 4.8D-01, 5.5D-01, 1.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.376383 5 C pz 65 0.367810 5 C pz
39 -0.348496 3 C pz 35 -0.326976 3 C pz
84 -0.313561 6 C pz 24 0.302414 2 C pz
20 0.285882 2 C pz 170 0.264429 12 N pz
80 -0.242372 6 C pz 174 0.202090 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.386656D-03
MO Center= 3.5D+00, 1.1D+00, -5.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285841 20 H s 156 -0.958573 11 O s
53 -0.576891 4 C py 218 0.490174 18 H s
158 -0.434703 11 O py 66 -0.354432 5 C s
154 -0.305466 11 O py 67 0.288639 5 C px
68 -0.249804 5 C py 38 0.189012 3 C py
Vector 57 Occ=0.000000D+00 E= 2.894186D-02
MO Center= 4.2D-01, 2.1D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810817 8 N s 171 0.791500 12 N s
218 0.641003 18 H s 96 -0.636551 7 C s
220 0.608207 19 H s 66 -0.558993 5 C s
36 -0.538418 3 C s 6 0.530429 1 C s
156 0.323735 11 O s 51 -0.320909 4 C s
Vector 58 Occ=0.000000D+00 E= 6.883550D-02
MO Center= 4.8D-01, 7.0D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578831 16 H s 69 0.453795 5 C pz
54 -0.432531 4 C pz 84 -0.427574 6 C pz
39 0.356550 3 C pz 65 0.358029 5 C pz
99 0.334032 7 C pz 9 -0.324339 1 C pz
218 0.287975 18 H s 80 -0.285949 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.327379D-02
MO Center= 7.1D-02, 3.7D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.975248 18 H s 212 0.866941 15 H s
6 -0.812309 1 C s 111 -0.689067 8 N s
171 0.542171 12 N s 220 -0.526504 19 H s
53 -0.510932 4 C py 51 -0.483326 4 C s
81 0.382332 6 C s 8 -0.370601 1 C py
Vector 60 Occ=0.000000D+00 E= 9.409881D-02
MO Center= 3.0D-01, -4.9D-01, 8.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.342541 19 H s 6 -1.049341 1 C s
83 0.760837 6 C py 171 -0.711166 12 N s
38 0.649489 3 C py 216 0.566733 17 H s
214 0.541375 16 H s 218 0.542188 18 H s
82 -0.537308 6 C px 212 0.440373 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047774D-01
MO Center= -1.2D+00, 2.0D-01, 3.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.567825 1 C s 212 -1.112038 15 H s
214 -0.994194 16 H s 111 -0.864544 8 N s
218 0.784341 18 H s 8 0.469380 1 C py
7 -0.405237 1 C px 171 -0.397549 12 N s
21 -0.391453 2 C s 53 -0.385772 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390916D-01
MO Center= -1.7D+00, -2.2D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.528285 17 H s 6 -0.930758 1 C s
96 0.917039 7 C s 171 0.894975 12 N s
8 0.886901 1 C py 36 -0.780518 3 C s
212 -0.567724 15 H s 51 0.455075 4 C s
220 -0.390979 19 H s 82 0.385461 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469499D-01
MO Center= -1.2D+00, 4.4D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.192456 16 H s 212 -1.102366 15 H s
9 -1.055923 1 C pz 51 -0.868139 4 C s
218 0.722612 18 H s 81 0.545219 6 C s
96 -0.544530 7 C s 220 -0.521986 19 H s
171 -0.454006 12 N s 24 0.383873 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488489D-01
MO Center= -1.0D-01, -6.7D-01, 6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.164469 8 N s 220 -1.146252 19 H s
81 0.910981 6 C s 214 -0.866364 16 H s
51 -0.788215 4 C s 83 -0.755835 6 C py
218 0.698192 18 H s 9 0.664514 1 C pz
98 0.658677 7 C py 216 0.654499 17 H s
Vector 65 Occ=0.000000D+00 E= 1.678847D-01
MO Center= 8.0D-01, 4.4D-01, -2.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.377762 2 C px 67 1.235150 5 C px
7 1.045574 1 C px 218 0.941336 18 H s
6 0.934414 1 C s 53 -0.778362 4 C py
38 0.758260 3 C py 83 0.757347 6 C py
98 -0.718935 7 C py 222 -0.597553 20 H s
Vector 66 Occ=0.000000D+00 E= 1.694422D-01
MO Center= -4.6D-03, 6.4D-02, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.882839 2 C s 66 1.765008 5 C s
36 -0.951515 3 C s 96 -0.872987 7 C s
7 -0.854288 1 C px 81 -0.729719 6 C s
82 -0.677356 6 C px 52 -0.592789 4 C px
171 0.590799 12 N s 6 -0.558453 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027686D-01
MO Center= -4.6D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066377 8 N py 82 0.930851 6 C px
98 0.884036 7 C py 6 -0.845938 1 C s
141 0.743104 10 O s 111 -0.731627 8 N s
97 0.719702 7 C px 126 0.673990 9 O s
68 0.666585 5 C py 22 -0.654304 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118923D-01
MO Center= -9.1D-01, 1.7D+00, 4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.942026 12 N s 173 0.909176 12 N py
186 -0.814057 13 O s 36 0.748940 3 C s
81 0.742188 6 C s 6 0.686029 1 C s
37 -0.681069 3 C px 201 -0.647582 14 O s
66 -0.607837 5 C s 51 0.583163 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318042D-01
MO Center= 2.0D-01, 1.9D-01, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.969941 5 C s 22 1.631221 2 C px
36 -1.602202 3 C s 6 1.552394 1 C s
7 1.266225 1 C px 83 -1.253949 6 C py
52 -1.216797 4 C px 37 -1.167801 3 C px
21 -1.054472 2 C s 67 -0.918549 5 C px
Vector 70 Occ=0.000000D+00 E= 2.411672D-01
MO Center= 2.2D-01, -4.4D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.927833 7 C s 82 1.377234 6 C px
36 -1.059368 3 C s 97 1.011202 7 C px
81 -0.895478 6 C s 53 -0.796684 4 C py
218 0.784374 18 H s 51 0.764319 4 C s
66 -0.754404 5 C s 52 -0.725686 4 C px
Vector 71 Occ=0.000000D+00 E= 2.621568D-01
MO Center= 1.6D-01, 7.7D-01, 7.9D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.582890 5 C s 96 -1.354191 7 C s
82 -0.932482 6 C px 38 -0.752540 3 C py
201 0.745629 14 O s 156 -0.674257 11 O s
172 -0.637249 12 N px 22 -0.631948 2 C px
98 0.629091 7 C py 173 -0.616037 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741083D-01
MO Center= -3.7D-01, -1.1D+00, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.858588 3 C s 52 1.076674 4 C px
96 -0.903184 7 C s 114 0.862915 8 N pz
126 0.862969 9 O s 23 -0.844014 2 C py
112 0.778564 8 N px 66 -0.707475 5 C s
141 -0.702878 10 O s 68 -0.647476 5 C py
Vector 73 Occ=0.000000D+00 E= 3.400739D-01
MO Center= 6.1D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.645091 6 C s 97 -1.726696 7 C px
51 -1.550043 4 C s 23 1.535499 2 C py
68 1.484777 5 C py 36 -1.232127 3 C s
37 1.034324 3 C px 83 0.833303 6 C py
113 -0.757302 8 N py 141 -0.737460 10 O s
Vector 74 Occ=0.000000D+00 E= 3.716938D-01
MO Center= 2.7D-03, -5.4D-02, -9.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.955241 4 C s 22 3.014963 2 C px
81 2.998063 6 C s 96 -2.933428 7 C s
66 -2.914972 5 C s 67 2.863978 5 C px
37 -2.682561 3 C px 36 -2.658613 3 C s
83 2.477529 6 C py 98 -2.427823 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817414D-01
MO Center= -4.2D-02, 1.5D-01, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.614487 2 C s 38 2.936342 3 C py
22 2.644530 2 C px 66 -1.983412 5 C s
98 -1.883336 7 C py 37 1.800155 3 C px
52 1.540252 4 C px 23 1.496393 2 C py
172 -1.364904 12 N px 53 -1.356023 4 C py
Vector 76 Occ=0.000000D+00 E= 3.869593D-01
MO Center= 5.6D-01, 1.3D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.060689 7 C px 23 2.960051 2 C py
82 -2.927084 6 C px 68 -2.444821 5 C py
52 2.073415 4 C px 53 -1.772827 4 C py
37 1.679639 3 C px 98 1.358169 7 C py
38 1.316662 3 C py 83 -1.163663 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374694D-01
MO Center= 3.1D-01, -6.9D-02, -4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.435349 2 C py 37 -0.431559 3 C px
20 0.424916 2 C pz 95 0.426117 7 C pz
50 0.414954 4 C pz 80 0.377407 6 C pz
35 0.366395 3 C pz 99 -0.365940 7 C pz
97 0.342840 7 C px 65 0.332813 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.469514D-01
MO Center= -7.6D-01, 2.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.256100 7 C s 36 1.192732 3 C s
38 1.040275 3 C py 173 0.965589 12 N py
37 -0.884697 3 C px 113 0.854433 8 N py
97 0.793770 7 C px 98 0.785393 7 C py
8 0.609935 1 C py 23 -0.561362 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489740D-01
MO Center= 3.0D-01, -6.8D-02, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.146634 2 C s 96 0.789392 7 C s
98 -0.783166 7 C py 22 0.715364 2 C px
66 0.582710 5 C s 113 -0.563147 8 N py
92 -0.526224 7 C s 36 0.519589 3 C s
38 0.509174 3 C py 32 -0.459301 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753618D-01
MO Center= 8.8D-01, -2.0D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303747 5 C px 81 1.548197 6 C s
51 1.502251 4 C s 36 -1.406649 3 C s
156 -1.136907 11 O s 96 -1.067185 7 C s
53 -0.971433 4 C py 83 0.930592 6 C py
82 -0.839608 6 C px 21 0.618231 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850731D-01
MO Center= -2.5D-01, -2.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.955141 5 C px 9 0.844895 1 C pz
96 -0.732820 7 C s 53 -0.653087 4 C py
51 0.645308 4 C s 38 0.619249 3 C py
81 0.579575 6 C s 82 -0.467489 6 C px
98 0.464744 7 C py 156 -0.447980 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955228D-01
MO Center= 2.3D-01, -1.3D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.854845 7 C py 52 0.627331 4 C px
21 -0.524250 2 C s 96 0.502624 7 C s
7 0.497865 1 C px 38 -0.483618 3 C py
37 0.447516 3 C px 113 0.436190 8 N py
36 0.431932 3 C s 82 0.413303 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110853D-01
MO Center= 5.3D-01, 1.7D-02, -2.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.610938 6 C pz 80 0.557131 6 C pz
51 -0.491525 4 C s 54 0.417253 4 C pz
52 0.382661 4 C px 82 0.379591 6 C px
81 -0.374540 6 C s 35 -0.372448 3 C pz
50 -0.366590 4 C pz 173 -0.362909 12 N py
center of mass
--------------
x = 0.03075677 y = -0.01038203 z = -0.05805278
moments of inertia (a.u.)
------------------
3188.730480156293 29.454396113210 13.428532269117
29.454396113210 1914.748101195758 -77.042424506488
13.428532269117 -77.042424506488 4904.424632852741
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222249 -0.702370 -0.702370 2.626989
1 0 1 0 0.482963 0.363640 0.363640 -0.244318
1 0 0 1 0.034952 2.882847 2.882847 -5.730741
2 2 0 0 -52.146331 -518.460196 -518.460196 984.774060
2 1 1 0 4.647346 6.220017 6.220017 -7.792689
2 1 0 1 -0.482918 3.965487 3.965487 -8.413891
2 0 2 0 -71.490178 -818.724160 -818.724160 1565.958143
2 0 1 1 0.180689 -19.144577 -19.144577 38.469843
2 0 0 2 -58.782007 -55.842858 -55.842858 52.903709
Line search:
step= 1.00 grad=-5.3D-06 hess= 1.5D-06 energy= -754.983715 mode=accept
new step= 1.00 predicted energy= -754.983715
--------
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 C 6.0000 -2.29757519 -0.07069421 0.04342662
2 C 6.0000 -0.78975608 -0.02319494 -0.01728317
3 C 6.0000 -0.03945066 1.17830331 0.00704739
4 C 6.0000 1.35936627 1.23544506 -0.03790802
5 C 6.0000 2.10326049 0.05007701 -0.05741103
6 C 6.0000 1.42073970 -1.17472351 -0.05416364
7 C 6.0000 0.02377228 -1.18353320 -0.06615182
8 N 7.0000 -0.56672320 -2.54832419 -0.13348922
9 O 8.0000 -1.50826453 -2.73716709 -0.91729205
10 O 8.0000 -0.03964042 -3.41672835 0.57546496
11 O 8.0000 3.46489208 0.01384183 -0.08193804
12 N 7.0000 -0.70606567 2.50567333 0.07958236
13 O 8.0000 -1.84228725 2.56628874 0.57035133
14 O 8.0000 -0.06622901 3.48163162 -0.34406784
15 H 1.0000 -2.74588217 0.63910458 -0.66920619
16 H 1.0000 -2.64971164 0.23634092 1.04122673
17 H 1.0000 -2.66825414 -1.07558586 -0.18601534
18 H 1.0000 1.83589428 2.21959133 -0.05703393
19 H 1.0000 1.97401675 -2.11582958 -0.04764951
20 H 1.0000 3.80369419 0.93263614 -0.06203667
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2719840354
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6269893829 -0.2443176723 -5.7307412801
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 201.4
Time prior to 1st pass: 201.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837151791 -1.64D+03 1.35D-06 1.33D-08 202.4
d= 0,ls=0.0,diis 2 -754.9837151687 1.04D-08 1.02D-06 1.00D-07 203.3
Total DFT energy = -754.983715168677
One electron energy = -2792.054906113240
Coulomb energy = 1245.668742512810
Exchange-Corr. energy = -95.869535603639
Nuclear repulsion energy = 887.271984035392
Numeric. integr. density = 102.000015676976
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912355D+00
MO Center= -2.3D+00, -7.1D-02, 4.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992557 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136200D+00
MO Center= -6.6D-01, -2.8D+00, -1.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351063 8 N s 111 0.243490 8 N s
122 0.232272 9 O s 137 0.233117 10 O s
126 0.194093 9 O s 141 0.189987 10 O s
106 -0.163747 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134565D+00
MO Center= -8.3D-01, 2.7D+00, 9.9D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351245 12 N s 171 0.240448 12 N s
182 0.233963 13 O s 197 0.231018 14 O s
186 0.195650 13 O s 201 0.188733 14 O s
166 -0.163553 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009088D+00
MO Center= 3.2D+00, 1.6D-01, -7.4D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469177 11 O s 152 0.437385 11 O s
151 -0.201081 11 O s 62 0.158945 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744089D-01
MO Center= -7.0D-01, -2.9D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316528 9 O s 137 -0.314511 10 O s
126 0.300835 9 O s 141 -0.297501 10 O s
110 -0.218704 8 N pz 108 -0.217391 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721284D-01
MO Center= -8.5D-01, 2.8D+00, 9.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314154 13 O s 197 -0.314346 14 O s
201 -0.308923 14 O s 186 0.306735 13 O s
168 -0.262523 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357328D-01
MO Center= 2.9D-01, 3.3D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202514 7 C s 32 0.201480 3 C s
17 0.194146 2 C s
Vector 21 Occ=2.000000D+00 E=-7.660024D-01
MO Center= 6.9D-02, 1.8D-02, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226127 3 C s 92 -0.222716 7 C s
109 -0.168800 8 N py 169 -0.168676 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392378D-01
MO Center= 5.4D-01, -1.7D-02, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225356 5 C s 17 -0.194878 2 C s
77 0.160414 6 C s 47 0.158903 4 C s
66 0.156017 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863973D-01
MO Center= -7.9D-01, -5.5D-02, -8.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206377 1 C s 6 0.201277 1 C s
111 -0.166849 8 N s 109 -0.165126 8 N py
17 0.163201 2 C s 171 -0.163950 12 N s
169 0.158067 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544333D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240926 4 C s 51 0.216195 4 C s
77 -0.215656 6 C s 64 0.208613 5 C py
81 -0.183337 6 C s 171 -0.179304 12 N s
33 0.151079 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273994D-01
MO Center= -5.6D-01, -1.5D-01, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248260 1 C s 2 0.230992 1 C s
18 -0.195251 2 C px 94 -0.173239 7 C py
34 0.156244 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776184D-01
MO Center= 1.2D+00, -3.6D-01, -7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267713 11 O px 93 0.187902 7 C px
154 0.180932 11 O py 81 0.168608 6 C s
62 -0.158880 5 C s 6 0.157425 1 C s
221 0.152809 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431765D-01
MO Center= -2.5D-01, 7.4D-01, 2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317679 12 N s 186 -0.267228 13 O s
201 -0.262022 14 O s 167 0.204253 12 N s
111 -0.185768 8 N s 19 -0.183717 2 C py
141 0.176520 10 O s 197 -0.162750 14 O s
182 -0.160254 13 O s 32 -0.157734 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230983D-01
MO Center= 3.0D-01, -6.1D-01, -4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.258585 10 O s 111 0.243062 8 N s
126 -0.234788 9 O s 186 -0.186211 13 O s
63 -0.177975 5 C px 153 0.160366 11 O px
49 -0.158321 4 C py 107 0.154864 8 N s
154 0.150057 11 O py
Vector 29 Occ=2.000000D+00 E=-5.026321D-01
MO Center= -8.7D-02, -2.3D-01, -9.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216010 8 N px 170 -0.180773 12 N pz
33 -0.174396 3 C px 125 -0.165787 9 O pz
48 0.163190 4 C px 110 -0.163509 8 N pz
126 0.160804 9 O s 64 0.159897 5 C py
Vector 30 Occ=2.000000D+00 E=-4.890250D-01
MO Center= -2.9D-01, 2.4D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244266 12 N py 110 0.233922 8 N pz
201 0.198232 14 O s 108 -0.186966 8 N px
170 -0.168315 12 N pz 200 -0.156515 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831504D-01
MO Center= -1.7D-01, 1.7D+00, -9.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.318435 12 N pz 201 0.216732 14 O s
198 0.190585 14 O px 48 0.186553 4 C px
174 0.172916 12 N pz 185 0.165124 13 O pz
169 -0.156019 12 N py 33 -0.153993 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754562D-01
MO Center= -3.8D-01, 1.1D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.233167 12 N pz 126 0.212792 9 O s
109 0.207977 8 N py 19 0.178109 2 C py
123 -0.172876 9 O px 186 -0.170978 13 O s
94 -0.168949 7 C py 183 0.162824 13 O px
49 -0.158451 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677298D-01
MO Center= 5.5D-02, -1.6D+00, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.317380 10 O s 110 -0.271504 8 N pz
139 -0.215264 10 O py 126 -0.194601 9 O s
123 0.182865 9 O px 137 0.158594 10 O s
138 0.155191 10 O px 109 0.150140 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646237D-01
MO Center= 4.3D-02, -5.8D-01, -8.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.191498 9 O s 108 0.186127 8 N px
168 0.186451 12 N px 186 0.185416 13 O s
141 -0.179377 10 O s 78 -0.167887 6 C px
81 -0.164123 6 C s 183 -0.158043 13 O px
219 -0.154000 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499538D-01
MO Center= -3.8D-01, 1.6D+00, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255640 12 N px 201 -0.236708 14 O s
186 0.227594 13 O s 199 -0.225620 14 O py
183 -0.214876 13 O px 21 0.164475 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374261D-01
MO Center= 1.2D-01, -1.1D+00, -8.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241649 8 N px 78 0.225338 6 C px
93 -0.213779 7 C px 125 -0.192210 9 O pz
153 0.187705 11 O px 19 -0.165294 2 C py
140 -0.166046 10 O pz 64 -0.155460 5 C py
63 -0.153478 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026494D-01
MO Center= 7.3D-01, 5.5D-02, -1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258945 5 C pz 155 0.258443 11 O pz
5 0.186263 1 C pz 20 0.170480 2 C pz
159 0.167407 11 O pz 80 0.158597 6 C pz
50 0.155499 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923535D-01
MO Center= 9.8D-01, -1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237975 6 C py 154 -0.211171 11 O py
4 0.191356 1 C py 49 0.184297 4 C py
64 -0.161283 5 C py 219 -0.160987 19 H s
153 0.159277 11 O px 217 0.156843 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820622D-01
MO Center= -3.3D-01, 9.5D-02, 4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.330243 1 C pz 155 -0.278804 11 O pz
65 -0.213336 5 C pz 159 -0.187790 11 O pz
213 0.173154 16 H s 9 0.166015 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673056D-01
MO Center= -4.4D-01, -3.4D-03, 7.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345020 2 C px 3 0.323601 1 C px
78 -0.201881 6 C px 7 0.184165 1 C px
93 0.171625 7 C px 51 0.157070 4 C s
Vector 41 Occ=2.000000D+00 E=-3.530678D-01
MO Center= -1.4D+00, -1.4D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.359787 1 C py 215 -0.224197 17 H s
216 -0.184226 17 H s 33 0.177305 3 C px
8 0.175943 1 C py 211 0.160996 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523976D-01
MO Center= 2.1D+00, -8.6D-03, -5.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.347852 11 O py 153 -0.228361 11 O px
64 -0.218215 5 C py 158 0.213338 11 O py
79 0.197924 6 C py 156 -0.198288 11 O s
49 0.188045 4 C py 51 -0.187540 4 C s
157 -0.173391 11 O px 48 -0.159258 4 C px
Vector 43 Occ=2.000000D+00 E=-3.225460D-01
MO Center= 5.1D-01, -3.5D-02, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348675 11 O pz 159 0.252687 11 O pz
95 -0.223345 7 C pz 35 -0.211935 3 C pz
5 0.199480 1 C pz 20 -0.170622 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.852123D-01
MO Center= -2.6D-01, 4.0D-01, 4.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.259418 13 O pz 95 0.222811 7 C pz
35 -0.218774 3 C pz 50 -0.199947 4 C pz
200 -0.194897 14 O pz 80 0.190156 6 C pz
189 0.180176 13 O pz 123 0.172270 9 O px
183 0.172903 13 O px
Vector 45 Occ=2.000000D+00 E=-2.838364D-01
MO Center= -4.9D-01, -1.8D+00, -6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.355719 10 O px 125 0.304261 9 O pz
140 -0.256305 10 O pz 142 0.240707 10 O px
129 0.216137 9 O pz 123 -0.206882 9 O px
144 -0.180206 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803786D-01
MO Center= -7.0D-01, 1.3D+00, -3.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.347139 14 O pz 185 0.325539 13 O pz
204 -0.242747 14 O pz 198 -0.238124 14 O px
189 0.228158 13 O pz 123 -0.192525 9 O px
140 -0.182786 10 O pz 202 -0.160232 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700800D-01
MO Center= -8.1D-01, 1.7D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.323150 9 O py 184 -0.301716 13 O py
199 -0.257297 14 O py 139 0.231118 10 O py
128 0.225916 9 O py 188 -0.209159 13 O py
203 -0.181439 14 O py 143 0.166285 10 O py
36 -0.162135 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600567D-01
MO Center= -6.4D-01, -1.8D-01, -6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.291234 9 O py 139 0.286353 10 O py
199 0.272970 14 O py 184 0.212456 13 O py
128 0.207803 9 O py 143 0.205672 10 O py
198 -0.200244 14 O px 203 0.194451 14 O py
94 0.179649 7 C py 34 0.168994 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451474D-01
MO Center= -8.4D-01, 1.4D+00, 7.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.426409 13 O py 198 0.324085 14 O px
188 0.288973 13 O py 202 0.225282 14 O px
124 0.219909 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433175D-01
MO Center= -3.5D-01, -1.2D+00, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.308934 9 O py 138 -0.248553 10 O px
139 -0.218012 10 O py 128 0.209416 9 O py
140 -0.204610 10 O pz 184 -0.204982 13 O py
80 0.198053 6 C pz 142 -0.170601 10 O px
125 -0.162213 9 O pz 198 -0.157941 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302774D-01
MO Center= 9.6D-01, -2.1D-02, -5.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338472 11 O pz 20 0.295309 2 C pz
159 0.267284 11 O pz 65 -0.242673 5 C pz
50 -0.223681 4 C pz 24 0.206927 2 C pz
80 -0.187250 6 C pz 54 -0.175742 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303171D-01
MO Center= -1.9D-01, 7.5D-01, 3.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.312669 12 N pz 185 -0.264708 13 O pz
200 -0.249240 14 O pz 54 -0.240317 4 C pz
80 0.239769 6 C pz 84 0.238054 6 C pz
174 0.235444 12 N pz 50 -0.227567 4 C pz
189 -0.218769 13 O pz 204 -0.210238 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217453D-01
MO Center= -6.9D-01, -1.0D+00, -6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300277 8 N pz 108 -0.261646 8 N px
114 0.253732 8 N pz 140 -0.237487 10 O pz
125 -0.231438 9 O pz 170 0.230331 12 N pz
20 -0.223028 2 C pz 24 -0.209861 2 C pz
123 0.202937 9 O px 144 -0.195051 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.624933D-02
MO Center= 3.0D-01, -3.8D-01, -6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418493 7 C pz 95 0.394815 7 C pz
54 0.359856 4 C pz 50 0.282660 4 C pz
39 -0.214129 3 C pz 24 -0.203187 2 C pz
84 -0.203606 6 C pz 35 -0.192494 3 C pz
65 -0.190913 5 C pz 110 -0.190802 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.149703D-02
MO Center= 4.8D-01, 5.5D-01, 1.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.376372 5 C pz 65 0.367800 5 C pz
39 -0.348500 3 C pz 35 -0.326980 3 C pz
84 -0.313570 6 C pz 24 0.302397 2 C pz
20 0.285868 2 C pz 170 0.264446 12 N pz
80 -0.242381 6 C pz 174 0.202106 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.386328D-03
MO Center= 3.5D+00, 1.1D+00, -5.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285834 20 H s 156 -0.958569 11 O s
53 -0.576904 4 C py 218 0.490195 18 H s
158 -0.434701 11 O py 66 -0.354445 5 C s
154 -0.305464 11 O py 67 0.288643 5 C px
68 -0.249807 5 C py 38 0.189010 3 C py
Vector 57 Occ=0.000000D+00 E= 2.894228D-02
MO Center= 4.2D-01, 2.1D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810780 8 N s 171 0.791508 12 N s
218 0.641034 18 H s 96 -0.636531 7 C s
220 0.608212 19 H s 66 -0.558999 5 C s
36 -0.538415 3 C s 6 0.530426 1 C s
156 0.323765 11 O s 51 -0.320924 4 C s
Vector 58 Occ=0.000000D+00 E= 6.883359D-02
MO Center= 4.8D-01, 7.0D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578816 16 H s 69 0.453792 5 C pz
54 -0.432525 4 C pz 84 -0.427580 6 C pz
39 0.356554 3 C pz 65 0.358028 5 C pz
99 0.334048 7 C pz 9 -0.324334 1 C pz
218 0.287948 18 H s 80 -0.285955 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.327353D-02
MO Center= 7.1D-02, 3.7D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.975261 18 H s 212 0.866944 15 H s
6 -0.812357 1 C s 111 -0.689068 8 N s
171 0.542115 12 N s 220 -0.526528 19 H s
53 -0.510938 4 C py 51 -0.483337 4 C s
81 0.382349 6 C s 8 -0.370605 1 C py
Vector 60 Occ=0.000000D+00 E= 9.409811D-02
MO Center= 3.0D-01, -4.9D-01, 8.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.342558 19 H s 6 -1.049276 1 C s
83 0.760839 6 C py 171 -0.711197 12 N s
38 0.649492 3 C py 216 0.566725 17 H s
214 0.541326 16 H s 218 0.542196 18 H s
82 -0.537306 6 C px 212 0.440314 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047776D-01
MO Center= -1.2D+00, 2.0D-01, 3.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.567845 1 C s 212 -1.112060 15 H s
214 -0.994215 16 H s 111 -0.864531 8 N s
218 0.784331 18 H s 8 0.469382 1 C py
7 -0.405265 1 C px 171 -0.397553 12 N s
21 -0.391447 2 C s 53 -0.385752 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390912D-01
MO Center= -1.7D+00, -2.2D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.528297 17 H s 6 -0.930793 1 C s
96 0.917029 7 C s 171 0.894941 12 N s
8 0.886901 1 C py 36 -0.780514 3 C s
212 -0.567706 15 H s 51 0.455069 4 C s
220 -0.391038 19 H s 82 0.385469 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469493D-01
MO Center= -1.2D+00, 4.4D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.192532 16 H s 212 -1.102380 15 H s
9 -1.055973 1 C pz 51 -0.868093 4 C s
218 0.722555 18 H s 81 0.545154 6 C s
96 -0.544485 7 C s 220 -0.521886 19 H s
171 -0.453949 12 N s 24 0.383887 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488493D-01
MO Center= -1.0D-01, -6.7D-01, 6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.164514 8 N s 220 -1.146257 19 H s
81 0.911032 6 C s 214 -0.866270 16 H s
51 -0.788325 4 C s 83 -0.755817 6 C py
218 0.698260 18 H s 9 0.664440 1 C pz
98 0.658688 7 C py 216 0.654456 17 H s
Vector 65 Occ=0.000000D+00 E= 1.678835D-01
MO Center= 8.0D-01, 4.4D-01, -2.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.377744 2 C px 67 1.235144 5 C px
7 1.045586 1 C px 218 0.941283 18 H s
6 0.934386 1 C s 53 -0.778335 4 C py
38 0.758213 3 C py 83 0.757375 6 C py
98 -0.718952 7 C py 222 -0.597557 20 H s
Vector 66 Occ=0.000000D+00 E= 1.694413D-01
MO Center= -4.6D-03, 6.4D-02, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.882818 2 C s 66 1.765061 5 C s
36 -0.951577 3 C s 96 -0.872971 7 C s
7 -0.854248 1 C px 81 -0.729725 6 C s
82 -0.677345 6 C px 52 -0.592817 4 C px
171 0.590819 12 N s 6 -0.558437 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027708D-01
MO Center= -4.6D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066375 8 N py 82 0.930923 6 C px
98 0.884034 7 C py 6 -0.845920 1 C s
141 0.743106 10 O s 111 -0.731636 8 N s
97 0.719732 7 C px 126 0.673988 9 O s
68 0.666619 5 C py 22 -0.654310 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118947D-01
MO Center= -9.1D-01, 1.7D+00, 4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.942047 12 N s 173 0.909185 12 N py
186 -0.814061 13 O s 36 0.748956 3 C s
81 0.742213 6 C s 6 0.685989 1 C s
37 -0.681056 3 C px 201 -0.647596 14 O s
66 -0.607877 5 C s 51 0.583155 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318022D-01
MO Center= 2.0D-01, 1.9D-01, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.969893 5 C s 22 1.631206 2 C px
36 -1.602230 3 C s 6 1.552408 1 C s
7 1.266220 1 C px 83 -1.253921 6 C py
52 -1.216846 4 C px 37 -1.167842 3 C px
21 -1.054502 2 C s 67 -0.918516 5 C px
Vector 70 Occ=0.000000D+00 E= 2.411667D-01
MO Center= 2.2D-01, -4.4D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.927820 7 C s 82 1.377202 6 C px
36 -1.059381 3 C s 97 1.011177 7 C px
81 -0.895444 6 C s 53 -0.796719 4 C py
218 0.784387 18 H s 51 0.764361 4 C s
66 -0.754448 5 C s 52 -0.725673 4 C px
Vector 71 Occ=0.000000D+00 E= 2.621580D-01
MO Center= 1.6D-01, 7.7D-01, 7.9D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.582912 5 C s 96 -1.354144 7 C s
82 -0.932453 6 C px 38 -0.752573 3 C py
201 0.745622 14 O s 156 -0.674260 11 O s
172 -0.637230 12 N px 22 -0.632004 2 C px
98 0.629161 7 C py 173 -0.616041 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741101D-01
MO Center= -3.7D-01, -1.1D+00, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.858543 3 C s 52 1.076631 4 C px
96 -0.903177 7 C s 114 0.862917 8 N pz
126 0.862979 9 O s 23 -0.844008 2 C py
112 0.778573 8 N px 66 -0.707371 5 C s
141 -0.702857 10 O s 68 -0.647533 5 C py
Vector 73 Occ=0.000000D+00 E= 3.400735D-01
MO Center= 6.1D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.645037 6 C s 97 -1.726649 7 C px
51 -1.550050 4 C s 23 1.535475 2 C py
68 1.484764 5 C py 36 -1.232102 3 C s
37 1.034336 3 C px 83 0.833308 6 C py
113 -0.757322 8 N py 141 -0.737481 10 O s
Vector 74 Occ=0.000000D+00 E= 3.716929D-01
MO Center= 2.6D-03, -5.4D-02, -9.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.955217 4 C s 22 3.015085 2 C px
81 2.998114 6 C s 96 -2.933520 7 C s
66 -2.915054 5 C s 67 2.864004 5 C px
37 -2.682449 3 C px 36 -2.658658 3 C s
83 2.477537 6 C py 98 -2.427882 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817415D-01
MO Center= -4.2D-02, 1.5D-01, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.614281 2 C s 38 2.936494 3 C py
22 2.644371 2 C px 66 -1.983305 5 C s
98 -1.882954 7 C py 37 1.800546 3 C px
52 1.540710 4 C px 23 1.496952 2 C py
172 -1.364967 12 N px 53 -1.356264 4 C py
Vector 76 Occ=0.000000D+00 E= 3.869587D-01
MO Center= 5.6D-01, 1.3D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.060620 7 C px 23 2.959804 2 C py
82 -2.926996 6 C px 68 -2.444690 5 C py
52 2.073154 4 C px 53 -1.772542 4 C py
37 1.679345 3 C px 98 1.358561 7 C py
38 1.316112 3 C py 83 -1.163794 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374677D-01
MO Center= 3.1D-01, -6.9D-02, -4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.435289 2 C py 37 -0.431476 3 C px
20 0.424908 2 C pz 95 0.426102 7 C pz
50 0.414991 4 C pz 80 0.377418 6 C pz
35 0.366413 3 C pz 99 -0.365922 7 C pz
97 0.342769 7 C px 65 0.332838 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.469520D-01
MO Center= -7.6D-01, 2.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.255698 7 C s 36 1.192990 3 C s
38 1.040502 3 C py 173 0.965802 12 N py
37 -0.884757 3 C px 113 0.854160 8 N py
97 0.793890 7 C px 98 0.785006 7 C py
8 0.609932 1 C py 23 -0.561456 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489719D-01
MO Center= 3.0D-01, -6.9D-02, -5.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.146606 2 C s 96 0.789929 7 C s
98 -0.783551 7 C py 22 0.715348 2 C px
66 0.582690 5 C s 113 -0.563547 8 N py
92 -0.526362 7 C s 36 0.518942 3 C s
38 0.508729 3 C py 32 -0.459126 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753603D-01
MO Center= 8.8D-01, -2.0D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303751 5 C px 81 1.548175 6 C s
51 1.502214 4 C s 36 -1.406605 3 C s
156 -1.136906 11 O s 96 -1.067185 7 C s
53 -0.971448 4 C py 83 0.930578 6 C py
82 -0.839601 6 C px 21 0.618209 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850719D-01
MO Center= -2.5D-01, -2.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.955101 5 C px 9 0.844905 1 C pz
96 -0.732808 7 C s 53 -0.653070 4 C py
51 0.645273 4 C s 38 0.619256 3 C py
81 0.579530 6 C s 82 -0.467454 6 C px
98 0.464760 7 C py 156 -0.447957 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955215D-01
MO Center= 2.3D-01, -1.3D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.854829 7 C py 52 0.627340 4 C px
21 -0.524310 2 C s 96 0.502663 7 C s
7 0.497889 1 C px 38 -0.483656 3 C py
37 0.447470 3 C px 113 0.436196 8 N py
36 0.431999 3 C s 82 0.413390 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110838D-01
MO Center= 5.3D-01, 1.7D-02, -2.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.610958 6 C pz 80 0.557148 6 C pz
51 -0.491507 4 C s 54 0.417276 4 C pz
52 0.382664 4 C px 82 0.379589 6 C px
81 -0.374536 6 C s 35 -0.372437 3 C pz
50 -0.366600 4 C pz 173 -0.362892 12 N py
center of mass
--------------
x = 0.03075677 y = -0.01038203 z = -0.05805278
moments of inertia (a.u.)
------------------
3188.730480156293 29.454396113210 13.428532269117
29.454396113210 1914.748101195758 -77.042424506488
13.428532269117 -77.042424506488 4904.424632852741
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222147 -0.702421 -0.702421 2.626989
1 0 1 0 0.482894 0.363606 0.363606 -0.244318
1 0 0 1 0.034921 2.882831 2.882831 -5.730741
2 2 0 0 -52.146088 -518.460074 -518.460074 984.774060
2 1 1 0 4.647193 6.219941 6.219941 -7.792689
2 1 0 1 -0.482977 3.965457 3.965457 -8.413891
2 0 2 0 -71.489927 -818.724035 -818.724035 1565.958143
2 0 1 1 0.180887 -19.144478 -19.144478 38.469843
2 0 0 2 -58.782037 -55.842873 -55.842873 52.903709
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341788 -0.133593 0.082064 0.000010 -0.000032 -0.000348
2 C -1.492423 -0.043832 -0.032660 -0.000021 0.000163 0.000204
3 C -0.074551 2.226670 0.013318 -0.000079 0.000036 -0.000117
4 C 2.568830 2.334653 -0.071636 -0.000045 -0.000077 -0.000016
5 C 3.974586 0.094632 -0.108491 0.000008 -0.000057 0.000274
6 C 2.684809 -2.219906 -0.102354 0.000050 0.000022 -0.000279
7 C 0.044923 -2.236553 -0.125009 -0.000131 -0.000154 0.000054
8 N -1.070952 -4.815634 -0.252258 0.000182 0.000121 0.000086
9 O -2.850207 -5.172496 -1.733431 -0.000106 0.000007 -0.000040
10 O -0.074910 -6.456680 1.087471 0.000018 -0.000013 0.000056
11 O 6.547697 0.026157 -0.154840 0.000047 0.000065 -0.000347
12 N -1.334271 4.735036 0.150389 -0.000149 -0.000049 -0.000001
13 O -3.481418 4.849583 1.077808 0.000087 0.000013 0.000037
14 O -0.125155 6.579330 -0.650194 0.000020 -0.000048 0.000003
15 H -5.188965 1.207733 -1.264616 0.000018 0.000077 0.000129
16 H -5.007229 0.446620 1.967633 -0.000014 -0.000035 -0.000066
17 H -5.042269 -2.032563 -0.351518 0.000035 -0.000005 0.000084
18 H 3.469337 4.194419 -0.107779 0.000029 -0.000006 -0.000004
19 H 3.730351 -3.998338 -0.090045 0.000054 0.000035 0.000082
20 H 7.187940 1.762427 -0.117232 -0.000010 -0.000063 0.000208
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.17 |
----------------------------------------
| WALL | 0.00 | 2.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -754.98371517 -3.9D-06 0.00015 0.00004 0.00170 0.00500 212.3
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 1.50979 -0.00006
2 Stretch 1 15 1.10120 -0.00004
3 Stretch 1 16 1.10176 -0.00006
4 Stretch 1 17 1.09538 -0.00003
5 Stretch 2 3 1.41674 -0.00012
6 Stretch 2 7 1.41796 0.00007
7 Stretch 3 4 1.40071 0.00005
8 Stretch 3 12 1.48713 -0.00005
9 Stretch 4 5 1.39959 0.00001
10 Stretch 4 18 1.09361 0.00001
11 Stretch 5 6 1.40213 -0.00009
12 Stretch 5 11 1.36233 0.00004
13 Stretch 6 7 1.39705 0.00007
14 Stretch 6 19 1.09171 -0.00000
15 Stretch 7 8 1.48858 -0.00015
16 Stretch 8 9 1.23956 0.00011
17 Stretch 8 10 1.23877 0.00005
18 Stretch 11 20 0.97947 -0.00006
19 Stretch 12 13 1.23916 -0.00007
20 Stretch 12 14 1.24152 -0.00003
21 Bend 1 2 3 123.70385 0.00000
22 Bend 1 2 7 123.27276 0.00000
23 Bend 2 1 15 111.11717 0.00001
24 Bend 2 1 16 110.29446 0.00001
25 Bend 2 1 17 111.00200 -0.00001
26 Bend 2 3 4 124.25884 -0.00001
27 Bend 2 3 12 121.35963 -0.00001
28 Bend 2 7 6 124.62789 -0.00001
29 Bend 2 7 8 121.61674 0.00002
30 Bend 3 2 7 113.00028 -0.00001
31 Bend 3 4 5 119.78112 0.00005
32 Bend 3 4 18 118.19169 -0.00001
33 Bend 3 12 13 118.29407 0.00002
34 Bend 3 12 14 117.00012 -0.00004
35 Bend 4 3 12 114.38119 0.00002
36 Bend 4 5 6 118.75509 -0.00001
37 Bend 4 5 11 123.64266 0.00001
38 Bend 5 4 18 122.02719 -0.00004
39 Bend 5 6 7 119.48749 -0.00001
40 Bend 5 6 19 120.42016 -0.00003
41 Bend 5 11 20 108.68762 0.00001
42 Bend 6 5 11 117.60215 -0.00000
43 Bend 6 7 8 113.75526 -0.00001
44 Bend 7 6 19 120.09156 0.00004
45 Bend 7 8 9 118.00788 -0.00000
46 Bend 7 8 10 116.61867 -0.00001
47 Bend 9 8 10 125.32922 0.00002
48 Bend 13 12 14 124.69764 0.00002
49 Bend 15 1 16 106.04165 -0.00003
50 Bend 15 1 17 108.54222 0.00005
51 Bend 16 1 17 109.70621 -0.00002
52 Torsion 1 2 3 4 179.46849 0.00003
53 Torsion 1 2 3 12 -0.75388 0.00004
54 Torsion 1 2 7 6 -176.57640 -0.00006
55 Torsion 1 2 7 8 3.29028 -0.00006
56 Torsion 2 3 4 5 -2.57753 0.00001
57 Torsion 2 3 4 18 177.40368 -0.00000
58 Torsion 2 3 12 13 24.53806 0.00003
59 Torsion 2 3 12 14 -156.45236 -0.00001
60 Torsion 2 7 6 5 -3.17090 0.00004
61 Torsion 2 7 6 19 177.14936 -0.00000
62 Torsion 2 7 8 9 44.58033 -0.00002
63 Torsion 2 7 8 10 -137.70824 0.00002
64 Torsion 3 2 1 15 47.94413 -0.00005
65 Torsion 3 2 1 16 -69.35636 -0.00002
66 Torsion 3 2 1 17 168.83620 0.00000
67 Torsion 3 2 7 6 1.73180 -0.00004
68 Torsion 3 2 7 8 -178.40153 -0.00004
69 Torsion 3 4 5 6 1.07267 -0.00001
70 Torsion 3 4 5 11 -179.04562 -0.00003
71 Torsion 4 3 2 7 1.16874 0.00001
72 Torsion 4 3 12 13 -155.66372 0.00004
73 Torsion 4 3 12 14 23.34586 0.00000
74 Torsion 4 5 6 7 1.62346 -0.00002
75 Torsion 4 5 6 19 -178.69788 0.00003
76 Torsion 4 5 11 20 1.30569 0.00011
77 Torsion 5 4 3 12 177.63096 0.00000
78 Torsion 5 6 7 8 176.95314 0.00005
79 Torsion 6 5 4 18 -178.90779 0.00001
80 Torsion 6 5 11 20 -178.81133 0.00009
81 Torsion 6 7 8 9 -135.53953 -0.00003
82 Torsion 6 7 8 10 42.17190 0.00001
83 Torsion 7 2 1 15 -133.92789 -0.00003
84 Torsion 7 2 1 16 108.77162 0.00000
85 Torsion 7 2 1 17 -13.03582 0.00003
86 Torsion 7 2 3 12 -179.05363 0.00002
87 Torsion 7 6 5 11 -178.26542 -0.00000
88 Torsion 8 7 6 19 -2.72659 0.00000
89 Torsion 11 5 4 18 0.97392 -0.00001
90 Torsion 11 5 6 19 1.41325 0.00005
91 Torsion 12 3 4 18 -2.38784 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 206.1
Time prior to 1st pass: 206.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837045335 -1.64D+03 6.30D-05 6.03D-05 207.1
d= 0,ls=0.0,diis 2 -754.9837186481 -1.41D-05 1.36D-05 1.68D-06 208.0
d= 0,ls=0.0,diis 3 -754.9837180001 6.48D-07 1.10D-05 7.16D-06 209.0
d= 0,ls=0.0,diis 4 -754.9837186994 -6.99D-07 4.89D-06 1.66D-06 209.9
Total DFT energy = -754.983718699395
One electron energy = -2792.082580487807
Coulomb energy = 1245.682878858110
Exchange-Corr. energy = -95.869454270846
Nuclear repulsion energy = 887.285437201149
Numeric. integr. density = 102.000016370816
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912362D+00
MO Center= -2.3D+00, -7.1D-02, 4.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136258D+00
MO Center= -6.6D-01, -2.8D+00, -1.5D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351081 8 N s 111 0.243502 8 N s
122 0.232340 9 O s 137 0.233068 10 O s
126 0.194123 9 O s 141 0.189956 10 O s
106 -0.163762 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134480D+00
MO Center= -8.3D-01, 2.7D+00, 9.6D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351270 12 N s 171 0.240522 12 N s
182 0.233835 13 O s 197 0.231133 14 O s
186 0.195501 13 O s 201 0.188881 14 O s
166 -0.163559 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009234D+00
MO Center= 3.2D+00, 1.6D-01, -7.1D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469161 11 O s 152 0.437383 11 O s
151 -0.201082 11 O s 62 0.158994 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744696D-01
MO Center= -7.0D-01, -2.9D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316477 9 O s 137 -0.314550 10 O s
126 0.300760 9 O s 141 -0.297519 10 O s
110 -0.218852 8 N pz 108 -0.217140 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720334D-01
MO Center= -8.5D-01, 2.8D+00, 9.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314232 13 O s 197 -0.314292 14 O s
201 -0.308891 14 O s 186 0.306868 13 O s
168 -0.262563 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356875D-01
MO Center= 2.9D-01, 3.9D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.201518 3 C s 92 0.202478 7 C s
17 0.194056 2 C s
Vector 21 Occ=2.000000D+00 E=-7.660100D-01
MO Center= 6.9D-02, 1.9D-02, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226156 3 C s 92 -0.222683 7 C s
109 -0.168683 8 N py 169 -0.168757 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392082D-01
MO Center= 5.4D-01, -1.7D-02, -3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225353 5 C s 17 -0.194806 2 C s
77 0.160279 6 C s 47 0.158973 4 C s
66 0.156013 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863939D-01
MO Center= -7.9D-01, -5.4D-02, -8.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206451 1 C s 6 0.201361 1 C s
111 -0.166683 8 N s 109 -0.165062 8 N py
17 0.163300 2 C s 171 -0.164089 12 N s
169 0.157999 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544579D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240962 4 C s 51 0.216279 4 C s
77 -0.215574 6 C s 64 0.208626 5 C py
81 -0.183272 6 C s 171 -0.179141 12 N s
33 0.151145 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273513D-01
MO Center= -5.5D-01, -1.5D-01, -1.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248028 1 C s 2 0.230794 1 C s
18 -0.195156 2 C px 94 -0.173248 7 C py
34 0.156181 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776652D-01
MO Center= 1.2D+00, -3.6D-01, -7.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267815 11 O px 93 0.187938 7 C px
154 0.180870 11 O py 81 0.168782 6 C s
62 -0.158623 5 C s 6 0.157669 1 C s
221 0.152826 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431552D-01
MO Center= -2.5D-01, 7.4D-01, 2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317772 12 N s 186 -0.267394 13 O s
201 -0.261996 14 O s 167 0.204298 12 N s
111 -0.185553 8 N s 19 -0.183513 2 C py
141 0.176349 10 O s 197 -0.162787 14 O s
182 -0.160263 13 O s 32 -0.157788 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230863D-01
MO Center= 3.0D-01, -6.2D-01, -4.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.258892 10 O s 111 0.243392 8 N s
126 -0.235231 9 O s 186 -0.185862 13 O s
63 -0.178025 5 C px 153 0.160376 11 O px
49 -0.158356 4 C py 107 0.155101 8 N s
Vector 29 Occ=2.000000D+00 E=-5.026413D-01
MO Center= -8.6D-02, -2.4D-01, -9.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216448 8 N px 170 -0.180277 12 N pz
33 -0.174510 3 C px 125 -0.165822 9 O pz
48 0.163343 4 C px 110 -0.163640 8 N pz
64 0.159960 5 C py 126 0.160382 9 O s
Vector 30 Occ=2.000000D+00 E=-4.890223D-01
MO Center= -2.9D-01, 2.4D-01, -5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244569 12 N py 110 0.233830 8 N pz
201 0.198602 14 O s 108 -0.187008 8 N px
170 -0.167901 12 N pz 200 -0.156499 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831356D-01
MO Center= -1.7D-01, 1.7D+00, -1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319348 12 N pz 201 0.216663 14 O s
198 0.190409 14 O px 48 0.186200 4 C px
174 0.173338 12 N pz 185 0.165506 13 O pz
169 -0.155336 12 N py 33 -0.153772 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754348D-01
MO Center= -3.8D-01, 1.1D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.232857 12 N pz 126 0.212666 9 O s
109 0.208055 8 N py 19 0.177928 2 C py
123 -0.172429 9 O px 186 -0.170621 13 O s
94 -0.169036 7 C py 183 0.162432 13 O px
49 -0.158877 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677420D-01
MO Center= 5.2D-02, -1.6D+00, 5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.317411 10 O s 110 -0.271586 8 N pz
139 -0.215589 10 O py 126 -0.195183 9 O s
123 0.183278 9 O px 137 0.158616 10 O s
138 0.154968 10 O px 109 0.150081 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646027D-01
MO Center= 4.2D-02, -5.8D-01, -9.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.191397 9 O s 108 0.185984 8 N px
168 0.186757 12 N px 186 0.185786 13 O s
141 -0.179250 10 O s 78 -0.167680 6 C px
81 -0.164006 6 C s 183 -0.158560 13 O px
219 -0.153906 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498953D-01
MO Center= -3.9D-01, 1.6D+00, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255496 12 N px 201 -0.236502 14 O s
186 0.227449 13 O s 199 -0.225479 14 O py
183 -0.214999 13 O px 21 0.164580 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374276D-01
MO Center= 1.2D-01, -1.1D+00, -8.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241482 8 N px 78 0.225362 6 C px
93 -0.213740 7 C px 125 -0.192289 9 O pz
153 0.187767 11 O px 19 -0.165280 2 C py
140 -0.165775 10 O pz 64 -0.155565 5 C py
63 -0.153505 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026599D-01
MO Center= 7.4D-01, 5.4D-02, -9.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259550 5 C pz 155 0.259406 11 O pz
5 0.185510 1 C pz 20 0.170130 2 C pz
159 0.168046 11 O pz 80 0.158752 6 C pz
50 0.155548 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923737D-01
MO Center= 9.8D-01, -1.2D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237985 6 C py 154 -0.211243 11 O py
4 0.191607 1 C py 49 0.184463 4 C py
64 -0.161145 5 C py 219 -0.161093 19 H s
153 0.159080 11 O px 217 0.157049 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820607D-01
MO Center= -3.4D-01, 9.4D-02, 5.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331097 1 C pz 155 -0.278447 11 O pz
65 -0.212853 5 C pz 159 -0.187570 11 O pz
213 0.174110 16 H s 9 0.166390 1 C pz
20 0.150523 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672690D-01
MO Center= -4.3D-01, -3.0D-03, 7.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345107 2 C px 3 0.323683 1 C px
78 -0.201756 6 C px 7 0.184209 1 C px
93 0.171358 7 C px 51 0.157406 4 C s
49 -0.150292 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530632D-01
MO Center= -1.3D+00, -1.3D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356840 1 C py 215 -0.223591 17 H s
216 -0.184289 17 H s 33 0.181042 3 C px
8 0.173867 1 C py 211 0.157748 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523938D-01
MO Center= 2.0D+00, -1.9D-02, -5.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.340992 11 O py 153 -0.223614 11 O px
64 -0.218824 5 C py 158 0.209208 11 O py
79 0.201333 6 C py 156 -0.194775 11 O s
49 0.191376 4 C py 51 -0.186903 4 C s
157 -0.169988 11 O px 48 -0.151414 4 C px
Vector 43 Occ=2.000000D+00 E=-3.225646D-01
MO Center= 5.1D-01, -3.5D-02, 3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348598 11 O pz 159 0.252636 11 O pz
95 -0.223441 7 C pz 35 -0.212000 3 C pz
5 0.199536 1 C pz 20 -0.170442 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851771D-01
MO Center= -2.6D-01, 3.8D-01, 4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.257913 13 O pz 95 0.223546 7 C pz
35 -0.219655 3 C pz 50 -0.200759 4 C pz
200 -0.192541 14 O pz 80 0.190782 6 C pz
189 0.179139 13 O pz 123 0.172444 9 O px
183 0.171916 13 O px
Vector 45 Occ=2.000000D+00 E=-2.838397D-01
MO Center= -4.9D-01, -1.8D+00, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.355916 10 O px 125 0.305004 9 O pz
140 -0.257338 10 O pz 142 0.240829 10 O px
129 0.216615 9 O pz 123 -0.209002 9 O px
144 -0.180955 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803535D-01
MO Center= -7.1D-01, 1.3D+00, -3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.349175 14 O pz 185 0.327415 13 O pz
204 -0.244157 14 O pz 198 -0.238064 14 O px
189 0.229465 13 O pz 123 -0.190796 9 O px
140 -0.180918 10 O pz 202 -0.160205 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700653D-01
MO Center= -8.1D-01, 1.7D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.323429 9 O py 184 -0.300836 13 O py
199 -0.257608 14 O py 139 0.231001 10 O py
128 0.226102 9 O py 188 -0.208561 13 O py
203 -0.181609 14 O py 143 0.166224 10 O py
36 -0.162683 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600498D-01
MO Center= -6.4D-01, -1.8D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.291608 9 O py 139 0.286225 10 O py
199 0.272880 14 O py 184 0.211921 13 O py
128 0.208046 9 O py 143 0.205610 10 O py
198 -0.200827 14 O px 203 0.194365 14 O py
94 0.179683 7 C py 34 0.168911 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451008D-01
MO Center= -8.3D-01, 1.3D+00, 7.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.424786 13 O py 198 0.322367 14 O px
188 0.287882 13 O py 202 0.224142 14 O px
124 0.222977 9 O py 128 0.151255 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433204D-01
MO Center= -3.5D-01, -1.1D+00, -3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.306534 9 O py 138 -0.246864 10 O px
139 -0.216736 10 O py 184 -0.209987 13 O py
128 0.207789 9 O py 140 -0.203893 10 O pz
80 0.197421 6 C pz 142 -0.169421 10 O px
125 -0.160962 9 O pz 198 -0.161444 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302387D-01
MO Center= 9.6D-01, -2.0D-02, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338305 11 O pz 20 0.295364 2 C pz
159 0.267179 11 O pz 65 -0.242757 5 C pz
50 -0.223778 4 C pz 24 0.206996 2 C pz
80 -0.187110 6 C pz 54 -0.175869 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303262D-01
MO Center= -1.9D-01, 7.6D-01, 2.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313457 12 N pz 185 -0.265433 13 O pz
200 -0.249869 14 O pz 54 -0.240234 4 C pz
80 0.239769 6 C pz 84 0.238118 6 C pz
174 0.236014 12 N pz 50 -0.227467 4 C pz
189 -0.219358 13 O pz 204 -0.210751 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217177D-01
MO Center= -6.9D-01, -1.0D+00, -6.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300574 8 N pz 108 -0.262484 8 N px
114 0.253969 8 N pz 140 -0.237762 10 O pz
125 -0.231684 9 O pz 170 0.229437 12 N pz
20 -0.222952 2 C pz 24 -0.209841 2 C pz
123 0.203616 9 O px 144 -0.195290 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.621112D-02
MO Center= 3.0D-01, -3.9D-01, -6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418474 7 C pz 95 0.394840 7 C pz
54 0.360013 4 C pz 50 0.282815 4 C pz
39 -0.212415 3 C pz 24 -0.204689 2 C pz
84 -0.201940 6 C pz 65 -0.192863 5 C pz
35 -0.190868 3 C pz 69 -0.190153 5 C pz
Vector 55 Occ=0.000000D+00 E=-5.149622D-02
MO Center= 4.7D-01, 5.6D-01, 2.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375354 5 C pz 65 0.366764 5 C pz
39 -0.349712 3 C pz 35 -0.328101 3 C pz
84 -0.314579 6 C pz 24 0.301193 2 C pz
20 0.284899 2 C pz 170 0.265357 12 N pz
80 -0.243103 6 C pz 174 0.202856 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.341236D-03
MO Center= 3.5D+00, 1.1D+00, -5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.286065 20 H s 156 -0.958620 11 O s
53 -0.576590 4 C py 218 0.489685 18 H s
158 -0.434758 11 O py 66 -0.354086 5 C s
154 -0.305544 11 O py 67 0.288253 5 C px
68 -0.249905 5 C py 38 0.189101 3 C py
Vector 57 Occ=0.000000D+00 E= 2.901825D-02
MO Center= 4.2D-01, 2.1D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809921 8 N s 171 0.791394 12 N s
218 0.642568 18 H s 96 -0.636553 7 C s
220 0.609117 19 H s 66 -0.559774 5 C s
36 -0.538516 3 C s 6 0.530203 1 C s
156 0.323135 11 O s 51 -0.321505 4 C s
Vector 58 Occ=0.000000D+00 E= 6.880531D-02
MO Center= 4.8D-01, 7.3D-02, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.581236 16 H s 69 0.453545 5 C pz
54 -0.431770 4 C pz 84 -0.427787 6 C pz
39 0.356226 3 C pz 65 0.357821 5 C pz
99 0.333873 7 C pz 9 -0.323773 1 C pz
218 0.295410 18 H s 80 -0.285918 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.330454D-02
MO Center= 7.4D-02, 3.6D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.971442 18 H s 212 0.866056 15 H s
6 -0.806351 1 C s 111 -0.688764 8 N s
171 0.544526 12 N s 220 -0.533890 19 H s
53 -0.508228 4 C py 51 -0.483968 4 C s
81 0.384142 6 C s 8 -0.370822 1 C py
Vector 60 Occ=0.000000D+00 E= 9.410225D-02
MO Center= 2.9D-01, -4.8D-01, 5.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.340988 19 H s 6 -1.053998 1 C s
83 0.760376 6 C py 171 -0.709426 12 N s
38 0.649185 3 C py 216 0.569041 17 H s
218 0.544584 18 H s 82 -0.537607 6 C px
214 0.537330 16 H s 212 0.448638 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047734D-01
MO Center= -1.2D+00, 2.0D-01, 4.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.567702 1 C s 212 -1.109074 15 H s
214 -0.996275 16 H s 111 -0.864042 8 N s
218 0.785047 18 H s 8 0.468734 1 C py
7 -0.404831 1 C px 171 -0.399312 12 N s
21 -0.391050 2 C s 53 -0.386087 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390292D-01
MO Center= -1.7D+00, -2.3D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.532500 17 H s 6 -0.929957 1 C s
96 0.914304 7 C s 8 0.888911 1 C py
171 0.893074 12 N s 36 -0.778267 3 C s
212 -0.562844 15 H s 51 0.452147 4 C s
220 -0.395839 19 H s 82 0.385411 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469185D-01
MO Center= -1.2D+00, 4.4D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.194707 16 H s 212 -1.104146 15 H s
9 -1.057073 1 C pz 51 -0.864688 4 C s
218 0.724096 18 H s 81 0.544024 6 C s
96 -0.540119 7 C s 220 -0.517869 19 H s
171 -0.452405 12 N s 24 0.384097 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488750D-01
MO Center= -9.3D-02, -6.6D-01, 6.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.164620 8 N s 220 -1.143994 19 H s
81 0.913638 6 C s 214 -0.864471 16 H s
51 -0.794666 4 C s 83 -0.753380 6 C py
218 0.703314 18 H s 9 0.663012 1 C pz
98 0.657159 7 C py 216 0.646038 17 H s
Vector 65 Occ=0.000000D+00 E= 1.679566D-01
MO Center= 8.0D-01, 4.3D-01, -2.9D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.377956 2 C px 67 1.236383 5 C px
7 1.045783 1 C px 6 0.935911 1 C s
218 0.936148 18 H s 53 -0.775725 4 C py
83 0.760084 6 C py 38 0.755936 3 C py
98 -0.721521 7 C py 222 -0.597111 20 H s
Vector 66 Occ=0.000000D+00 E= 1.694248D-01
MO Center= -6.0D-03, 6.7D-02, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.883711 2 C s 66 1.765224 5 C s
36 -0.952543 3 C s 96 -0.872709 7 C s
7 -0.853881 1 C px 81 -0.729666 6 C s
82 -0.676007 6 C px 52 -0.592988 4 C px
171 0.592056 12 N s 6 -0.558151 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027615D-01
MO Center= -4.6D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066536 8 N py 82 0.930489 6 C px
98 0.883356 7 C py 6 -0.843733 1 C s
141 0.744245 10 O s 111 -0.734253 8 N s
97 0.718080 7 C px 126 0.674470 9 O s
68 0.666880 5 C py 22 -0.653094 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118474D-01
MO Center= -9.1D-01, 1.7D+00, 4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.939410 12 N s 173 0.908385 12 N py
186 -0.813983 13 O s 36 0.752154 3 C s
81 0.742619 6 C s 6 0.681827 1 C s
37 -0.681203 3 C px 201 -0.646154 14 O s
66 -0.609656 5 C s 51 0.581421 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317919D-01
MO Center= 2.0D-01, 1.9D-01, -2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966290 5 C s 22 1.629962 2 C px
36 -1.603640 3 C s 6 1.553135 1 C s
7 1.265452 1 C px 83 -1.252837 6 C py
52 -1.219453 4 C px 37 -1.170147 3 C px
21 -1.055934 2 C s 67 -0.917284 5 C px
Vector 70 Occ=0.000000D+00 E= 2.411449D-01
MO Center= 2.2D-01, -4.3D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.930889 7 C s 82 1.377268 6 C px
36 -1.061352 3 C s 97 1.010769 7 C px
81 -0.894225 6 C s 53 -0.797507 4 C py
218 0.786359 18 H s 51 0.760364 4 C s
66 -0.754173 5 C s 52 -0.725475 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620926D-01
MO Center= 1.5D-01, 7.7D-01, -2.5D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.584243 5 C s 96 -1.361099 7 C s
82 -0.934548 6 C px 38 -0.752166 3 C py
201 0.746048 14 O s 156 -0.673917 11 O s
172 -0.637749 12 N px 22 -0.629656 2 C px
98 0.626605 7 C py 173 -0.615917 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741652D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.855575 3 C s 52 1.075188 4 C px
96 -0.891824 7 C s 114 0.864965 8 N pz
126 0.863862 9 O s 23 -0.842033 2 C py
112 0.777060 8 N px 66 -0.712269 5 C s
141 -0.704800 10 O s 81 -0.654247 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401046D-01
MO Center= 6.1D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.640010 6 C s 97 -1.725768 7 C px
51 -1.557542 4 C s 23 1.536993 2 C py
68 1.482216 5 C py 36 -1.225527 3 C s
37 1.041781 3 C px 83 0.829227 6 C py
113 -0.759291 8 N py 141 -0.737939 10 O s
Vector 74 Occ=0.000000D+00 E= 3.716757D-01
MO Center= 3.6D-03, -5.5D-02, -9.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.952726 4 C s 22 3.015114 2 C px
81 2.999763 6 C s 96 -2.932656 7 C s
66 -2.914163 5 C s 67 2.863702 5 C px
37 -2.684720 3 C px 36 -2.658411 3 C s
83 2.480269 6 C py 98 -2.430114 7 C py
Vector 75 Occ=0.000000D+00 E= 3.816904D-01
MO Center= -3.9D-02, 1.4D-01, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.606483 2 C s 38 2.938704 3 C py
22 2.640454 2 C px 66 -1.983730 5 C s
98 -1.874582 7 C py 37 1.807933 3 C px
52 1.551406 4 C px 23 1.508115 2 C py
53 -1.363565 4 C py 172 -1.365216 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869151D-01
MO Center= 5.6D-01, 1.3D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.059749 7 C px 23 2.950061 2 C py
82 -2.927568 6 C px 68 -2.442620 5 C py
52 2.062547 4 C px 53 -1.769821 4 C py
37 1.666279 3 C px 98 1.363876 7 C py
38 1.305147 3 C py 83 -1.163496 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374899D-01
MO Center= 3.1D-01, -6.7D-02, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.432410 2 C py 37 -0.427981 3 C px
20 0.424776 2 C pz 95 0.426262 7 C pz
50 0.415493 4 C pz 80 0.377998 6 C pz
35 0.366534 3 C pz 99 -0.365859 7 C pz
97 0.340465 7 C px 65 0.333393 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470477D-01
MO Center= -7.5D-01, 2.9D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.248688 7 C s 36 1.197961 3 C s
38 1.049680 3 C py 173 0.971468 12 N py
37 -0.885129 3 C px 113 0.849323 8 N py
97 0.794721 7 C px 98 0.778360 7 C py
8 0.607255 1 C py 23 -0.559840 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489883D-01
MO Center= 2.9D-01, -8.8D-02, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.145169 2 C s 96 0.803152 7 C s
98 -0.791946 7 C py 22 0.714347 2 C px
66 0.581068 5 C s 113 -0.573429 8 N py
92 -0.529557 7 C s 36 0.504213 3 C s
38 0.499356 3 C py 32 -0.454851 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753324D-01
MO Center= 8.8D-01, -1.9D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303786 5 C px 81 1.546296 6 C s
51 1.501661 4 C s 36 -1.404531 3 C s
156 -1.137723 11 O s 96 -1.069350 7 C s
53 -0.970470 4 C py 83 0.929556 6 C py
82 -0.839993 6 C px 21 0.616923 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850797D-01
MO Center= -2.5D-01, -2.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.953046 5 C px 9 0.845650 1 C pz
96 -0.731765 7 C s 53 -0.651929 4 C py
51 0.644747 4 C s 38 0.618219 3 C py
81 0.578448 6 C s 82 -0.465940 6 C px
98 0.464341 7 C py 156 -0.447039 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954859D-01
MO Center= 2.3D-01, -1.3D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856240 7 C py 52 0.627220 4 C px
21 -0.525324 2 C s 96 0.504873 7 C s
7 0.497592 1 C px 38 -0.484475 3 C py
37 0.446680 3 C px 113 0.437205 8 N py
36 0.434469 3 C s 82 0.415887 6 C px
Vector 83 Occ=0.000000D+00 E= 5.111205D-01
MO Center= 5.3D-01, 1.4D-02, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611427 6 C pz 80 0.557832 6 C pz
51 -0.490326 4 C s 54 0.417503 4 C pz
52 0.382907 4 C px 82 0.377878 6 C px
81 -0.375366 6 C s 35 -0.372637 3 C pz
50 -0.366886 4 C pz 173 -0.360470 12 N py
center of mass
--------------
x = 0.03052785 y = -0.01035895 z = -0.05923195
moments of inertia (a.u.)
------------------
3188.397019305740 30.026377156123 12.025253356857
30.026377156123 1914.802301084138 -77.041240388592
12.025253356857 -77.041240388592 4904.176943387716
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.223803 -0.690922 -0.690922 2.605647
1 0 1 0 0.481140 0.361732 0.361732 -0.242325
1 0 0 1 0.036103 2.938453 2.938453 -5.840804
2 2 0 0 -52.141114 -518.471459 -518.471459 984.801804
2 1 1 0 4.650480 6.365144 6.365144 -8.079808
2 1 0 1 -0.519921 3.620660 3.620660 -7.761242
2 0 2 0 -71.496107 -818.649273 -818.649273 1565.802440
2 0 1 1 0.177486 -19.145205 -19.145205 38.467896
2 0 0 2 -58.781838 -55.846886 -55.846886 52.911935
Line search:
step= 1.00 grad=-5.0D-06 hess= 1.5D-06 energy= -754.983719 mode=accept
new step= 1.00 predicted energy= -754.983719
--------
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 C 6.0000 -2.29736602 -0.07080851 0.04585792
2 C 6.0000 -0.78969987 -0.02316059 -0.01697175
3 C 6.0000 -0.03930302 1.17860374 0.00707333
4 C 6.0000 1.35957126 1.23569814 -0.03757529
5 C 6.0000 2.10339980 0.05011111 -0.05590784
6 C 6.0000 1.42074991 -1.17466677 -0.05269937
7 C 6.0000 0.02392859 -1.18353799 -0.06614421
8 N 7.0000 -0.56679941 -2.54814856 -0.13556524
9 O 8.0000 -1.50706572 -2.73553777 -0.92106119
10 O 8.0000 -0.04039245 -3.41767269 0.57237393
11 O 8.0000 3.46475141 0.01340958 -0.07815707
12 N 7.0000 -0.70648266 2.50549379 0.07754246
13 O 8.0000 -1.84367975 2.56578828 0.56655503
14 O 8.0000 -0.06699321 3.48163365 -0.34632511
15 H 1.0000 -2.74625489 0.63867331 -0.66698094
16 H 1.0000 -2.64799645 0.23744768 1.04389486
17 H 1.0000 -2.66851688 -1.07592798 -0.18220203
18 H 1.0000 1.83627383 2.21975754 -0.05714095
19 H 1.0000 1.97367975 -2.11613776 -0.04787838
20 H 1.0000 3.80399183 0.93213474 -0.06323522
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2854372011
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6056467513 -0.2423245711 -5.8408040807
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 210.1
Time prior to 1st pass: 210.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837188121 -1.64D+03 1.08D-05 5.46D-07 211.0
d= 0,ls=0.0,diis 2 -754.9837177630 1.05D-06 8.76D-06 1.01D-05 212.0
d= 0,ls=0.0,diis 3 -754.9837188532 -1.09D-06 1.48D-06 1.87D-07 212.9
d= 0,ls=0.0,diis 4 -754.9837188755 -2.23D-08 2.43D-07 3.14D-09 213.9
Total DFT energy = -754.983718875468
One electron energy = -2792.082639662010
Coulomb energy = 1245.682922398515
Exchange-Corr. energy = -95.869438813123
Nuclear repulsion energy = 887.285437201149
Numeric. integr. density = 102.000016370170
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912387D+00
MO Center= -2.3D+00, -7.1D-02, 4.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136262D+00
MO Center= -6.6D-01, -2.8D+00, -1.5D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351084 8 N s 111 0.243509 8 N s
122 0.232313 9 O s 137 0.233092 10 O s
126 0.194099 9 O s 141 0.189978 10 O s
106 -0.163764 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134464D+00
MO Center= -8.3D-01, 2.7D+00, 9.6D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351265 12 N s 171 0.240516 12 N s
182 0.233865 13 O s 197 0.231111 14 O s
186 0.195530 13 O s 201 0.188862 14 O s
166 -0.163558 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009226D+00
MO Center= 3.2D+00, 1.6D-01, -7.1D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469159 11 O s 152 0.437380 11 O s
151 -0.201081 11 O s 62 0.158999 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744715D-01
MO Center= -7.0D-01, -2.9D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316483 9 O s 137 -0.314542 10 O s
126 0.300762 9 O s 141 -0.297512 10 O s
110 -0.218855 8 N pz 108 -0.217142 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720202D-01
MO Center= -8.5D-01, 2.8D+00, 9.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314225 13 O s 197 -0.314303 14 O s
201 -0.308900 14 O s 186 0.306869 13 O s
168 -0.262556 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356971D-01
MO Center= 2.9D-01, 3.5D-03, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202520 7 C s 32 0.201479 3 C s
17 0.194084 2 C s
Vector 21 Occ=2.000000D+00 E=-7.660117D-01
MO Center= 6.9D-02, 1.9D-02, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226187 3 C s 92 -0.222661 7 C s
109 -0.168677 8 N py 169 -0.168751 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392168D-01
MO Center= 5.4D-01, -1.7D-02, -3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225340 5 C s 17 -0.194828 2 C s
77 0.160311 6 C s 47 0.158958 4 C s
66 0.156008 5 C s
Vector 23 Occ=2.000000D+00 E=-6.864005D-01
MO Center= -7.9D-01, -5.4D-02, -8.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206444 1 C s 6 0.201358 1 C s
111 -0.166692 8 N s 109 -0.165072 8 N py
17 0.163261 2 C s 171 -0.164074 12 N s
169 0.158005 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544563D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240969 4 C s 51 0.216275 4 C s
77 -0.215573 6 C s 64 0.208624 5 C py
81 -0.183279 6 C s 171 -0.179153 12 N s
33 0.151150 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273614D-01
MO Center= -5.5D-01, -1.5D-01, -1.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248033 1 C s 2 0.230796 1 C s
18 -0.195169 2 C px 94 -0.173272 7 C py
34 0.156187 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776691D-01
MO Center= 1.2D+00, -3.6D-01, -7.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267812 11 O px 93 0.187953 7 C px
154 0.180877 11 O py 81 0.168758 6 C s
62 -0.158646 5 C s 6 0.157657 1 C s
221 0.152830 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431560D-01
MO Center= -2.5D-01, 7.4D-01, 2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317748 12 N s 186 -0.267363 13 O s
201 -0.261951 14 O s 167 0.204283 12 N s
111 -0.185608 8 N s 19 -0.183578 2 C py
141 0.176420 10 O s 197 -0.162762 14 O s
182 -0.160248 13 O s 32 -0.157789 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230844D-01
MO Center= 3.0D-01, -6.1D-01, -4.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.258910 10 O s 111 0.243362 8 N s
126 -0.235166 9 O s 186 -0.185947 13 O s
63 -0.178026 5 C px 153 0.160367 11 O px
49 -0.158350 4 C py 107 0.155080 8 N s
Vector 29 Occ=2.000000D+00 E=-5.026395D-01
MO Center= -8.6D-02, -2.4D-01, -9.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216529 8 N px 170 -0.180143 12 N pz
33 -0.174470 3 C px 125 -0.165849 9 O pz
48 0.163312 4 C px 110 -0.163784 8 N pz
64 0.159974 5 C py 126 0.160352 9 O s
Vector 30 Occ=2.000000D+00 E=-4.890180D-01
MO Center= -2.9D-01, 2.4D-01, -5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244534 12 N py 110 0.233771 8 N pz
201 0.198571 14 O s 108 -0.186882 8 N px
170 -0.168122 12 N pz 200 -0.156565 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831247D-01
MO Center= -1.7D-01, 1.7D+00, -1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319122 12 N pz 201 0.216674 14 O s
198 0.190438 14 O px 48 0.186250 4 C px
174 0.173222 12 N pz 185 0.165505 13 O pz
169 -0.155460 12 N py 33 -0.153782 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754335D-01
MO Center= -3.8D-01, 1.1D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.233092 12 N pz 126 0.212561 9 O s
109 0.208019 8 N py 19 0.177930 2 C py
123 -0.172330 9 O px 186 -0.170683 13 O s
94 -0.168998 7 C py 183 0.162549 13 O px
49 -0.158764 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677455D-01
MO Center= 5.2D-02, -1.6D+00, 5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.317419 10 O s 110 -0.271631 8 N pz
139 -0.215636 10 O py 126 -0.195330 9 O s
123 0.183343 9 O px 137 0.158614 10 O s
138 0.154964 10 O px 109 0.150081 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646062D-01
MO Center= 4.2D-02, -5.8D-01, -9.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.191417 9 O s 108 0.185999 8 N px
168 0.186661 12 N px 186 0.185638 13 O s
141 -0.179043 10 O s 78 -0.167699 6 C px
81 -0.164115 6 C s 183 -0.158438 13 O px
219 -0.153986 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498937D-01
MO Center= -3.9D-01, 1.6D+00, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255569 12 N px 201 -0.236610 14 O s
186 0.227497 13 O s 199 -0.225542 14 O py
183 -0.215053 13 O px 21 0.164559 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374365D-01
MO Center= 1.2D-01, -1.1D+00, -8.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241516 8 N px 78 0.225307 6 C px
93 -0.213703 7 C px 125 -0.192300 9 O pz
153 0.187742 11 O px 19 -0.165302 2 C py
140 -0.165792 10 O pz 64 -0.155557 5 C py
63 -0.153490 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026641D-01
MO Center= 7.4D-01, 5.4D-02, -9.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259470 5 C pz 155 0.259284 11 O pz
5 0.185624 1 C pz 20 0.170204 2 C pz
159 0.167964 11 O pz 80 0.158749 6 C pz
50 0.155498 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923768D-01
MO Center= 9.8D-01, -1.2D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237990 6 C py 154 -0.211206 11 O py
4 0.191622 1 C py 49 0.184488 4 C py
64 -0.161167 5 C py 219 -0.161094 19 H s
153 0.159044 11 O px 217 0.157048 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820673D-01
MO Center= -3.4D-01, 9.4D-02, 5.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331048 1 C pz 155 -0.278508 11 O pz
65 -0.212952 5 C pz 159 -0.187608 11 O pz
213 0.174083 16 H s 9 0.166369 1 C pz
20 0.150463 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672828D-01
MO Center= -4.3D-01, -2.9D-03, 7.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345141 2 C px 3 0.323710 1 C px
78 -0.201777 6 C px 7 0.184216 1 C px
93 0.171400 7 C px 51 0.157292 4 C s
49 -0.150245 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530703D-01
MO Center= -1.3D+00, -1.3D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.357261 1 C py 215 -0.223682 17 H s
216 -0.184301 17 H s 33 0.180624 3 C px
8 0.174146 1 C py 211 0.158201 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523922D-01
MO Center= 2.0D+00, -1.7D-02, -5.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.342001 11 O py 153 -0.224245 11 O px
64 -0.218844 5 C py 158 0.209820 11 O py
79 0.200967 6 C py 156 -0.195298 11 O s
49 0.191063 4 C py 51 -0.187071 4 C s
157 -0.170451 11 O px 48 -0.152387 4 C px
Vector 43 Occ=2.000000D+00 E=-3.225694D-01
MO Center= 5.1D-01, -3.5D-02, 3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348595 11 O pz 159 0.252633 11 O pz
95 -0.223503 7 C pz 35 -0.211939 3 C pz
5 0.199536 1 C pz 20 -0.170475 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851790D-01
MO Center= -2.6D-01, 3.8D-01, 4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.257625 13 O pz 95 0.223740 7 C pz
35 -0.219994 3 C pz 50 -0.201022 4 C pz
200 -0.192102 14 O pz 80 0.190966 6 C pz
189 0.178934 13 O pz 123 0.172047 9 O px
183 0.171872 13 O px
Vector 45 Occ=2.000000D+00 E=-2.838396D-01
MO Center= -4.9D-01, -1.8D+00, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.355751 10 O px 125 0.305219 9 O pz
140 -0.257771 10 O pz 142 0.240715 10 O px
129 0.216758 9 O pz 123 -0.209516 9 O px
144 -0.181259 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803471D-01
MO Center= -7.1D-01, 1.3D+00, -3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.349318 14 O pz 185 0.327584 13 O pz
204 -0.244255 14 O pz 198 -0.238165 14 O px
189 0.229587 13 O pz 123 -0.190590 9 O px
140 -0.180716 10 O pz 202 -0.160273 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700609D-01
MO Center= -8.1D-01, 1.7D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.323430 9 O py 184 -0.300906 13 O py
199 -0.257436 14 O py 139 0.231209 10 O py
128 0.226111 9 O py 188 -0.208606 13 O py
203 -0.181492 14 O py 143 0.166369 10 O py
36 -0.162607 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600468D-01
MO Center= -6.4D-01, -1.8D-01, -6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.291293 9 O py 139 0.286205 10 O py
199 0.272934 14 O py 184 0.212291 13 O py
128 0.207831 9 O py 143 0.205591 10 O py
198 -0.200766 14 O px 203 0.194407 14 O py
94 0.179630 7 C py 34 0.168969 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450978D-01
MO Center= -8.3D-01, 1.3D+00, 7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.424248 13 O py 198 0.322207 14 O px
188 0.287512 13 O py 124 0.223584 9 O py
202 0.224036 14 O px 128 0.151672 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433218D-01
MO Center= -3.5D-01, -1.1D+00, -3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.306357 9 O py 138 -0.246525 10 O px
139 -0.216320 10 O py 184 -0.210614 13 O py
128 0.207682 9 O py 140 -0.203624 10 O pz
80 0.197352 6 C pz 142 -0.169186 10 O px
198 -0.162112 14 O px 125 -0.160854 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.302427D-01
MO Center= 9.6D-01, -2.1D-02, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338319 11 O pz 20 0.295371 2 C pz
159 0.267189 11 O pz 65 -0.242728 5 C pz
50 -0.223799 4 C pz 24 0.207004 2 C pz
80 -0.187101 6 C pz 54 -0.175880 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303226D-01
MO Center= -1.9D-01, 7.6D-01, 2.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313318 12 N pz 185 -0.265303 13 O pz
200 -0.249786 14 O pz 54 -0.240267 4 C pz
80 0.239793 6 C pz 84 0.238144 6 C pz
174 0.235907 12 N pz 50 -0.227497 4 C pz
189 -0.219250 13 O pz 204 -0.210683 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217198D-01
MO Center= -6.9D-01, -1.0D+00, -6.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300483 8 N pz 108 -0.262402 8 N px
114 0.253902 8 N pz 140 -0.237675 10 O pz
125 -0.231633 9 O pz 170 0.229575 12 N pz
20 -0.223006 2 C pz 24 -0.209892 2 C pz
123 0.203573 9 O px 144 -0.195218 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.621645D-02
MO Center= 3.0D-01, -3.9D-01, -6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418500 7 C pz 95 0.394875 7 C pz
54 0.359998 4 C pz 50 0.282806 4 C pz
39 -0.212118 3 C pz 24 -0.204940 2 C pz
84 -0.201747 6 C pz 65 -0.193090 5 C pz
35 -0.190591 3 C pz 69 -0.190378 5 C pz
Vector 55 Occ=0.000000D+00 E=-5.149871D-02
MO Center= 4.7D-01, 5.6D-01, 2.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375214 5 C pz 65 0.366631 5 C pz
39 -0.349865 3 C pz 35 -0.328238 3 C pz
84 -0.314686 6 C pz 24 0.301002 2 C pz
20 0.284734 2 C pz 170 0.265512 12 N pz
80 -0.243185 6 C pz 174 0.202993 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.348134D-03
MO Center= 3.5D+00, 1.1D+00, -5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.286068 20 H s 156 -0.958642 11 O s
53 -0.576575 4 C py 218 0.489653 18 H s
158 -0.434759 11 O py 66 -0.354057 5 C s
154 -0.305540 11 O py 67 0.288262 5 C px
68 -0.249909 5 C py 38 0.189096 3 C py
Vector 57 Occ=0.000000D+00 E= 2.901649D-02
MO Center= 4.2D-01, 2.0D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810071 8 N s 171 0.791256 12 N s
218 0.642420 18 H s 96 -0.636594 7 C s
220 0.609225 19 H s 66 -0.559755 5 C s
36 -0.538462 3 C s 6 0.530296 1 C s
51 -0.321461 4 C s 156 0.323052 11 O s
Vector 58 Occ=0.000000D+00 E= 6.880021D-02
MO Center= 4.8D-01, 7.3D-02, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.581250 16 H s 69 0.453571 5 C pz
54 -0.431824 4 C pz 84 -0.427766 6 C pz
39 0.356257 3 C pz 65 0.357842 5 C pz
99 0.333842 7 C pz 9 -0.323801 1 C pz
218 0.295374 18 H s 80 -0.285910 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.330146D-02
MO Center= 7.4D-02, 3.6D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.971398 18 H s 212 0.866131 15 H s
6 -0.806346 1 C s 111 -0.688578 8 N s
171 0.544724 12 N s 220 -0.533863 19 H s
53 -0.508188 4 C py 51 -0.484010 4 C s
81 0.384144 6 C s 8 -0.370902 1 C py
Vector 60 Occ=0.000000D+00 E= 9.409871D-02
MO Center= 2.9D-01, -4.8D-01, 5.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.341010 19 H s 6 -1.054340 1 C s
83 0.760387 6 C py 171 -0.709232 12 N s
38 0.649101 3 C py 216 0.569119 17 H s
218 0.544373 18 H s 82 -0.537609 6 C px
214 0.537496 16 H s 212 0.448837 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047686D-01
MO Center= -1.2D+00, 2.0D-01, 4.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.567435 1 C s 212 -1.108899 15 H s
214 -0.996203 16 H s 111 -0.864166 8 N s
218 0.785124 18 H s 8 0.468728 1 C py
7 -0.404761 1 C px 171 -0.399144 12 N s
21 -0.391062 2 C s 53 -0.386162 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390253D-01
MO Center= -1.7D+00, -2.3D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.532605 17 H s 6 -0.930039 1 C s
96 0.914069 7 C s 8 0.888970 1 C py
171 0.892853 12 N s 36 -0.778024 3 C s
212 -0.563023 15 H s 51 0.451557 4 C s
220 -0.396410 19 H s 82 0.385526 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469131D-01
MO Center= -1.2D+00, 4.4D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.196101 16 H s 212 -1.104578 15 H s
9 -1.058180 1 C pz 51 -0.863378 4 C s
218 0.722866 18 H s 81 0.542473 6 C s
96 -0.539514 7 C s 220 -0.515813 19 H s
171 -0.451768 12 N s 24 0.384491 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488700D-01
MO Center= -8.9D-02, -6.6D-01, 6.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.165241 8 N s 220 -1.144641 19 H s
81 0.914559 6 C s 214 -0.862501 16 H s
51 -0.796168 4 C s 83 -0.753815 6 C py
218 0.704590 18 H s 9 0.661242 1 C pz
98 0.657472 7 C py 216 0.645455 17 H s
Vector 65 Occ=0.000000D+00 E= 1.679554D-01
MO Center= 7.9D-01, 4.3D-01, 1.1D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.379382 2 C px 67 1.235627 5 C px
7 1.050310 1 C px 6 0.938906 1 C s
218 0.935312 18 H s 53 -0.777137 4 C py
83 0.760910 6 C py 38 0.755599 3 C py
98 -0.719950 7 C py 222 -0.597056 20 H s
Vector 66 Occ=0.000000D+00 E= 1.694189D-01
MO Center= 4.2D-03, 7.0D-02, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.881767 2 C s 66 1.765235 5 C s
36 -0.953205 3 C s 96 -0.872484 7 C s
7 -0.848379 1 C px 81 -0.727798 6 C s
82 -0.676232 6 C px 52 -0.594547 4 C px
171 0.591898 12 N s 6 -0.553295 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027582D-01
MO Center= -4.6D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066531 8 N py 82 0.930525 6 C px
98 0.883311 7 C py 6 -0.844031 1 C s
141 0.744270 10 O s 111 -0.734379 8 N s
97 0.718173 7 C px 126 0.674507 9 O s
68 0.666857 5 C py 22 -0.653179 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118547D-01
MO Center= -9.1D-01, 1.7D+00, 4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.939608 12 N s 173 0.908453 12 N py
186 -0.814046 13 O s 36 0.752092 3 C s
81 0.742729 6 C s 6 0.681335 1 C s
37 -0.681134 3 C px 201 -0.646255 14 O s
66 -0.609789 5 C s 51 0.581216 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317874D-01
MO Center= 2.0D-01, 1.9D-01, -2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966271 5 C s 22 1.629809 2 C px
36 -1.603372 3 C s 6 1.553045 1 C s
7 1.265302 1 C px 83 -1.252905 6 C py
52 -1.219260 4 C px 37 -1.170041 3 C px
21 -1.055810 2 C s 67 -0.917436 5 C px
Vector 70 Occ=0.000000D+00 E= 2.411388D-01
MO Center= 2.2D-01, -4.4D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.931336 7 C s 82 1.377458 6 C px
36 -1.061396 3 C s 97 1.010724 7 C px
81 -0.894378 6 C s 53 -0.797462 4 C py
218 0.786300 18 H s 51 0.760248 4 C s
66 -0.754367 5 C s 52 -0.725367 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620965D-01
MO Center= 1.5D-01, 7.7D-01, -3.8D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.584004 5 C s 96 -1.360566 7 C s
82 -0.934158 6 C px 38 -0.752077 3 C py
201 0.746199 14 O s 156 -0.673954 11 O s
172 -0.637825 12 N px 22 -0.629753 2 C px
98 0.626695 7 C py 173 -0.615977 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741619D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.855662 3 C s 52 1.075135 4 C px
96 -0.891666 7 C s 114 0.864947 8 N pz
126 0.863893 9 O s 23 -0.842115 2 C py
112 0.777035 8 N px 66 -0.712660 5 C s
141 -0.704728 10 O s 81 -0.654157 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401013D-01
MO Center= 6.1D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.640143 6 C s 97 -1.726047 7 C px
51 -1.557256 4 C s 23 1.537081 2 C py
68 1.481964 5 C py 36 -1.225617 3 C s
37 1.041721 3 C px 83 0.829114 6 C py
113 -0.759254 8 N py 141 -0.737978 10 O s
Vector 74 Occ=0.000000D+00 E= 3.716703D-01
MO Center= 3.4D-03, -5.5D-02, -9.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.952426 4 C s 22 3.015969 2 C px
81 2.999543 6 C s 96 -2.932610 7 C s
66 -2.914767 5 C s 67 2.863576 5 C px
37 -2.684361 3 C px 36 -2.658797 3 C s
83 2.480551 6 C py 98 -2.430883 7 C py
Vector 75 Occ=0.000000D+00 E= 3.816872D-01
MO Center= -3.9D-02, 1.4D-01, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.605843 2 C s 38 2.938310 3 C py
22 2.639381 2 C px 66 -1.982863 5 C s
98 -1.873575 7 C py 37 1.809135 3 C px
52 1.552390 4 C px 23 1.508954 2 C py
53 -1.363127 4 C py 172 -1.365435 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869130D-01
MO Center= 5.6D-01, 1.3D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.059600 7 C px 23 2.949519 2 C py
82 -2.927550 6 C px 68 -2.442635 5 C py
52 2.062099 4 C px 53 -1.769954 4 C py
37 1.665585 3 C px 98 1.363735 7 C py
38 1.304934 3 C py 83 -1.163284 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374825D-01
MO Center= 3.1D-01, -6.8D-02, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.432444 2 C py 37 -0.428082 3 C px
20 0.424825 2 C pz 95 0.426325 7 C pz
50 0.415353 4 C pz 80 0.378017 6 C pz
35 0.366473 3 C pz 99 -0.365907 7 C pz
97 0.340495 7 C px 65 0.333338 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470446D-01
MO Center= -7.5D-01, 2.8D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.250782 7 C s 36 1.196349 3 C s
38 1.048344 3 C py 173 0.970270 12 N py
37 -0.885088 3 C px 113 0.850701 8 N py
97 0.794336 7 C px 98 0.780153 7 C py
8 0.607437 1 C py 23 -0.559567 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489801D-01
MO Center= 2.9D-01, -8.4D-02, -4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.145739 2 C s 96 0.799896 7 C s
98 -0.790189 7 C py 22 0.714909 2 C px
66 0.580946 5 C s 113 -0.571256 8 N py
92 -0.528860 7 C s 36 0.507201 3 C s
38 0.501844 3 C py 32 -0.455797 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753288D-01
MO Center= 8.8D-01, -1.9D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303831 5 C px 81 1.546498 6 C s
51 1.501808 4 C s 36 -1.404827 3 C s
156 -1.137722 11 O s 96 -1.069317 7 C s
53 -0.970524 4 C py 83 0.929679 6 C py
82 -0.840151 6 C px 21 0.617101 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850740D-01
MO Center= -2.5D-01, -2.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.953039 5 C px 9 0.845684 1 C pz
96 -0.731845 7 C s 53 -0.651910 4 C py
51 0.644820 4 C s 38 0.618278 3 C py
81 0.578499 6 C s 82 -0.465926 6 C px
98 0.464164 7 C py 156 -0.447034 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954808D-01
MO Center= 2.3D-01, -1.3D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856605 7 C py 52 0.627362 4 C px
21 -0.525329 2 C s 96 0.504575 7 C s
7 0.497479 1 C px 38 -0.484363 3 C py
37 0.447082 3 C px 113 0.437314 8 N py
36 0.434112 3 C s 82 0.415439 6 C px
Vector 83 Occ=0.000000D+00 E= 5.111167D-01
MO Center= 5.3D-01, 1.4D-02, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611490 6 C pz 80 0.557817 6 C pz
51 -0.490268 4 C s 54 0.417559 4 C pz
52 0.382993 4 C px 82 0.377674 6 C px
81 -0.375243 6 C s 35 -0.372660 3 C pz
50 -0.367000 4 C pz 173 -0.360511 12 N py
center of mass
--------------
x = 0.03052785 y = -0.01035895 z = -0.05923195
moments of inertia (a.u.)
------------------
3188.397019305740 30.026377156123 12.025253356857
30.026377156123 1914.802301084138 -77.041240388592
12.025253356857 -77.041240388592 4904.176943387716
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.224272 -0.690687 -0.690687 2.605647
1 0 1 0 0.482275 0.362300 0.362300 -0.242325
1 0 0 1 0.035402 2.938103 2.938103 -5.840804
2 2 0 0 -52.139539 -518.470671 -518.470671 984.801804
2 1 1 0 4.656256 6.368032 6.368032 -8.079808
2 1 0 1 -0.518267 3.621487 3.621487 -7.761242
2 0 2 0 -71.492998 -818.647719 -818.647719 1565.802440
2 0 1 1 0.178588 -19.144654 -19.144654 38.467896
2 0 0 2 -58.781538 -55.846737 -55.846737 52.911935
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341392 -0.133809 0.086659 0.000046 -0.000080 -0.000214
2 C -1.492316 -0.043767 -0.032072 -0.000200 0.000110 0.000110
3 C -0.074272 2.227238 0.013367 -0.000010 0.000243 -0.000033
4 C 2.569217 2.335131 -0.071007 -0.000054 0.000008 -0.000021
5 C 3.974849 0.094696 -0.105650 0.000243 -0.000096 0.000153
6 C 2.684828 -2.219798 -0.099587 -0.000005 0.000130 -0.000091
7 C 0.045218 -2.236563 -0.124994 0.000030 -0.000276 -0.000045
8 N -1.071096 -4.815303 -0.256181 -0.000003 0.000008 0.000145
9 O -2.847941 -5.169417 -1.740553 0.000062 0.000039 0.000006
10 O -0.076331 -6.458465 1.081630 0.000019 0.000057 -0.000030
11 O 6.547431 0.025340 -0.147695 -0.000181 0.000036 -0.000234
12 N -1.335059 4.734697 0.146534 0.000036 -0.000173 -0.000061
13 O -3.484050 4.848637 1.070634 -0.000085 -0.000030 0.000070
14 O -0.126599 6.579334 -0.654460 -0.000017 0.000032 -0.000021
15 H -5.189669 1.206918 -1.260411 0.000043 0.000181 0.000051
16 H -5.003988 0.448711 1.972675 -0.000018 -0.000009 -0.000011
17 H -5.042766 -2.033209 -0.344312 0.000016 -0.000042 0.000073
18 H 3.470054 4.194734 -0.107981 0.000039 -0.000009 -0.000007
19 H 3.729714 -3.998921 -0.090477 0.000048 -0.000067 0.000001
20 H 7.188502 1.761479 -0.119497 -0.000006 -0.000064 0.000160
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -754.98371888 -3.7D-06 0.00018 0.00005 0.00266 0.00721 223.0
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 1.50973 -0.00009
2 Stretch 1 15 1.10137 0.00007
3 Stretch 1 16 1.10184 -0.00001
4 Stretch 1 17 1.09546 0.00002
5 Stretch 2 3 1.41701 -0.00002
6 Stretch 2 7 1.41806 0.00018
7 Stretch 3 4 1.40075 0.00007
8 Stretch 3 12 1.48685 -0.00012
9 Stretch 4 5 1.39973 0.00013
10 Stretch 4 18 1.09362 0.00001
11 Stretch 5 6 1.40218 -0.00004
12 Stretch 5 11 1.36203 -0.00018
13 Stretch 6 7 1.39691 0.00001
14 Stretch 6 19 1.09184 0.00008
15 Stretch 7 8 1.48860 -0.00013
16 Stretch 8 9 1.23944 -0.00006
17 Stretch 8 10 1.23869 -0.00005
18 Stretch 11 20 0.97947 -0.00006
19 Stretch 12 13 1.23935 0.00010
20 Stretch 12 14 1.24156 0.00002
21 Bend 1 2 3 123.70396 -0.00007
22 Bend 1 2 7 123.27083 0.00007
23 Bend 2 1 15 111.08498 -0.00005
24 Bend 2 1 16 110.28292 0.00001
25 Bend 2 1 17 111.01670 0.00001
26 Bend 2 3 4 124.25538 -0.00002
27 Bend 2 3 12 121.33465 -0.00012
28 Bend 2 7 6 124.62442 -0.00002
29 Bend 2 7 8 121.60475 0.00004
30 Bend 3 2 7 113.00013 0.00000
31 Bend 3 4 5 119.77475 -0.00000
32 Bend 3 4 18 118.20045 0.00002
33 Bend 3 12 13 118.28456 -0.00004
34 Bend 3 12 14 117.02213 0.00004
35 Bend 4 3 12 114.40942 0.00014
36 Bend 4 5 6 118.75758 0.00001
37 Bend 4 5 11 123.65452 0.00003
38 Bend 5 4 18 122.02480 -0.00002
39 Bend 5 6 7 119.49467 0.00003
40 Bend 5 6 19 120.44054 -0.00002
41 Bend 5 11 20 108.70253 0.00001
42 Bend 6 5 11 117.58787 -0.00004
43 Bend 6 7 8 113.77072 -0.00002
44 Bend 7 6 19 120.06297 -0.00001
45 Bend 7 8 9 117.98211 -0.00002
46 Bend 7 8 10 116.62853 -0.00002
47 Bend 9 8 10 125.34252 0.00003
48 Bend 13 12 14 124.68570 0.00000
49 Bend 15 1 16 106.04180 -0.00002
50 Bend 15 1 17 108.55562 0.00007
51 Bend 16 1 17 109.72172 -0.00002
52 Torsion 1 2 3 4 179.35586 0.00002
53 Torsion 1 2 3 12 -0.92890 0.00002
54 Torsion 1 2 7 6 -176.40694 -0.00003
55 Torsion 1 2 7 8 3.46572 -0.00004
56 Torsion 2 3 4 5 -2.60237 0.00001
57 Torsion 2 3 4 18 177.39408 -0.00000
58 Torsion 2 3 12 13 24.51114 0.00001
59 Torsion 2 3 12 14 -156.44463 0.00001
60 Torsion 2 7 6 5 -3.25898 0.00003
61 Torsion 2 7 6 19 177.23049 0.00001
62 Torsion 2 7 8 9 44.60702 0.00002
63 Torsion 2 7 8 10 -137.74784 -0.00001
64 Torsion 3 2 1 15 48.02492 -0.00006
65 Torsion 3 2 1 16 -69.24875 -0.00001
66 Torsion 3 2 1 17 168.92214 0.00000
67 Torsion 3 2 7 6 1.83065 -0.00002
68 Torsion 3 2 7 8 -178.29669 -0.00003
69 Torsion 3 4 5 6 1.11368 -0.00000
70 Torsion 3 4 5 11 -178.94975 -0.00001
71 Torsion 4 3 2 7 1.12711 0.00000
72 Torsion 4 3 12 13 -155.74732 0.00002
73 Torsion 4 3 12 14 23.29691 0.00001
74 Torsion 4 5 6 7 1.63572 -0.00001
75 Torsion 4 5 6 19 -178.85562 0.00001
76 Torsion 4 5 11 20 0.96022 0.00008
77 Torsion 5 4 3 12 177.66473 0.00001
78 Torsion 5 6 7 8 176.85953 0.00004
79 Torsion 6 5 4 18 -178.88262 0.00001
80 Torsion 6 5 11 20 -179.10253 0.00007
81 Torsion 6 7 8 9 -135.50748 0.00001
82 Torsion 6 7 8 10 42.13766 -0.00002
83 Torsion 7 2 1 15 -133.92523 -0.00004
84 Torsion 7 2 1 16 108.80110 0.00001
85 Torsion 7 2 1 17 -13.02801 0.00001
86 Torsion 7 2 3 12 -179.15765 0.00000
87 Torsion 7 6 5 11 -178.30470 -0.00000
88 Torsion 8 7 6 19 -2.65101 0.00002
89 Torsion 11 5 4 18 1.05394 -0.00000
90 Torsion 11 5 6 19 1.20396 0.00002
91 Torsion 12 3 4 18 -2.33883 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 216.7
Time prior to 1st pass: 216.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837017064 -1.64D+03 7.25D-05 8.74D-05 217.6
d= 0,ls=0.0,diis 2 -754.9837216383 -1.99D-05 1.09D-05 1.39D-06 218.6
d= 0,ls=0.0,diis 3 -754.9837212363 4.02D-07 9.51D-06 5.51D-06 219.5
Total DFT energy = -754.983721236328
One electron energy = -2792.091389796138
Coulomb energy = 1245.688391660789
Exchange-Corr. energy = -95.869242331184
Nuclear repulsion energy = 887.288519230206
Numeric. integr. density = 102.000016493466
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912432D+00
MO Center= -2.3D+00, -7.1D-02, 4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136186D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351070 8 N s 111 0.243491 8 N s
122 0.232200 9 O s 137 0.233220 10 O s
126 0.193981 9 O s 141 0.190079 10 O s
106 -0.163755 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134456D+00
MO Center= -8.3D-01, 2.7D+00, 9.3D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351262 12 N s 171 0.240509 12 N s
182 0.233771 13 O s 197 0.231185 14 O s
186 0.195419 13 O s 201 0.188968 14 O s
166 -0.163557 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009235D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469169 11 O s 152 0.437381 11 O s
151 -0.201082 11 O s 62 0.158999 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744513D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316536 9 O s 137 -0.314507 10 O s
126 0.300786 9 O s 141 -0.297493 10 O s
110 -0.218908 8 N pz 108 -0.216817 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720012D-01
MO Center= -8.5D-01, 2.8D+00, 9.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314263 13 O s 197 -0.314255 14 O s
201 -0.308892 14 O s 186 0.306928 13 O s
168 -0.262689 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356981D-01
MO Center= 2.9D-01, 4.0D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.201501 3 C s 92 0.202481 7 C s
17 0.194056 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659982D-01
MO Center= 6.9D-02, 2.1D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226208 3 C s 92 -0.222633 7 C s
109 -0.168457 8 N py 169 -0.168834 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392086D-01
MO Center= 5.4D-01, -1.7D-02, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225329 5 C s 17 -0.194877 2 C s
77 0.160227 6 C s 47 0.158993 4 C s
66 0.156010 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863754D-01
MO Center= -7.9D-01, -5.4D-02, -8.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206469 1 C s 6 0.201347 1 C s
111 -0.166589 8 N s 109 -0.164991 8 N py
171 -0.164152 12 N s 17 0.163219 2 C s
169 0.158006 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544530D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240948 4 C s 51 0.216274 4 C s
77 -0.215546 6 C s 64 0.208619 5 C py
81 -0.183306 6 C s 171 -0.179007 12 N s
33 0.151156 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273546D-01
MO Center= -5.5D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247993 1 C s 2 0.230772 1 C s
18 -0.195139 2 C px 94 -0.173270 7 C py
34 0.156211 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776826D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267803 11 O px 93 0.187964 7 C px
154 0.180884 11 O py 81 0.168790 6 C s
62 -0.158655 5 C s 6 0.157662 1 C s
221 0.152830 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431443D-01
MO Center= -2.5D-01, 7.4D-01, 2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317757 12 N s 186 -0.267371 13 O s
201 -0.261964 14 O s 167 0.204286 12 N s
111 -0.185621 8 N s 19 -0.183542 2 C py
141 0.176560 10 O s 197 -0.162801 14 O s
182 -0.160209 13 O s 32 -0.157807 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230784D-01
MO Center= 3.0D-01, -6.2D-01, -4.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259145 10 O s 111 0.243412 8 N s
126 -0.235014 9 O s 186 -0.185867 13 O s
63 -0.178103 5 C px 153 0.160417 11 O px
49 -0.158432 4 C py 107 0.155124 8 N s
Vector 29 Occ=2.000000D+00 E=-5.026257D-01
MO Center= -8.5D-02, -2.3D-01, -9.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216450 8 N px 170 -0.180202 12 N pz
33 -0.174670 3 C px 125 -0.165567 9 O pz
48 0.163518 4 C px 110 -0.163271 8 N pz
64 0.159995 5 C py 126 0.160125 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889906D-01
MO Center= -2.9D-01, 2.4D-01, -5.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244905 12 N py 110 0.233590 8 N pz
201 0.198551 14 O s 108 -0.187478 8 N px
170 -0.167609 12 N pz 200 -0.156525 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831204D-01
MO Center= -1.8D-01, 1.7D+00, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320222 12 N pz 201 0.216715 14 O s
198 0.190267 14 O px 48 0.186045 4 C px
174 0.173742 12 N pz 185 0.165763 13 O pz
169 -0.154642 12 N py 33 -0.153807 3 C px
Vector 32 Occ=2.000000D+00 E=-4.753986D-01
MO Center= -3.7D-01, 1.0D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.232068 12 N pz 126 0.212361 9 O s
109 0.208623 8 N py 19 0.177818 2 C py
123 -0.172102 9 O px 186 -0.170179 13 O s
94 -0.169241 7 C py 183 0.161934 13 O px
49 -0.159209 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677607D-01
MO Center= 4.9D-02, -1.6D+00, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316926 10 O s 110 -0.271719 8 N pz
139 -0.215865 10 O py 126 -0.195854 9 O s
123 0.183759 9 O px 137 0.158381 10 O s
138 0.154649 10 O px
Vector 34 Occ=2.000000D+00 E=-4.645957D-01
MO Center= 4.2D-02, -5.8D-01, -1.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.191898 9 O s 108 0.185993 8 N px
168 0.186487 12 N px 186 0.185515 13 O s
141 -0.179045 10 O s 78 -0.167814 6 C px
81 -0.164014 6 C s 183 -0.158524 13 O px
219 -0.153937 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498760D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255706 12 N px 201 -0.236458 14 O s
186 0.227644 13 O s 199 -0.225397 14 O py
183 -0.215326 13 O px 21 0.164487 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374400D-01
MO Center= 1.2D-01, -1.1D+00, -8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241598 8 N px 78 0.225310 6 C px
93 -0.213618 7 C px 125 -0.192513 9 O pz
153 0.187694 11 O px 19 -0.165236 2 C py
140 -0.165562 10 O pz 64 -0.155642 5 C py
63 -0.153432 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026787D-01
MO Center= 7.4D-01, 5.4D-02, -7.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259455 5 C pz 155 0.259251 11 O pz
5 0.185639 1 C pz 20 0.170328 2 C pz
159 0.167945 11 O pz 80 0.158745 6 C pz
50 0.155414 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923871D-01
MO Center= 9.8D-01, -1.2D-01, -5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238196 6 C py 154 -0.210953 11 O py
4 0.191549 1 C py 49 0.184871 4 C py
64 -0.161270 5 C py 219 -0.161293 19 H s
153 0.158793 11 O px 217 0.157309 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820715D-01
MO Center= -3.4D-01, 9.3D-02, 5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331504 1 C pz 155 -0.278514 11 O pz
65 -0.213167 5 C pz 159 -0.187618 11 O pz
213 0.174826 16 H s 9 0.166553 1 C pz
20 0.150519 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672832D-01
MO Center= -4.3D-01, -2.7D-03, 8.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345143 2 C px 3 0.323683 1 C px
78 -0.201709 6 C px 7 0.184201 1 C px
93 0.171249 7 C px 51 0.157421 4 C s
49 -0.150522 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530408D-01
MO Center= -1.3D+00, -1.2D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.354228 1 C py 215 -0.222805 17 H s
33 0.183361 3 C px 216 -0.184113 17 H s
8 0.172122 1 C py 211 0.155270 15 H s
48 -0.152963 4 C px
Vector 42 Occ=2.000000D+00 E=-3.523849D-01
MO Center= 1.9D+00, -2.6D-02, -5.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.335767 11 O py 153 -0.220139 11 O px
64 -0.218787 5 C py 158 0.206055 11 O py
79 0.203256 6 C py 49 0.193364 4 C py
156 -0.192161 11 O s 51 -0.186362 4 C s
157 -0.167465 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226046D-01
MO Center= 5.1D-01, -3.6D-02, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348752 11 O pz 159 0.252735 11 O pz
95 -0.223604 7 C pz 35 -0.211996 3 C pz
5 0.199481 1 C pz 20 -0.170505 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851594D-01
MO Center= -2.5D-01, 3.8D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.256476 13 O pz 95 0.224427 7 C pz
35 -0.220906 3 C pz 50 -0.201902 4 C pz
80 0.191568 6 C pz 200 -0.190327 14 O pz
189 0.178135 13 O pz 123 0.171072 9 O px
183 0.171343 13 O px
Vector 45 Occ=2.000000D+00 E=-2.838401D-01
MO Center= -5.0D-01, -1.8D+00, -7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.355447 10 O px 125 0.305523 9 O pz
140 -0.258357 10 O pz 142 0.240509 10 O px
129 0.216918 9 O pz 123 -0.211230 9 O px
144 -0.181686 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803424D-01
MO Center= -7.1D-01, 1.3D+00, -3.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.350181 14 O pz 185 0.328273 13 O pz
204 -0.244851 14 O pz 198 -0.237678 14 O px
189 0.230057 13 O pz 123 -0.190204 9 O px
140 -0.180375 10 O pz 202 -0.159941 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700316D-01
MO Center= -8.1D-01, 1.8D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322768 9 O py 184 -0.300661 13 O py
199 -0.258223 14 O py 139 0.230659 10 O py
128 0.225643 9 O py 188 -0.208449 13 O py
203 -0.182013 14 O py 143 0.165994 10 O py
36 -0.163278 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600404D-01
MO Center= -6.4D-01, -1.9D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.291520 9 O py 139 0.286843 10 O py
199 0.272619 14 O py 184 0.210941 13 O py
128 0.207991 9 O py 143 0.206063 10 O py
198 -0.201186 14 O px 203 0.194144 14 O py
94 0.179877 7 C py 34 0.168692 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450774D-01
MO Center= -8.3D-01, 1.3D+00, 6.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.422444 13 O py 198 0.320196 14 O px
188 0.286305 13 O py 124 0.227404 9 O py
202 0.222687 14 O px 128 0.154306 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433480D-01
MO Center= -3.6D-01, -1.1D+00, -3.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.304593 9 O py 138 -0.244431 10 O px
184 -0.215678 13 O py 139 -0.214236 10 O py
128 0.206529 9 O py 140 -0.202774 10 O pz
80 0.196817 6 C pz 142 -0.167725 10 O px
198 -0.165697 14 O px 125 -0.159455 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.302418D-01
MO Center= 9.6D-01, -2.1D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338268 11 O pz 20 0.295372 2 C pz
159 0.267149 11 O pz 65 -0.242755 5 C pz
50 -0.223906 4 C pz 24 0.207014 2 C pz
80 -0.186895 6 C pz 54 -0.175990 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303188D-01
MO Center= -1.9D-01, 7.6D-01, 3.8D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313364 12 N pz 185 -0.265444 13 O pz
200 -0.249757 14 O pz 54 -0.240286 4 C pz
80 0.239875 6 C pz 84 0.238309 6 C pz
174 0.235937 12 N pz 50 -0.227494 4 C pz
189 -0.219359 13 O pz 204 -0.210658 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217189D-01
MO Center= -6.9D-01, -1.0D+00, -7.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300310 8 N pz 108 -0.262825 8 N px
114 0.253705 8 N pz 140 -0.237526 10 O pz
125 -0.231535 9 O pz 170 0.229594 12 N pz
20 -0.223078 2 C pz 24 -0.210045 2 C pz
123 0.203971 9 O px 144 -0.195097 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.618829D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418518 7 C pz 95 0.394863 7 C pz
54 0.360101 4 C pz 50 0.282914 4 C pz
39 -0.211144 3 C pz 24 -0.205817 2 C pz
84 -0.200744 6 C pz 65 -0.194189 5 C pz
69 -0.191525 5 C pz 110 -0.190866 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.150811D-02
MO Center= 4.7D-01, 5.6D-01, 3.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.374631 5 C pz 65 0.366060 5 C pz
39 -0.350513 3 C pz 35 -0.328845 3 C pz
84 -0.315228 6 C pz 24 0.300198 2 C pz
20 0.284107 2 C pz 170 0.266110 12 N pz
80 -0.243568 6 C pz 174 0.203466 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.325061D-03
MO Center= 3.5D+00, 1.1D+00, -6.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.286144 20 H s 156 -0.958772 11 O s
53 -0.576378 4 C py 218 0.489283 18 H s
158 -0.434853 11 O py 66 -0.353617 5 C s
154 -0.305622 11 O py 67 0.288121 5 C px
68 -0.250002 5 C py 38 0.189122 3 C py
Vector 57 Occ=0.000000D+00 E= 2.902330D-02
MO Center= 4.2D-01, 2.0D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809683 8 N s 171 0.791019 12 N s
218 0.642810 18 H s 96 -0.636142 7 C s
220 0.609490 19 H s 66 -0.560478 5 C s
36 -0.538271 3 C s 6 0.530146 1 C s
51 -0.321712 4 C s 156 0.322241 11 O s
Vector 58 Occ=0.000000D+00 E= 6.875921D-02
MO Center= 4.9D-01, 7.8D-02, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.583603 16 H s 69 0.453017 5 C pz
54 -0.430820 4 C pz 84 -0.427594 6 C pz
39 0.355794 3 C pz 65 0.357378 5 C pz
99 0.333361 7 C pz 9 -0.322871 1 C pz
218 0.305185 18 H s 80 -0.285638 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.334898D-02
MO Center= 7.8D-02, 3.6D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.967658 18 H s 212 0.865174 15 H s
6 -0.799429 1 C s 111 -0.688691 8 N s
171 0.546815 12 N s 220 -0.540064 19 H s
53 -0.505405 4 C py 51 -0.485004 4 C s
81 0.385066 6 C s 8 -0.370587 1 C py
Vector 60 Occ=0.000000D+00 E= 9.407005D-02
MO Center= 2.8D-01, -4.8D-01, 2.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.338914 19 H s 6 -1.059318 1 C s
83 0.759560 6 C py 171 -0.707302 12 N s
38 0.648527 3 C py 216 0.571725 17 H s
218 0.546034 18 H s 82 -0.537457 6 C px
214 0.532611 16 H s 212 0.457805 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047429D-01
MO Center= -1.2D+00, 2.0D-01, 4.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.567764 1 C s 212 -1.106015 15 H s
214 -0.999049 16 H s 111 -0.863041 8 N s
218 0.784150 18 H s 8 0.467976 1 C py
7 -0.404645 1 C px 171 -0.400446 12 N s
21 -0.390666 2 C s 53 -0.385852 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389796D-01
MO Center= -1.7D+00, -2.4D-01, -9.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.538855 17 H s 6 -0.929587 1 C s
96 0.910718 7 C s 8 0.891324 1 C py
171 0.889863 12 N s 36 -0.775097 3 C s
212 -0.555426 15 H s 51 0.447714 4 C s
220 -0.403002 19 H s 82 0.385557 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469044D-01
MO Center= -1.2D+00, 4.4D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.194288 16 H s 212 -1.106563 15 H s
9 -1.056730 1 C pz 51 -0.862149 4 C s
218 0.727939 18 H s 81 0.548076 6 C s
96 -0.536202 7 C s 220 -0.519011 19 H s
171 -0.453322 12 N s 24 0.383633 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488663D-01
MO Center= -9.0D-02, -6.5D-01, 6.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.164156 8 N s 220 -1.141271 19 H s
81 0.915053 6 C s 214 -0.867486 16 H s
51 -0.797720 4 C s 83 -0.751677 6 C py
218 0.703610 18 H s 9 0.664803 1 C pz
98 0.656379 7 C py 216 0.632027 17 H s
Vector 65 Occ=0.000000D+00 E= 1.679764D-01
MO Center= 8.0D-01, 4.3D-01, 3.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.378430 2 C px 67 1.235841 5 C px
7 1.047002 1 C px 6 0.937792 1 C s
218 0.934362 18 H s 53 -0.774918 4 C py
83 0.760016 6 C py 38 0.754702 3 C py
98 -0.722171 7 C py 222 -0.596933 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693939D-01
MO Center= -4.4D-03, 6.9D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.884782 2 C s 66 1.765144 5 C s
36 -0.952193 3 C s 96 -0.873705 7 C s
7 -0.853375 1 C px 81 -0.728116 6 C s
82 -0.675512 6 C px 52 -0.592871 4 C px
171 0.591568 12 N s 6 -0.557569 1 C s
Vector 67 Occ=0.000000D+00 E= 2.026613D-01
MO Center= -4.6D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066186 8 N py 82 0.927305 6 C px
98 0.881682 7 C py 6 -0.843947 1 C s
141 0.744251 10 O s 111 -0.736754 8 N s
97 0.716220 7 C px 126 0.675543 9 O s
68 0.665077 5 C py 22 -0.650210 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118353D-01
MO Center= -9.1D-01, 1.7D+00, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.940714 12 N s 173 0.910029 12 N py
186 -0.814420 13 O s 36 0.752061 3 C s
81 0.742273 6 C s 37 -0.680667 3 C px
6 0.674153 1 C s 201 -0.647777 14 O s
66 -0.615013 5 C s 51 0.579127 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317729D-01
MO Center= 2.0D-01, 1.9D-01, -2.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.964671 5 C s 22 1.627939 2 C px
36 -1.602525 3 C s 6 1.552443 1 C s
7 1.263747 1 C px 83 -1.252765 6 C py
52 -1.220003 4 C px 37 -1.171169 3 C px
21 -1.055820 2 C s 67 -0.917126 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410935D-01
MO Center= 2.2D-01, -4.3D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.937788 7 C s 82 1.380114 6 C px
36 -1.064586 3 C s 97 1.011245 7 C px
81 -0.894439 6 C s 53 -0.797792 4 C py
218 0.787681 18 H s 51 0.756708 4 C s
66 -0.755935 5 C s 52 -0.725303 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620457D-01
MO Center= 1.5D-01, 7.7D-01, -6.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.582907 5 C s 96 -1.361539 7 C s
82 -0.933814 6 C px 38 -0.752655 3 C py
201 0.746655 14 O s 156 -0.673400 11 O s
172 -0.638787 12 N px 22 -0.629953 2 C px
98 0.625420 7 C py 173 -0.615417 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741548D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.854555 3 C s 52 1.073947 4 C px
96 -0.884360 7 C s 114 0.866570 8 N pz
126 0.863907 9 O s 23 -0.841529 2 C py
112 0.775623 8 N px 66 -0.715037 5 C s
141 -0.706789 10 O s 81 -0.657236 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401231D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.635970 6 C s 97 -1.725286 7 C px
51 -1.563166 4 C s 23 1.538322 2 C py
68 1.480895 5 C py 36 -1.221057 3 C s
37 1.045980 3 C px 83 0.825553 6 C py
113 -0.760124 8 N py 141 -0.736780 10 O s
Vector 74 Occ=0.000000D+00 E= 3.716746D-01
MO Center= 3.8D-03, -5.6D-02, -8.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950280 4 C s 22 3.016478 2 C px
81 3.000132 6 C s 96 -2.933255 7 C s
66 -2.914267 5 C s 67 2.862562 5 C px
37 -2.686308 3 C px 36 -2.659321 3 C s
83 2.482741 6 C py 98 -2.432430 7 C py
Vector 75 Occ=0.000000D+00 E= 3.816751D-01
MO Center= -3.6D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.600817 2 C s 38 2.946679 3 C py
22 2.638123 2 C px 66 -1.984414 5 C s
98 -1.862859 7 C py 37 1.820819 3 C px
52 1.567760 4 C px 23 1.528690 2 C py
53 -1.375961 4 C py 172 -1.367279 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869110D-01
MO Center= 5.6D-01, 1.3D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.057481 7 C px 23 2.936940 2 C py
82 -2.924840 6 C px 68 -2.436943 5 C py
52 2.048403 4 C px 53 -1.762547 4 C py
37 1.648790 3 C px 98 1.374273 7 C py
38 1.286041 3 C py 83 -1.163710 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374848D-01
MO Center= 3.1D-01, -6.7D-02, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.431136 2 C py 20 0.424775 2 C pz
37 -0.425815 3 C px 95 0.426486 7 C pz
50 0.415508 4 C pz 80 0.378433 6 C pz
35 0.366494 3 C pz 99 -0.365647 7 C pz
97 0.339862 7 C px 65 0.333537 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470787D-01
MO Center= -7.5D-01, 2.9D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.247459 7 C s 36 1.199118 3 C s
38 1.050962 3 C py 173 0.972190 12 N py
37 -0.885135 3 C px 113 0.849639 8 N py
97 0.796812 7 C px 98 0.777773 7 C py
8 0.606307 1 C py 23 -0.560173 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489868D-01
MO Center= 2.9D-01, -9.0D-02, -4.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.145324 2 C s 96 0.804684 7 C s
98 -0.792011 7 C py 22 0.715212 2 C px
66 0.580378 5 C s 113 -0.573987 8 N py
92 -0.529979 7 C s 36 0.502592 3 C s
38 0.499932 3 C py 32 -0.454478 3 C s
Vector 80 Occ=0.000000D+00 E= 4.752986D-01
MO Center= 8.8D-01, -2.0D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.302464 5 C px 81 1.545888 6 C s
51 1.501341 4 C s 36 -1.402952 3 C s
156 -1.137328 11 O s 96 -1.070920 7 C s
53 -0.969361 4 C py 83 0.929054 6 C py
82 -0.840801 6 C px 21 0.618388 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850815D-01
MO Center= -2.5D-01, -2.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.954996 5 C px 9 0.846257 1 C pz
96 -0.733763 7 C s 53 -0.652534 4 C py
51 0.647773 4 C s 38 0.618683 3 C py
81 0.581639 6 C s 82 -0.465914 6 C px
98 0.460712 7 C py 156 -0.447593 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954633D-01
MO Center= 2.3D-01, -1.3D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857901 7 C py 52 0.626357 4 C px
21 -0.524669 2 C s 96 0.502345 7 C s
7 0.496300 1 C px 38 -0.483697 3 C py
37 0.446905 3 C px 113 0.438909 8 N py
36 0.433078 3 C s 82 0.415019 6 C px
Vector 83 Occ=0.000000D+00 E= 5.111501D-01
MO Center= 5.3D-01, 9.7D-03, -1.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611546 6 C pz 80 0.558268 6 C pz
51 -0.488986 4 C s 54 0.417705 4 C pz
52 0.384702 4 C px 81 -0.375736 6 C s
82 0.374706 6 C px 35 -0.372688 3 C pz
50 -0.367287 4 C pz 173 -0.358171 12 N py
center of mass
--------------
x = 0.03049789 y = -0.01017276 z = -0.06069098
moments of inertia (a.u.)
------------------
3188.144161692558 30.153846648192 10.262158940376
30.153846648192 1914.898266930094 -77.311041916279
10.262158940376 -77.311041916279 4903.925934240780
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222156 -0.690291 -0.690291 2.602737
1 0 1 0 0.482101 0.353605 0.353605 -0.225109
1 0 0 1 0.034494 3.005754 3.005754 -5.977015
2 2 0 0 -52.134872 -518.477650 -518.477650 984.820428
2 1 1 0 4.665137 6.399842 6.399842 -8.134548
2 1 0 1 -0.559537 3.189420 3.189420 -6.938376
2 0 2 0 -71.504444 -818.579546 -818.579546 1565.654648
2 0 1 1 0.183208 -19.206504 -19.206504 38.596215
2 0 0 2 -58.779308 -55.867780 -55.867780 52.956252
Line search:
step= 1.00 grad=-4.3D-06 hess= 2.0D-06 energy= -754.983721 mode=accept
new step= 1.00 predicted energy= -754.983721
--------
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 C 6.0000 -2.29723491 -0.07122829 0.04885757
2 C 6.0000 -0.78963230 -0.02324254 -0.01660865
3 C 6.0000 -0.03923054 1.17864617 0.00704307
4 C 6.0000 1.35964959 1.23579778 -0.03724546
5 C 6.0000 2.10348426 0.05017932 -0.05395973
6 C 6.0000 1.42078611 -1.17463783 -0.05056575
7 C 6.0000 0.02408355 -1.18340133 -0.06609090
8 N 7.0000 -0.56696643 -2.54789332 -0.13862692
9 O 8.0000 -1.50622959 -2.73322679 -0.92593012
10 O 8.0000 -0.04144709 -3.41893031 0.56816339
11 O 8.0000 3.46488053 0.01343430 -0.07346778
12 N 7.0000 -0.70646664 2.50552365 0.07517873
13 O 8.0000 -1.84435805 2.56622881 0.56261315
14 O 8.0000 -0.06676254 3.48126197 -0.34920935
15 H 1.0000 -2.74759761 0.63667942 -0.66471260
16 H 1.0000 -2.64603741 0.23881325 1.04701487
17 H 1.0000 -2.66870246 -1.07667897 -0.17731673
18 H 1.0000 1.83620833 2.21989227 -0.05734317
19 H 1.0000 1.97331046 -2.11634240 -0.04716639
20 H 1.0000 3.80405880 0.93227777 -0.06517432
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2885192302
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6027373505 -0.2251093690 -5.9770149732
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 219.6
Time prior to 1st pass: 219.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837215697 -1.64D+03 2.24D-05 2.30D-06 220.6
d= 0,ls=0.0,diis 2 -754.9837162048 5.36D-06 1.87D-05 5.33D-05 221.5
d= 0,ls=0.0,diis 3 -754.9837218081 -5.60D-06 1.25D-06 5.34D-08 222.5
d= 0,ls=0.0,diis 4 -754.9837218110 -2.87D-09 5.74D-07 2.91D-08 223.4
Total DFT energy = -754.983721810968
One electron energy = -2792.089299003054
Coulomb energy = 1245.686339634037
Exchange-Corr. energy = -95.869281672157
Nuclear repulsion energy = 887.288519230206
Numeric. integr. density = 102.000016493724
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912434D+00
MO Center= -2.3D+00, -7.1D-02, 4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136192D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351074 8 N s 111 0.243498 8 N s
122 0.232286 9 O s 137 0.233129 10 O s
126 0.194060 9 O s 141 0.189995 10 O s
106 -0.163757 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134456D+00
MO Center= -8.3D-01, 2.7D+00, 9.3D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351262 12 N s 171 0.240508 12 N s
182 0.233806 13 O s 197 0.231152 14 O s
186 0.195452 13 O s 201 0.188938 14 O s
166 -0.163556 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009228D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469169 11 O s 152 0.437381 11 O s
151 -0.201082 11 O s 62 0.158999 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744558D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316503 9 O s 137 -0.314535 10 O s
126 0.300764 9 O s 141 -0.297506 10 O s
110 -0.218910 8 N pz 108 -0.216813 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720021D-01
MO Center= -8.5D-01, 2.8D+00, 9.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314254 13 O s 197 -0.314266 14 O s
201 -0.308898 14 O s 186 0.306924 13 O s
168 -0.262688 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357010D-01
MO Center= 2.9D-01, 3.8D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202507 7 C s 32 0.201485 3 C s
17 0.194073 2 C s
Vector 21 Occ=2.000000D+00 E=-7.660000D-01
MO Center= 6.9D-02, 2.1D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226220 3 C s 92 -0.222628 7 C s
109 -0.168474 8 N py 169 -0.168841 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392101D-01
MO Center= 5.4D-01, -1.7D-02, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225324 5 C s 17 -0.194874 2 C s
77 0.160259 6 C s 47 0.158980 4 C s
66 0.156007 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863795D-01
MO Center= -7.9D-01, -5.4D-02, -8.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206465 1 C s 6 0.201347 1 C s
111 -0.166595 8 N s 109 -0.165014 8 N py
171 -0.164152 12 N s 17 0.163205 2 C s
169 0.158013 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544509D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240955 4 C s 51 0.216279 4 C s
77 -0.215552 6 C s 64 0.208613 5 C py
81 -0.183310 6 C s 171 -0.179011 12 N s
33 0.151161 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273596D-01
MO Center= -5.5D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247996 1 C s 2 0.230769 1 C s
18 -0.195143 2 C px 94 -0.173279 7 C py
34 0.156212 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776840D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267793 11 O px 93 0.187972 7 C px
154 0.180882 11 O py 81 0.168763 6 C s
62 -0.158667 5 C s 6 0.157653 1 C s
221 0.152826 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431450D-01
MO Center= -2.5D-01, 7.4D-01, 2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317753 12 N s 186 -0.267409 13 O s
201 -0.261929 14 O s 167 0.204285 12 N s
111 -0.185631 8 N s 19 -0.183558 2 C py
141 0.176500 10 O s 197 -0.162782 14 O s
182 -0.160229 13 O s 32 -0.157807 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230773D-01
MO Center= 3.0D-01, -6.2D-01, -4.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259011 10 O s 111 0.243418 8 N s
126 -0.235170 9 O s 186 -0.185904 13 O s
63 -0.178107 5 C px 153 0.160437 11 O px
49 -0.158405 4 C py 107 0.155126 8 N s
Vector 29 Occ=2.000000D+00 E=-5.026287D-01
MO Center= -8.5D-02, -2.4D-01, -9.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216602 8 N px 170 -0.180177 12 N pz
33 -0.174626 3 C px 125 -0.165708 9 O pz
48 0.163473 4 C px 110 -0.163234 8 N pz
64 0.159990 5 C py 126 0.160225 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889920D-01
MO Center= -2.9D-01, 2.4D-01, -5.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244801 12 N py 110 0.233619 8 N pz
201 0.198374 14 O s 108 -0.187404 8 N px
170 -0.167938 12 N pz 200 -0.156592 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831185D-01
MO Center= -1.8D-01, 1.7D+00, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319986 12 N pz 201 0.216849 14 O s
198 0.190335 14 O px 48 0.186129 4 C px
174 0.173622 12 N pz 185 0.165766 13 O pz
169 -0.154852 12 N py 33 -0.153880 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754079D-01
MO Center= -3.8D-01, 1.0D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.232169 12 N pz 126 0.212604 9 O s
109 0.208323 8 N py 19 0.177832 2 C py
123 -0.172366 9 O px 186 -0.170222 13 O s
94 -0.169170 7 C py 183 0.162009 13 O px
49 -0.159062 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677527D-01
MO Center= 5.1D-02, -1.6D+00, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316944 10 O s 110 -0.271419 8 N pz
139 -0.215637 10 O py 126 -0.195195 9 O s
123 0.183342 9 O px 137 0.158399 10 O s
138 0.154711 10 O px 79 0.150069 6 C py
109 0.150173 8 N py
Vector 34 Occ=2.000000D+00 E=-4.645983D-01
MO Center= 4.1D-02, -5.8D-01, -1.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.191869 9 O s 108 0.185970 8 N px
168 0.186446 12 N px 186 0.185432 13 O s
141 -0.179547 10 O s 78 -0.167840 6 C px
81 -0.163939 6 C s 183 -0.158499 13 O px
219 -0.153857 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498767D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255641 12 N px 201 -0.236521 14 O s
186 0.227526 13 O s 199 -0.225381 14 O py
183 -0.215253 13 O px 21 0.164531 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374438D-01
MO Center= 1.2D-01, -1.1D+00, -8.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241558 8 N px 78 0.225289 6 C px
93 -0.213595 7 C px 125 -0.192500 9 O pz
153 0.187700 11 O px 19 -0.165259 2 C py
140 -0.165571 10 O pz 64 -0.155666 5 C py
63 -0.153428 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026786D-01
MO Center= 7.4D-01, 5.3D-02, -7.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259384 5 C pz 155 0.259161 11 O pz
5 0.185733 1 C pz 20 0.170384 2 C pz
159 0.167884 11 O pz 80 0.158730 6 C pz
50 0.155379 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923850D-01
MO Center= 9.8D-01, -1.2D-01, -5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238190 6 C py 154 -0.210941 11 O py
4 0.191589 1 C py 49 0.184863 4 C py
64 -0.161265 5 C py 219 -0.161287 19 H s
153 0.158775 11 O px 217 0.157295 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820735D-01
MO Center= -3.4D-01, 9.3D-02, 5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331458 1 C pz 155 -0.278576 11 O pz
65 -0.213244 5 C pz 159 -0.187658 11 O pz
213 0.174815 16 H s 9 0.166536 1 C pz
20 0.150458 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672880D-01
MO Center= -4.3D-01, -2.6D-03, 8.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345160 2 C px 3 0.323698 1 C px
78 -0.201727 6 C px 7 0.184212 1 C px
93 0.171276 7 C px 51 0.157368 4 C s
49 -0.150497 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530487D-01
MO Center= -1.3D+00, -1.2D-01, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.354600 1 C py 215 -0.222908 17 H s
216 -0.184167 17 H s 33 0.183080 3 C px
8 0.172357 1 C py 211 0.155658 15 H s
48 -0.152228 4 C px
Vector 42 Occ=2.000000D+00 E=-3.523811D-01
MO Center= 2.0D+00, -2.5D-02, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.336565 11 O py 153 -0.220647 11 O px
64 -0.218849 5 C py 158 0.206539 11 O py
79 0.203047 6 C py 49 0.193164 4 C py
156 -0.192569 11 O s 51 -0.186510 4 C s
157 -0.167839 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226060D-01
MO Center= 5.1D-01, -3.6D-02, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348757 11 O pz 159 0.252736 11 O pz
95 -0.223633 7 C pz 35 -0.211984 3 C pz
5 0.199474 1 C pz 20 -0.170531 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851626D-01
MO Center= -2.5D-01, 3.8D-01, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.257290 13 O pz 95 0.223856 7 C pz
35 -0.220166 3 C pz 50 -0.201212 4 C pz
80 0.191085 6 C pz 200 -0.191258 14 O pz
189 0.178717 13 O pz 123 0.172472 9 O px
183 0.171297 13 O px
Vector 45 Occ=2.000000D+00 E=-2.838325D-01
MO Center= -5.0D-01, -1.8D+00, -7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.356210 10 O px 125 0.305359 9 O pz
140 -0.257671 10 O pz 142 0.241036 10 O px
129 0.216833 9 O pz 123 -0.210325 9 O px
144 -0.181209 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803432D-01
MO Center= -7.1D-01, 1.3D+00, -3.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.350352 14 O pz 185 0.328410 13 O pz
204 -0.244966 14 O pz 198 -0.237856 14 O px
189 0.230156 13 O pz 123 -0.189927 9 O px
140 -0.179993 10 O pz 202 -0.160063 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700403D-01
MO Center= -8.1D-01, 1.7D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.323226 9 O py 184 -0.300652 13 O py
199 -0.258021 14 O py 139 0.230690 10 O py
128 0.225957 9 O py 188 -0.208438 13 O py
203 -0.181869 14 O py 143 0.166027 10 O py
36 -0.163196 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600376D-01
MO Center= -6.4D-01, -1.9D-01, -7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292029 9 O py 139 0.286334 10 O py
199 0.272641 14 O py 184 0.211599 13 O py
128 0.208328 9 O py 143 0.205724 10 O py
198 -0.200855 14 O px 203 0.194179 14 O py
94 0.179797 7 C py 34 0.168774 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450822D-01
MO Center= -8.3D-01, 1.3D+00, 6.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.422385 13 O py 198 0.320651 14 O px
188 0.286251 13 O py 124 0.226624 9 O py
202 0.222994 14 O px 128 0.153752 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433451D-01
MO Center= -3.6D-01, -1.1D+00, -3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.304230 9 O py 138 -0.244831 10 O px
139 -0.214908 10 O py 184 -0.215164 13 O py
128 0.206254 9 O py 140 -0.203037 10 O pz
80 0.196828 6 C pz 142 -0.168006 10 O px
198 -0.165319 14 O px 125 -0.159486 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.302435D-01
MO Center= 9.6D-01, -2.1D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338328 11 O pz 20 0.295384 2 C pz
159 0.267196 11 O pz 65 -0.242773 5 C pz
50 -0.223915 4 C pz 24 0.207032 2 C pz
80 -0.186969 6 C pz 54 -0.175995 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303199D-01
MO Center= -1.9D-01, 7.6D-01, 3.8D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313343 12 N pz 185 -0.265394 13 O pz
200 -0.249770 14 O pz 54 -0.240292 4 C pz
80 0.239880 6 C pz 84 0.238312 6 C pz
174 0.235918 12 N pz 50 -0.227499 4 C pz
189 -0.219315 13 O pz 204 -0.210670 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217230D-01
MO Center= -6.9D-01, -1.0D+00, -7.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300290 8 N pz 108 -0.262808 8 N px
114 0.253691 8 N pz 140 -0.237583 10 O pz
125 -0.231456 9 O pz 170 0.229626 12 N pz
20 -0.223083 2 C pz 24 -0.210050 2 C pz
123 0.203905 9 O px 144 -0.195152 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.619123D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418527 7 C pz 95 0.394876 7 C pz
54 0.360093 4 C pz 50 0.282911 4 C pz
39 -0.211088 3 C pz 24 -0.205865 2 C pz
84 -0.200741 6 C pz 65 -0.194207 5 C pz
69 -0.191540 5 C pz 110 -0.190861 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.150770D-02
MO Center= 4.7D-01, 5.6D-01, 3.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.374603 5 C pz 65 0.366036 5 C pz
39 -0.350553 3 C pz 35 -0.328877 3 C pz
84 -0.315230 6 C pz 24 0.300175 2 C pz
20 0.284084 2 C pz 170 0.266131 12 N pz
80 -0.243571 6 C pz 174 0.203484 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.330547D-03
MO Center= 3.5D+00, 1.1D+00, -6.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.286144 20 H s 156 -0.958770 11 O s
53 -0.576377 4 C py 218 0.489282 18 H s
158 -0.434852 11 O py 66 -0.353615 5 C s
154 -0.305620 11 O py 67 0.288116 5 C px
68 -0.250006 5 C py 38 0.189114 3 C py
Vector 57 Occ=0.000000D+00 E= 2.902268D-02
MO Center= 4.2D-01, 1.9D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809783 8 N s 171 0.791005 12 N s
218 0.642695 18 H s 96 -0.636160 7 C s
220 0.609428 19 H s 66 -0.560436 5 C s
36 -0.538258 3 C s 6 0.530203 1 C s
51 -0.321679 4 C s 156 0.322216 11 O s
Vector 58 Occ=0.000000D+00 E= 6.875816D-02
MO Center= 4.9D-01, 7.8D-02, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.583664 16 H s 69 0.453019 5 C pz
54 -0.430822 4 C pz 84 -0.427567 6 C pz
39 0.355771 3 C pz 65 0.357381 5 C pz
99 0.333310 7 C pz 9 -0.322892 1 C pz
218 0.305303 18 H s 80 -0.285626 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.334865D-02
MO Center= 7.7D-02, 3.6D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.967574 18 H s 212 0.865305 15 H s
6 -0.799511 1 C s 111 -0.688624 8 N s
171 0.546873 12 N s 220 -0.539836 19 H s
53 -0.505359 4 C py 51 -0.484944 4 C s
81 0.384968 6 C s 8 -0.370632 1 C py
Vector 60 Occ=0.000000D+00 E= 9.407093D-02
MO Center= 2.8D-01, -4.8D-01, 2.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.338722 19 H s 6 -1.059969 1 C s
83 0.759484 6 C py 171 -0.707089 12 N s
38 0.648485 3 C py 216 0.572043 17 H s
218 0.545722 18 H s 82 -0.537319 6 C px
214 0.533017 16 H s 212 0.458072 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047395D-01
MO Center= -1.2D+00, 2.0D-01, 4.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.567342 1 C s 212 -1.105678 15 H s
214 -0.998934 16 H s 111 -0.863051 8 N s
218 0.784389 18 H s 8 0.467915 1 C py
7 -0.404553 1 C px 171 -0.400595 12 N s
21 -0.390574 2 C s 53 -0.386044 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389695D-01
MO Center= -1.7D+00, -2.4D-01, -9.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.538952 17 H s 6 -0.929425 1 C s
96 0.910485 7 C s 8 0.891455 1 C py
171 0.889764 12 N s 36 -0.774909 3 C s
212 -0.555603 15 H s 51 0.447314 4 C s
220 -0.403382 19 H s 82 0.385594 6 C px
Vector 63 Occ=0.000000D+00 E= 1.468998D-01
MO Center= -1.2D+00, 4.4D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.195456 16 H s 212 -1.107076 15 H s
9 -1.057710 1 C pz 51 -0.860995 4 C s
218 0.726867 18 H s 81 0.546666 6 C s
96 -0.535530 7 C s 220 -0.517334 19 H s
171 -0.452526 12 N s 24 0.383991 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488640D-01
MO Center= -8.6D-02, -6.5D-01, 6.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.164624 8 N s 220 -1.142023 19 H s
81 0.915983 6 C s 214 -0.865745 16 H s
51 -0.799073 4 C s 83 -0.752103 6 C py
218 0.704741 18 H s 9 0.663257 1 C pz
98 0.656586 7 C py 216 0.631591 17 H s
Vector 65 Occ=0.000000D+00 E= 1.679768D-01
MO Center= 7.9D-01, 4.3D-01, 3.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.379451 2 C px 67 1.235358 5 C px
7 1.049984 1 C px 6 0.939863 1 C s
218 0.933753 18 H s 53 -0.775806 4 C py
83 0.760615 6 C py 38 0.754520 3 C py
98 -0.721191 7 C py 222 -0.596887 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693949D-01
MO Center= 2.1D-03, 7.1D-02, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.883613 2 C s 66 1.765040 5 C s
36 -0.952570 3 C s 96 -0.873485 7 C s
7 -0.849896 1 C px 81 -0.726902 6 C s
82 -0.675516 6 C px 52 -0.593931 4 C px
171 0.591486 12 N s 6 -0.554590 1 C s
Vector 67 Occ=0.000000D+00 E= 2.026583D-01
MO Center= -4.6D-01, -1.6D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066143 8 N py 82 0.927385 6 C px
98 0.881752 7 C py 6 -0.844178 1 C s
141 0.744094 10 O s 111 -0.736939 8 N s
97 0.716287 7 C px 126 0.675875 9 O s
68 0.664897 5 C py 22 -0.650149 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118294D-01
MO Center= -9.1D-01, 1.7D+00, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.940861 12 N s 173 0.910117 12 N py
186 -0.814519 13 O s 36 0.751753 3 C s
81 0.742215 6 C s 37 -0.680674 3 C px
6 0.673713 1 C s 201 -0.647858 14 O s
66 -0.614970 5 C s 51 0.578918 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317723D-01
MO Center= 2.0D-01, 1.9D-01, -2.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.964637 5 C s 22 1.627894 2 C px
36 -1.602587 3 C s 6 1.552372 1 C s
7 1.263643 1 C px 83 -1.252793 6 C py
52 -1.219979 4 C px 37 -1.171139 3 C px
21 -1.055592 2 C s 67 -0.917163 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410941D-01
MO Center= 2.2D-01, -4.3D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.937966 7 C s 82 1.380052 6 C px
36 -1.064558 3 C s 97 1.011137 7 C px
81 -0.894442 6 C s 53 -0.797810 4 C py
218 0.787706 18 H s 51 0.756490 4 C s
66 -0.755882 5 C s 52 -0.725116 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620464D-01
MO Center= 1.5D-01, 7.7D-01, -6.8D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.582779 5 C s 96 -1.361720 7 C s
82 -0.933800 6 C px 38 -0.752621 3 C py
201 0.746760 14 O s 156 -0.673321 11 O s
172 -0.638844 12 N px 22 -0.629841 2 C px
98 0.625276 7 C py 173 -0.615435 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741472D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.854533 3 C s 52 1.073956 4 C px
96 -0.884019 7 C s 114 0.866594 8 N pz
126 0.863695 9 O s 23 -0.841524 2 C py
112 0.775509 8 N px 66 -0.715682 5 C s
141 -0.707117 10 O s 81 -0.657055 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401220D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.636124 6 C s 97 -1.725502 7 C px
51 -1.563060 4 C s 23 1.538483 2 C py
68 1.480755 5 C py 36 -1.221161 3 C s
37 1.046035 3 C px 83 0.825502 6 C py
113 -0.760194 8 N py 141 -0.736868 10 O s
Vector 74 Occ=0.000000D+00 E= 3.716711D-01
MO Center= 3.8D-03, -5.6D-02, -8.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950193 4 C s 22 3.016465 2 C px
81 2.999945 6 C s 96 -2.932997 7 C s
66 -2.914297 5 C s 67 2.862437 5 C px
37 -2.686341 3 C px 36 -2.659328 3 C s
83 2.482751 6 C py 98 -2.432489 7 C py
Vector 75 Occ=0.000000D+00 E= 3.816745D-01
MO Center= -3.6D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.601062 2 C s 38 2.946068 3 C py
22 2.638087 2 C px 66 -1.984289 5 C s
98 -1.863422 7 C py 37 1.820204 3 C px
52 1.566953 4 C px 23 1.527438 2 C py
53 -1.375139 4 C py 172 -1.367183 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869133D-01
MO Center= 5.6D-01, 1.3D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.057612 7 C px 23 2.937444 2 C py
82 -2.925114 6 C px 68 -2.437323 5 C py
52 2.049080 4 C px 53 -1.763257 4 C py
37 1.649450 3 C px 98 1.373327 7 C py
38 1.287414 3 C py 83 -1.163417 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374828D-01
MO Center= 3.1D-01, -6.7D-02, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.431261 2 C py 20 0.424829 2 C pz
37 -0.425879 3 C px 95 0.426544 7 C pz
50 0.415423 4 C pz 80 0.378404 6 C pz
35 0.366461 3 C pz 99 -0.365722 7 C pz
97 0.339963 7 C px 65 0.333488 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470721D-01
MO Center= -7.5D-01, 2.9D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.249328 7 C s 36 1.197848 3 C s
38 1.049862 3 C py 173 0.971291 12 N py
37 -0.885277 3 C px 113 0.850775 8 N py
97 0.796574 7 C px 98 0.779215 7 C py
8 0.606529 1 C py 23 -0.560139 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489848D-01
MO Center= 2.9D-01, -8.6D-02, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.145740 2 C s 96 0.802213 7 C s
98 -0.790380 7 C py 22 0.715575 2 C px
66 0.580344 5 C s 113 -0.572207 8 N py
92 -0.529393 7 C s 36 0.505208 3 C s
38 0.502132 3 C py 32 -0.455275 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753007D-01
MO Center= 8.8D-01, -2.0D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.302582 5 C px 81 1.546157 6 C s
51 1.501590 4 C s 36 -1.403241 3 C s
156 -1.137364 11 O s 96 -1.071011 7 C s
53 -0.969484 4 C py 83 0.929228 6 C py
82 -0.840952 6 C px 21 0.618662 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850734D-01
MO Center= -2.5D-01, -2.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.954833 5 C px 9 0.846259 1 C pz
96 -0.733609 7 C s 53 -0.652420 4 C py
51 0.647667 4 C s 38 0.618578 3 C py
81 0.581574 6 C s 82 -0.465801 6 C px
98 0.460638 7 C py 156 -0.447534 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954639D-01
MO Center= 2.3D-01, -1.3D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.858049 7 C py 52 0.626216 4 C px
21 -0.524707 2 C s 96 0.502173 7 C s
7 0.496165 1 C px 38 -0.483793 3 C py
37 0.446904 3 C px 113 0.438919 8 N py
36 0.432830 3 C s 82 0.414781 6 C px
Vector 83 Occ=0.000000D+00 E= 5.111537D-01
MO Center= 5.3D-01, 9.9D-03, -1.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611478 6 C pz 80 0.558200 6 C pz
51 -0.489240 4 C s 54 0.417635 4 C pz
52 0.384683 4 C px 81 -0.375865 6 C s
82 0.374945 6 C px 35 -0.372700 3 C pz
50 -0.367249 4 C pz 173 -0.358314 12 N py
center of mass
--------------
x = 0.03049789 y = -0.01017276 z = -0.06069098
moments of inertia (a.u.)
------------------
3188.144161692558 30.153846648192 10.262158940376
30.153846648192 1914.898266930094 -77.311041916279
10.262158940376 -77.311041916279 4903.925934240780
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.224605 -0.689066 -0.689066 2.602737
1 0 1 0 0.482061 0.353585 0.353585 -0.225109
1 0 0 1 0.035650 3.006333 3.006333 -5.977015
2 2 0 0 -52.140044 -518.480236 -518.480236 984.820428
2 1 1 0 4.661583 6.398065 6.398065 -8.134548
2 1 0 1 -0.560455 3.188961 3.188961 -6.938376
2 0 2 0 -71.492338 -818.573493 -818.573493 1565.654648
2 0 1 1 0.173153 -19.211531 -19.211531 38.596215
2 0 0 2 -58.780348 -55.868300 -55.868300 52.956252
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341145 -0.134602 0.092327 0.000039 -0.000099 -0.000051
2 C -1.492189 -0.043922 -0.031386 -0.000192 -0.000012 0.000023
3 C -0.074135 2.227318 0.013309 0.000018 0.000283 0.000059
4 C 2.569365 2.335319 -0.070384 -0.000044 0.000054 -0.000035
5 C 3.975009 0.094825 -0.101969 0.000221 -0.000078 0.000009
6 C 2.684896 -2.219744 -0.095555 -0.000043 0.000128 0.000132
7 C 0.045511 -2.236304 -0.124894 0.000138 -0.000164 -0.000109
8 N -1.071411 -4.814820 -0.261967 -0.000060 -0.000063 0.000162
9 O -2.846361 -5.165050 -1.749754 -0.000014 0.000058 -0.000102
10 O -0.078324 -6.460841 1.073673 0.000096 0.000048 0.000021
11 O 6.547675 0.025387 -0.138834 -0.000177 0.000032 -0.000104
12 N -1.335028 4.734753 0.142067 0.000136 -0.000174 -0.000108
13 O -3.485331 4.849469 1.063185 -0.000106 -0.000046 0.000060
14 O -0.126163 6.578631 -0.659910 -0.000056 0.000026 -0.000014
15 H -5.192207 1.203150 -1.256125 0.000031 0.000170 0.000000
16 H -5.000286 0.451292 1.978571 -0.000013 0.000011 0.000029
17 H -5.043116 -2.034628 -0.335080 -0.000004 -0.000022 0.000010
18 H 3.469931 4.194988 -0.108363 0.000022 -0.000014 -0.000006
19 H 3.729016 -3.999307 -0.089132 0.000006 -0.000085 -0.000073
20 H 7.188629 1.761750 -0.123162 0.000002 -0.000054 0.000095
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 2.14 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -754.98372181 -2.9D-06 0.00017 0.00005 0.00332 0.00923 232.9
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 1.50979 -0.00005
2 Stretch 1 15 1.10143 0.00010
3 Stretch 1 16 1.10187 0.00003
4 Stretch 1 17 1.09548 0.00002
5 Stretch 2 3 1.41711 0.00003
6 Stretch 2 7 1.41794 0.00012
7 Stretch 3 4 1.40075 0.00003
8 Stretch 3 12 1.48676 -0.00017
9 Stretch 4 5 1.39974 0.00012
10 Stretch 4 18 1.09360 -0.00000
11 Stretch 5 6 1.40224 -0.00000
12 Stretch 5 11 1.36203 -0.00017
13 Stretch 6 7 1.39682 -0.00005
14 Stretch 6 19 1.09183 0.00008
15 Stretch 7 8 1.48877 -0.00005
16 Stretch 8 9 1.23952 0.00007
17 Stretch 8 10 1.23872 0.00002
18 Stretch 11 20 0.97948 -0.00005
19 Stretch 12 13 1.23938 0.00012
20 Stretch 12 14 1.24153 -0.00000
21 Bend 1 2 3 123.71048 -0.00009
22 Bend 1 2 7 123.26763 0.00009
23 Bend 2 1 15 111.08663 -0.00006
24 Bend 2 1 16 110.26945 -0.00000
25 Bend 2 1 17 111.02773 0.00002
26 Bend 2 3 4 124.25663 -0.00001
27 Bend 2 3 12 121.33505 -0.00013
28 Bend 2 7 6 124.63207 -0.00001
29 Bend 2 7 8 121.58543 0.00003
30 Bend 3 2 7 112.99421 0.00000
31 Bend 3 4 5 119.77005 -0.00003
32 Bend 3 4 18 118.19588 0.00003
33 Bend 3 12 13 118.27939 -0.00007
34 Bend 3 12 14 117.03262 0.00007
35 Bend 4 3 12 114.40748 0.00015
36 Bend 4 5 6 118.75763 0.00001
37 Bend 4 5 11 123.65460 0.00003
38 Bend 5 4 18 122.03406 0.00000
39 Bend 5 6 7 119.49039 0.00004
40 Bend 5 6 19 120.46414 0.00000
41 Bend 5 11 20 108.70482 0.00002
42 Bend 6 5 11 117.58777 -0.00004
43 Bend 6 7 8 113.78242 -0.00002
44 Bend 7 6 19 120.04193 -0.00004
45 Bend 7 8 9 117.95782 -0.00003
46 Bend 7 8 10 116.63136 -0.00005
47 Bend 9 8 10 125.36282 0.00008
48 Bend 13 12 14 124.68075 -0.00000
49 Bend 15 1 16 106.05730 -0.00000
50 Bend 15 1 17 108.51117 0.00005
51 Bend 16 1 17 109.75156 -0.00000
52 Torsion 1 2 3 4 179.21707 0.00001
53 Torsion 1 2 3 12 -1.13447 -0.00000
54 Torsion 1 2 7 6 -176.18240 -0.00000
55 Torsion 1 2 7 8 3.71016 -0.00002
56 Torsion 2 3 4 5 -2.64080 0.00000
57 Torsion 2 3 4 18 177.38371 -0.00000
58 Torsion 2 3 12 13 24.50517 0.00001
59 Torsion 2 3 12 14 -156.42768 0.00002
60 Torsion 2 7 6 5 -3.39076 -0.00000
61 Torsion 2 7 6 19 177.29099 0.00001
62 Torsion 2 7 8 9 44.58350 0.00004
63 Torsion 2 7 8 10 -137.79972 -0.00001
64 Torsion 3 2 1 15 48.18795 -0.00005
65 Torsion 3 2 1 16 -69.09748 -0.00000
66 Torsion 3 2 1 17 169.03740 -0.00001
67 Torsion 3 2 7 6 1.96633 0.00000
68 Torsion 3 2 7 8 -178.14111 -0.00001
69 Torsion 3 4 5 6 1.16231 0.00000
70 Torsion 3 4 5 11 -178.83440 0.00000
71 Torsion 4 3 2 7 1.07784 0.00000
72 Torsion 4 3 12 13 -155.81391 -0.00000
73 Torsion 4 3 12 14 23.25325 0.00001
74 Torsion 4 5 6 7 1.66664 0.00000
75 Torsion 4 5 6 19 -179.01805 -0.00001
76 Torsion 4 5 11 20 0.51453 0.00004
77 Torsion 5 4 3 12 177.68893 0.00001
78 Torsion 5 6 7 8 176.70925 0.00001
79 Torsion 6 5 4 18 -178.86317 0.00000
80 Torsion 6 5 11 20 -179.48221 0.00004
81 Torsion 6 7 8 9 -135.51311 0.00002
82 Torsion 6 7 8 10 42.10368 -0.00003
83 Torsion 7 2 1 15 -133.86079 -0.00004
84 Torsion 7 2 1 16 108.85379 0.00000
85 Torsion 7 2 1 17 -13.01133 -0.00001
86 Torsion 7 2 3 12 -179.27370 -0.00001
87 Torsion 7 6 5 11 -178.33645 0.00000
88 Torsion 8 7 6 19 -2.60900 0.00003
89 Torsion 11 5 4 18 1.14011 0.00000
90 Torsion 11 5 6 19 0.97887 -0.00001
91 Torsion 12 3 4 18 -2.28655 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 226.2
Time prior to 1st pass: 226.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837126479 -1.64D+03 4.98D-05 4.75D-05 227.1
d= 0,ls=0.0,diis 2 -754.9837231598 -1.05D-05 7.80D-06 6.97D-07 228.1
d= 0,ls=0.0,diis 3 -754.9837230483 1.11D-07 6.02D-06 1.77D-06 229.0
Total DFT energy = -754.983723048320
One electron energy = -2792.079032374720
Coulomb energy = 1245.681230061791
Exchange-Corr. energy = -95.869375170601
Nuclear repulsion energy = 887.283454435211
Numeric. integr. density = 102.000016155177
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912455D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136246D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351077 8 N s 111 0.243419 8 N s
122 0.232323 9 O s 137 0.233107 10 O s
126 0.194090 9 O s 141 0.189959 10 O s
106 -0.163760 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134465D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351256 12 N s 171 0.240440 12 N s
182 0.233803 13 O s 197 0.231195 14 O s
186 0.195442 13 O s 201 0.188972 14 O s
166 -0.163551 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009162D+00
MO Center= 3.2D+00, 1.6D-01, -6.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469180 11 O s 152 0.437374 11 O s
151 -0.201079 11 O s 62 0.158983 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744621D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316445 9 O s 137 -0.314573 10 O s
126 0.300703 9 O s 141 -0.297532 10 O s
110 -0.218883 8 N pz 108 -0.216679 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720309D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314262 13 O s 197 -0.314269 14 O s
201 -0.308920 14 O s 186 0.306908 13 O s
168 -0.262772 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357253D-01
MO Center= 2.9D-01, 3.4D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202557 7 C s 32 0.201430 3 C s
17 0.194118 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659827D-01
MO Center= 6.9D-02, 2.1D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226225 3 C s 92 -0.222626 7 C s
109 -0.168433 8 N py 169 -0.168791 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392140D-01
MO Center= 5.4D-01, -1.7D-02, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225306 5 C s 17 -0.194952 2 C s
77 0.160362 6 C s 47 0.158897 4 C s
66 0.156007 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863582D-01
MO Center= -7.9D-01, -5.4D-02, -8.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206427 1 C s 6 0.201278 1 C s
111 -0.166593 8 N s 109 -0.165045 8 N py
171 -0.164162 12 N s 17 0.163099 2 C s
169 0.158036 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544328D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240926 4 C s 51 0.216244 4 C s
77 -0.215566 6 C s 64 0.208608 5 C py
81 -0.183360 6 C s 171 -0.179036 12 N s
33 0.151118 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273778D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248109 1 C s 2 0.230877 1 C s
18 -0.195178 2 C px 94 -0.173255 7 C py
34 0.156286 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776516D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267733 11 O px 93 0.188001 7 C px
154 0.180963 11 O py 81 0.168690 6 C s
62 -0.158845 5 C s 6 0.157474 1 C s
221 0.152827 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431562D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317795 12 N s 186 -0.267422 13 O s
201 -0.262077 14 O s 167 0.204327 12 N s
111 -0.185540 8 N s 19 -0.183602 2 C py
141 0.176449 10 O s 197 -0.162867 14 O s
182 -0.160250 13 O s 32 -0.157819 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230583D-01
MO Center= 3.0D-01, -6.1D-01, -4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259137 10 O s 111 0.243415 8 N s
126 -0.235002 9 O s 186 -0.185828 13 O s
63 -0.178026 5 C px 153 0.160334 11 O px
49 -0.158456 4 C py 107 0.155122 8 N s
Vector 29 Occ=2.000000D+00 E=-5.026234D-01
MO Center= -8.6D-02, -2.4D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216766 8 N px 170 -0.179969 12 N pz
33 -0.174578 3 C px 125 -0.165875 9 O pz
48 0.163487 4 C px 110 -0.163091 8 N pz
64 0.159919 5 C py 126 0.160495 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889976D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245008 12 N py 110 0.233671 8 N pz
201 0.198364 14 O s 108 -0.187674 8 N px
170 -0.167855 12 N pz 200 -0.156765 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831211D-01
MO Center= -1.7D-01, 1.7D+00, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320141 12 N pz 201 0.216784 14 O s
198 0.190384 14 O px 48 0.186104 4 C px
174 0.173662 12 N pz 185 0.165726 13 O pz
169 -0.154645 12 N py 33 -0.153871 3 C px
Vector 32 Occ=2.000000D+00 E=-4.753991D-01
MO Center= -3.8D-01, 1.0D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.232151 12 N pz 126 0.212530 9 O s
109 0.208214 8 N py 19 0.177855 2 C py
123 -0.172383 9 O px 186 -0.170326 13 O s
94 -0.169164 7 C py 183 0.162085 13 O px
49 -0.158967 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677593D-01
MO Center= 5.4D-02, -1.5D+00, 4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315882 10 O s 110 -0.270549 8 N pz
139 -0.215046 10 O py 126 -0.194151 9 O s
123 0.182639 9 O px 137 0.157893 10 O s
138 0.154210 10 O px 79 0.151025 6 C py
109 0.150119 8 N py
Vector 34 Occ=2.000000D+00 E=-4.645996D-01
MO Center= 3.9D-02, -6.0D-01, -1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193181 9 O s 108 0.186033 8 N px
168 0.185649 12 N px 186 0.184652 13 O s
141 -0.181131 10 O s 78 -0.168173 6 C px
81 -0.163609 6 C s 183 -0.157957 13 O px
219 -0.153559 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499065D-01
MO Center= -3.9D-01, 1.6D+00, 3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255905 12 N px 201 -0.236385 14 O s
186 0.227724 13 O s 199 -0.225224 14 O py
183 -0.215398 13 O px 21 0.164371 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374572D-01
MO Center= 1.2D-01, -1.1D+00, -8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241550 8 N px 78 0.225399 6 C px
93 -0.213564 7 C px 125 -0.192610 9 O pz
153 0.187709 11 O px 19 -0.165141 2 C py
140 -0.165305 10 O pz 64 -0.155695 5 C py
63 -0.153405 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026949D-01
MO Center= 7.3D-01, 5.3D-02, -6.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258972 5 C pz 155 0.258532 11 O pz
5 0.186228 1 C pz 20 0.170756 2 C pz
159 0.167467 11 O pz 80 0.158610 6 C pz
50 0.155241 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923851D-01
MO Center= 9.9D-01, -1.2D-01, -4.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238434 6 C py 154 -0.210624 11 O py
4 0.191338 1 C py 49 0.185182 4 C py
64 -0.161459 5 C py 219 -0.161453 19 H s
153 0.158657 11 O px 217 0.157476 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820826D-01
MO Center= -3.4D-01, 9.3D-02, 6.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331451 1 C pz 155 -0.278850 11 O pz
65 -0.213814 5 C pz 159 -0.187836 11 O pz
213 0.175053 16 H s 9 0.166519 1 C pz
20 0.150117 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.673099D-01
MO Center= -4.3D-01, -2.6D-03, 9.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345088 2 C px 3 0.323590 1 C px
78 -0.201716 6 C px 7 0.184149 1 C px
93 0.171258 7 C px 51 0.157362 4 C s
49 -0.150627 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530202D-01
MO Center= -1.2D+00, -1.2D-01, -9.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.353281 1 C py 215 -0.222545 17 H s
33 0.184070 3 C px 216 -0.184139 17 H s
8 0.171495 1 C py 48 -0.154886 4 C px
211 0.154366 15 H s 154 0.152075 11 O py
Vector 42 Occ=2.000000D+00 E=-3.523808D-01
MO Center= 1.9D+00, -2.8D-02, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.333953 11 O py 64 -0.218641 5 C py
153 -0.219087 11 O px 158 0.204951 11 O py
79 0.203781 6 C py 49 0.193933 4 C py
156 -0.191325 11 O s 51 -0.186243 4 C s
157 -0.166672 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226294D-01
MO Center= 5.1D-01, -3.6D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348945 11 O pz 159 0.252857 11 O pz
95 -0.223698 7 C pz 35 -0.212047 3 C pz
5 0.199402 1 C pz 20 -0.170697 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851577D-01
MO Center= -2.6D-01, 3.9D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.258653 13 O pz 95 0.223167 7 C pz
35 -0.219237 3 C pz 50 -0.200461 4 C pz
200 -0.192976 14 O pz 80 0.190514 6 C pz
189 0.179688 13 O pz 123 0.173049 9 O px
183 0.171614 13 O px
Vector 45 Occ=2.000000D+00 E=-2.838075D-01
MO Center= -4.9D-01, -1.8D+00, -7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.356596 10 O px 125 0.304234 9 O pz
140 -0.255832 10 O pz 142 0.241313 10 O px
129 0.216073 9 O pz 123 -0.208478 9 O px
144 -0.179930 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803679D-01
MO Center= -7.1D-01, 1.3D+00, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.349234 14 O pz 185 0.327169 13 O pz
204 -0.244179 14 O pz 198 -0.237148 14 O px
189 0.229274 13 O pz 123 -0.191464 9 O px
140 -0.181738 10 O pz 202 -0.159573 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700428D-01
MO Center= -8.0D-01, 1.7D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322957 9 O py 184 -0.300485 13 O py
199 -0.258340 14 O py 139 0.230351 10 O py
128 0.225766 9 O py 188 -0.208327 13 O py
203 -0.182081 14 O py 143 0.165803 10 O py
36 -0.163423 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600537D-01
MO Center= -6.4D-01, -1.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292254 9 O py 139 0.286347 10 O py
199 0.272742 14 O py 184 0.210881 13 O py
128 0.208480 9 O py 143 0.205757 10 O py
198 -0.200979 14 O px 203 0.194223 14 O py
94 0.179908 7 C py 34 0.168695 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450960D-01
MO Center= -8.4D-01, 1.3D+00, 6.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.425133 13 O py 198 0.322327 14 O px
188 0.288135 13 O py 124 0.223306 9 O py
202 0.224104 14 O px 128 0.151524 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433494D-01
MO Center= -3.5D-01, -1.1D+00, -4.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.307120 9 O py 138 -0.246648 10 O px
139 -0.215738 10 O py 184 -0.210500 13 O py
128 0.208232 9 O py 140 -0.205092 10 O pz
80 0.197652 6 C pz 142 -0.169284 10 O px
198 -0.161332 14 O px 125 -0.159771 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.302596D-01
MO Center= 9.6D-01, -2.3D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338376 11 O pz 20 0.295361 2 C pz
159 0.267216 11 O pz 65 -0.242733 5 C pz
50 -0.224043 4 C pz 24 0.207019 2 C pz
80 -0.186797 6 C pz 54 -0.176091 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303098D-01
MO Center= -1.9D-01, 7.7D-01, -3.1D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313824 12 N pz 185 -0.265830 13 O pz
200 -0.250062 14 O pz 54 -0.240250 4 C pz
80 0.239929 6 C pz 84 0.238461 6 C pz
174 0.236348 12 N pz 50 -0.227452 4 C pz
189 -0.219671 13 O pz 204 -0.210905 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217014D-01
MO Center= -6.9D-01, -1.0D+00, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300495 8 N pz 108 -0.263183 8 N px
114 0.253833 8 N pz 140 -0.237814 10 O pz
125 -0.231636 9 O pz 170 0.229070 12 N pz
20 -0.223054 2 C pz 24 -0.210113 2 C pz
123 0.204296 9 O px 144 -0.195359 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.617428D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418463 7 C pz 95 0.394685 7 C pz
54 0.359940 4 C pz 50 0.282785 4 C pz
39 -0.212400 3 C pz 24 -0.204587 2 C pz
84 -0.201793 6 C pz 65 -0.192759 5 C pz
35 -0.190894 3 C pz 69 -0.190105 5 C pz
Vector 55 Occ=0.000000D+00 E=-5.152381D-02
MO Center= 4.7D-01, 5.6D-01, 4.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375322 5 C pz 65 0.366773 5 C pz
39 -0.349761 3 C pz 35 -0.328183 3 C pz
84 -0.314456 6 C pz 24 0.300888 2 C pz
20 0.284749 2 C pz 170 0.265519 12 N pz
80 -0.242956 6 C pz 174 0.202933 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.328864D-03
MO Center= 3.5D+00, 1.1D+00, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285987 20 H s 156 -0.958567 11 O s
53 -0.576666 4 C py 218 0.489647 18 H s
158 -0.434904 11 O py 66 -0.353867 5 C s
154 -0.305657 11 O py 67 0.288106 5 C px
68 -0.250155 5 C py 38 0.188939 3 C py
Vector 57 Occ=0.000000D+00 E= 2.897460D-02
MO Center= 4.2D-01, 2.0D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809318 8 N s 171 0.791567 12 N s
218 0.641872 18 H s 96 -0.635329 7 C s
220 0.608470 19 H s 66 -0.560121 5 C s
36 -0.538464 3 C s 6 0.530115 1 C s
51 -0.321556 4 C s 156 0.322456 11 O s
Vector 58 Occ=0.000000D+00 E= 6.872252D-02
MO Center= 4.9D-01, 8.1D-02, 3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.584538 16 H s 69 0.452541 5 C pz
54 -0.430121 4 C pz 84 -0.427154 6 C pz
39 0.355337 3 C pz 65 0.356984 5 C pz
99 0.332761 7 C pz 9 -0.322022 1 C pz
218 0.311393 18 H s 80 -0.285292 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.339289D-02
MO Center= 7.8D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.964694 18 H s 212 0.865548 15 H s
6 -0.796825 1 C s 111 -0.688425 8 N s
171 0.547831 12 N s 220 -0.543092 19 H s
53 -0.503263 4 C py 51 -0.485295 4 C s
81 0.385294 6 C s 8 -0.370199 1 C py
Vector 60 Occ=0.000000D+00 E= 9.401684D-02
MO Center= 2.8D-01, -4.8D-01, 5.8D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.337766 19 H s 6 -1.059821 1 C s
83 0.759001 6 C py 171 -0.706206 12 N s
38 0.648049 3 C py 216 0.572867 17 H s
218 0.548426 18 H s 82 -0.537119 6 C px
214 0.528624 16 H s 212 0.461633 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047263D-01
MO Center= -1.2D+00, 2.0D-01, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.569178 1 C s 212 -1.104728 15 H s
214 -1.001340 16 H s 111 -0.861947 8 N s
218 0.783505 18 H s 8 0.467205 1 C py
7 -0.405070 1 C px 171 -0.399864 12 N s
21 -0.390868 2 C s 53 -0.385626 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389361D-01
MO Center= -1.7D+00, -2.5D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.544042 17 H s 6 -0.928644 1 C s
96 0.911174 7 C s 8 0.892117 1 C py
171 0.889494 12 N s 36 -0.774551 3 C s
212 -0.544648 15 H s 51 0.449508 4 C s
220 -0.404176 19 H s 82 0.385494 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469019D-01
MO Center= -1.2D+00, 4.4D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.194923 16 H s 212 -1.111248 15 H s
9 -1.057370 1 C pz 51 -0.857961 4 C s
218 0.728295 18 H s 81 0.550340 6 C s
96 -0.528727 7 C s 220 -0.523057 19 H s
171 -0.448865 12 N s 24 0.383769 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488634D-01
MO Center= -8.5D-02, -6.5D-01, 6.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.163526 8 N s 220 -1.141762 19 H s
81 0.916508 6 C s 214 -0.868992 16 H s
51 -0.799143 4 C s 83 -0.751892 6 C py
218 0.701972 18 H s 9 0.665675 1 C pz
98 0.658105 7 C py 216 0.623072 17 H s
Vector 65 Occ=0.000000D+00 E= 1.679703D-01
MO Center= 8.0D-01, 4.3D-01, 5.4D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.379405 2 C px 67 1.234738 5 C px
7 1.048593 1 C px 6 0.940416 1 C s
218 0.934915 18 H s 53 -0.775447 4 C py
83 0.758794 6 C py 38 0.754818 3 C py
98 -0.721588 7 C py 222 -0.596933 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693814D-01
MO Center= -2.5D-03, 7.1D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.886004 2 C s 66 1.765123 5 C s
36 -0.950777 3 C s 96 -0.875212 7 C s
7 -0.853331 1 C px 81 -0.725114 6 C s
82 -0.674865 6 C px 52 -0.593425 4 C px
171 0.589198 12 N s 6 -0.558640 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027729D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.065989 8 N py 82 0.929278 6 C px
98 0.880318 7 C py 6 -0.838164 1 C s
141 0.745086 10 O s 111 -0.737885 8 N s
97 0.716722 7 C px 126 0.675231 9 O s
68 0.666399 5 C py 22 -0.649127 2 C px
Vector 68 Occ=0.000000D+00 E= 2.117953D-01
MO Center= -9.1D-01, 1.7D+00, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.940771 12 N s 173 0.908165 12 N py
186 -0.814012 13 O s 36 0.752700 3 C s
81 0.742157 6 C s 6 0.677700 1 C s
37 -0.680134 3 C px 201 -0.646285 14 O s
66 -0.614002 5 C s 51 0.582402 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317738D-01
MO Center= 2.0D-01, 1.9D-01, -2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.964997 5 C s 22 1.626144 2 C px
36 -1.602420 3 C s 6 1.550339 1 C s
7 1.262221 1 C px 83 -1.253326 6 C py
52 -1.219443 4 C px 37 -1.170447 3 C px
21 -1.053925 2 C s 67 -0.917673 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410788D-01
MO Center= 2.2D-01, -4.3D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.938414 7 C s 82 1.378975 6 C px
36 -1.064728 3 C s 97 1.010218 7 C px
81 -0.894220 6 C s 53 -0.797656 4 C py
218 0.787472 18 H s 51 0.756767 4 C s
66 -0.755131 5 C s 52 -0.724773 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620399D-01
MO Center= 1.5D-01, 7.7D-01, -8.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.581567 5 C s 96 -1.361544 7 C s
82 -0.933396 6 C px 38 -0.753328 3 C py
201 0.746138 14 O s 156 -0.672814 11 O s
172 -0.639134 12 N px 22 -0.630838 2 C px
98 0.625660 7 C py 173 -0.614187 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741585D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.855582 3 C s 52 1.074756 4 C px
96 -0.881440 7 C s 114 0.866748 8 N pz
126 0.864118 9 O s 23 -0.841834 2 C py
112 0.774880 8 N px 66 -0.715395 5 C s
141 -0.706606 10 O s 81 -0.659477 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401798D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633506 6 C s 97 -1.724359 7 C px
51 -1.567056 4 C s 23 1.539874 2 C py
68 1.480940 5 C py 36 -1.219003 3 C s
37 1.048428 3 C px 83 0.824680 6 C py
113 -0.761384 8 N py 141 -0.736299 10 O s
Vector 74 Occ=0.000000D+00 E= 3.716876D-01
MO Center= 3.9D-03, -5.7D-02, -7.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.948186 4 C s 22 3.017573 2 C px
81 3.000066 6 C s 96 -2.934053 7 C s
66 -2.914977 5 C s 67 2.861428 5 C px
37 -2.686356 3 C px 36 -2.660187 3 C s
83 2.484184 6 C py 98 -2.433693 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817064D-01
MO Center= -3.6D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.602262 2 C s 38 2.948305 3 C py
22 2.638099 2 C px 66 -1.983496 5 C s
98 -1.861259 7 C py 37 1.821766 3 C px
52 1.569653 4 C px 23 1.530620 2 C py
53 -1.377735 4 C py 172 -1.367119 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869271D-01
MO Center= 5.6D-01, 1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.057626 7 C px 23 2.935593 2 C py
82 -2.923548 6 C px 68 -2.434317 5 C py
52 2.046036 4 C px 53 -1.762425 4 C py
37 1.645720 3 C px 98 1.374034 7 C py
38 1.284646 3 C py 83 -1.161228 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374685D-01
MO Center= 3.1D-01, -6.7D-02, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.431673 2 C py 20 0.424885 2 C pz
37 -0.425505 3 C px 95 0.426739 7 C pz
50 0.415198 4 C pz 80 0.378457 6 C pz
35 0.366339 3 C pz 99 -0.365520 7 C pz
97 0.340922 7 C px 65 0.333280 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470341D-01
MO Center= -7.6D-01, 2.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.259326 7 C s 36 1.192233 3 C s
38 1.040658 3 C py 173 0.964611 12 N py
37 -0.884433 3 C px 113 0.859711 8 N py
97 0.797098 7 C px 98 0.790106 7 C py
8 0.607706 1 C py 23 -0.560741 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489826D-01
MO Center= 3.0D-01, -6.1D-02, -3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.148107 2 C s 96 0.784823 7 C s
98 -0.778438 7 C py 22 0.717845 2 C px
66 0.580315 5 C s 113 -0.559488 8 N py
92 -0.525220 7 C s 36 0.522567 3 C s
38 0.516998 3 C py 32 -0.460755 3 C s
Vector 80 Occ=0.000000D+00 E= 4.752904D-01
MO Center= 8.8D-01, -2.1D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.300901 5 C px 81 1.546206 6 C s
51 1.500728 4 C s 36 -1.402343 3 C s
156 -1.136319 11 O s 96 -1.071112 7 C s
53 -0.968965 4 C py 83 0.928788 6 C py
82 -0.841382 6 C px 21 0.620672 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850700D-01
MO Center= -2.6D-01, -2.1D-01, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958780 5 C px 9 0.846235 1 C pz
96 -0.736569 7 C s 51 0.651326 4 C s
53 -0.654303 4 C py 38 0.619620 3 C py
81 0.585991 6 C s 82 -0.466871 6 C px
98 0.457370 7 C py 156 -0.448981 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954540D-01
MO Center= 2.4D-01, -1.2D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.858207 7 C py 52 0.625591 4 C px
21 -0.523084 2 C s 96 0.498473 7 C s
7 0.495321 1 C px 38 -0.482966 3 C py
37 0.447360 3 C px 113 0.440064 8 N py
36 0.430210 3 C s 66 0.411025 5 C s
Vector 83 Occ=0.000000D+00 E= 5.111611D-01
MO Center= 5.3D-01, 7.2D-03, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611422 6 C pz 80 0.558473 6 C pz
51 -0.488609 4 C s 54 0.417675 4 C pz
52 0.385965 4 C px 81 -0.375737 6 C s
35 -0.372758 3 C pz 82 0.372806 6 C px
50 -0.367404 4 C pz 173 -0.356867 12 N py
center of mass
--------------
x = 0.03056488 y = -0.00993688 z = -0.06167493
moments of inertia (a.u.)
------------------
3188.311930712699 29.965127392514 9.136805935420
29.965127392514 1914.878462152103 -77.750315112479
9.136805935420 -77.750315112479 4904.022442519587
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222655 -0.693097 -0.693097 2.608849
1 0 1 0 0.482487 0.342858 0.342858 -0.203229
1 0 0 1 0.035599 3.052226 3.052226 -6.068854
2 2 0 0 -52.139968 -518.465714 -518.465714 984.791460
2 1 1 0 4.659814 6.344246 6.344246 -8.028678
2 1 0 1 -0.587906 2.912143 2.912143 -6.412193
2 0 2 0 -71.501067 -818.613675 -818.613675 1565.726282
2 0 1 1 0.172297 -19.317384 -19.317384 38.807065
2 0 0 2 -58.778637 -55.880984 -55.880984 52.983331
Line search:
step= 1.00 grad=-2.3D-06 hess= 1.0D-06 energy= -754.983723 mode=accept
new step= 1.00 predicted energy= -754.983723
--------
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 C 6.0000 -2.29713905 -0.07164778 0.05077901
2 C 6.0000 -0.78954704 -0.02329138 -0.01643459
3 C 6.0000 -0.03924463 1.17856265 0.00691979
4 C 6.0000 1.35962957 1.23574030 -0.03705259
5 C 6.0000 2.10347330 0.05020097 -0.05257371
6 C 6.0000 1.42086755 -1.17469908 -0.04896298
7 C 6.0000 0.02415521 -1.18327886 -0.06600736
8 N 7.0000 -0.56711150 -2.54768039 -0.14102813
9 O 8.0000 -1.50598283 -2.73147014 -0.92895322
10 O 8.0000 -0.04247906 -3.42015783 0.56452394
11 O 8.0000 3.46503724 0.01369412 -0.07033755
12 N 7.0000 -0.70623917 2.50584839 0.07381169
13 O 8.0000 -1.84424493 2.56730188 0.56080725
14 O 8.0000 -0.06606227 3.48096923 -0.35132495
15 H 1.0000 -2.74897729 0.63413591 -0.66389189
16 H 1.0000 -2.64478897 0.24014606 1.04874667
17 H 1.0000 -2.66850605 -1.07756186 -0.17345956
18 H 1.0000 1.83595332 2.21993136 -0.05746693
19 H 1.0000 1.97329233 -2.11638109 -0.04579962
20 H 1.0000 3.80371035 0.93279048 -0.06684234
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2834544352
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6088491622 -0.2032290416 -6.0688540476
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 229.1
Time prior to 1st pass: 229.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837231576 -1.64D+03 1.33D-05 8.65D-07 230.1
d= 0,ls=0.0,diis 2 -754.9837213291 1.83D-06 1.11D-05 1.83D-05 231.0
d= 0,ls=0.0,diis 3 -754.9837232348 -1.91D-06 1.26D-06 1.18D-07 232.0
d= 0,ls=0.0,diis 4 -754.9837232482 -1.34D-08 3.39D-07 5.64D-09 232.9
Total DFT energy = -754.983723248170
One electron energy = -2792.078890687193
Coulomb energy = 1245.681083730580
Exchange-Corr. energy = -95.869370726768
Nuclear repulsion energy = 887.283454435211
Numeric. integr. density = 102.000016153704
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912455D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136247D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351076 8 N s 111 0.243416 8 N s
122 0.232353 9 O s 137 0.233079 10 O s
126 0.194116 9 O s 141 0.189932 10 O s
106 -0.163759 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134472D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351263 12 N s 171 0.240448 12 N s
182 0.233844 13 O s 197 0.231144 14 O s
186 0.195481 13 O s 201 0.188922 14 O s
166 -0.163553 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009173D+00
MO Center= 3.2D+00, 1.6D-01, -6.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469182 11 O s 152 0.437377 11 O s
151 -0.201080 11 O s 62 0.158981 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744627D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316435 9 O s 137 -0.314585 10 O s
126 0.300698 9 O s 141 -0.297540 10 O s
110 -0.218881 8 N pz 108 -0.216676 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720341D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314247 13 O s 197 -0.314277 14 O s
201 -0.308920 14 O s 186 0.306895 13 O s
168 -0.262776 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357242D-01
MO Center= 2.9D-01, 3.7D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202527 7 C s 32 0.201457 3 C s
17 0.194110 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659828D-01
MO Center= 6.9D-02, 2.1D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226212 3 C s 92 -0.222638 7 C s
109 -0.168436 8 N py 169 -0.168806 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392152D-01
MO Center= 5.4D-01, -1.7D-02, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225313 5 C s 17 -0.194943 2 C s
77 0.160340 6 C s 47 0.158910 4 C s
66 0.156010 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863577D-01
MO Center= -7.9D-01, -5.4D-02, -8.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206441 1 C s 6 0.201292 1 C s
111 -0.166589 8 N s 109 -0.165043 8 N py
171 -0.164161 12 N s 17 0.163104 2 C s
169 0.158044 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544365D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240921 4 C s 51 0.216246 4 C s
77 -0.215567 6 C s 64 0.208612 5 C py
81 -0.183355 6 C s 171 -0.179027 12 N s
33 0.151122 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273782D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248100 1 C s 2 0.230868 1 C s
18 -0.195169 2 C px 94 -0.173249 7 C py
34 0.156294 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776539D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267742 11 O px 93 0.187992 7 C px
154 0.180961 11 O py 81 0.168704 6 C s
62 -0.158834 5 C s 6 0.157474 1 C s
221 0.152826 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431560D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317809 12 N s 186 -0.267515 13 O s
201 -0.262004 14 O s 167 0.204334 12 N s
111 -0.185515 8 N s 19 -0.183562 2 C py
141 0.176404 10 O s 197 -0.162832 14 O s
182 -0.160296 13 O s 32 -0.157822 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230620D-01
MO Center= 3.0D-01, -6.1D-01, -4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259109 10 O s 111 0.243433 8 N s
126 -0.235052 9 O s 186 -0.185821 13 O s
63 -0.178028 5 C px 153 0.160340 11 O px
49 -0.158455 4 C py 107 0.155135 8 N s
Vector 29 Occ=2.000000D+00 E=-5.026264D-01
MO Center= -8.6D-02, -2.4D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216783 8 N px 170 -0.180031 12 N pz
33 -0.174565 3 C px 125 -0.165902 9 O pz
48 0.163466 4 C px 110 -0.163045 8 N pz
64 0.159901 5 C py 126 0.160531 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889989D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244909 12 N py 110 0.233688 8 N pz
201 0.198160 14 O s 108 -0.187684 8 N px
170 -0.168095 12 N pz 200 -0.156765 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831236D-01
MO Center= -1.7D-01, 1.7D+00, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320034 12 N pz 201 0.216889 14 O s
198 0.190409 14 O px 48 0.186164 4 C px
174 0.173615 12 N pz 185 0.165792 13 O pz
169 -0.154754 12 N py 33 -0.153955 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754027D-01
MO Center= -3.8D-01, 1.0D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.232093 12 N pz 126 0.212639 9 O s
109 0.208165 8 N py 19 0.177868 2 C py
123 -0.172509 9 O px 186 -0.170274 13 O s
94 -0.169163 7 C py 183 0.162052 13 O px
49 -0.158944 4 C py
Vector 33 Occ=2.000000D+00 E=-4.677587D-01
MO Center= 5.5D-02, -1.5D+00, 4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315756 10 O s 110 -0.270409 8 N pz
139 -0.214889 10 O py 126 -0.193800 9 O s
123 0.182435 9 O px 137 0.157837 10 O s
138 0.154213 10 O px 79 0.151135 6 C py
109 0.150146 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646016D-01
MO Center= 3.8D-02, -6.0D-01, -1.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193316 9 O s 108 0.186072 8 N px
168 0.185593 12 N px 186 0.184553 13 O s
141 -0.181524 10 O s 78 -0.168186 6 C px
81 -0.163521 6 C s 183 -0.157917 13 O px
219 -0.153449 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499056D-01
MO Center= -3.9D-01, 1.6D+00, 3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255808 12 N px 201 -0.236510 14 O s
186 0.227567 13 O s 199 -0.225215 14 O py
183 -0.215296 13 O px 21 0.164399 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374553D-01
MO Center= 1.2D-01, -1.1D+00, -8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241529 8 N px 78 0.225392 6 C px
93 -0.213558 7 C px 125 -0.192603 9 O pz
153 0.187715 11 O px 19 -0.165137 2 C py
140 -0.165297 10 O pz 64 -0.155710 5 C py
63 -0.153406 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026975D-01
MO Center= 7.3D-01, 5.3D-02, -6.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259007 5 C pz 155 0.258591 11 O pz
5 0.186191 1 C pz 20 0.170723 2 C pz
159 0.167505 11 O pz 80 0.158604 6 C pz
50 0.155258 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923862D-01
MO Center= 9.9D-01, -1.2D-01, -4.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238411 6 C py 154 -0.210650 11 O py
4 0.191358 1 C py 49 0.185155 4 C py
64 -0.161427 5 C py 219 -0.161444 19 H s
153 0.158669 11 O px 217 0.157466 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820861D-01
MO Center= -3.4D-01, 9.3D-02, 6.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331476 1 C pz 155 -0.278827 11 O pz
65 -0.213774 5 C pz 159 -0.187821 11 O pz
213 0.175074 16 H s 9 0.166530 1 C pz
20 0.150133 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.673080D-01
MO Center= -4.3D-01, -2.6D-03, 9.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345066 2 C px 3 0.323573 1 C px
78 -0.201714 6 C px 7 0.184145 1 C px
93 0.171244 7 C px 51 0.157405 4 C s
49 -0.150664 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530248D-01
MO Center= -1.2D+00, -1.1D-01, -9.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.352951 1 C py 215 -0.222429 17 H s
33 0.184280 3 C px 216 -0.184075 17 H s
8 0.171298 1 C py 48 -0.155439 4 C px
154 0.153379 11 O py 211 0.154084 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523862D-01
MO Center= 1.9D+00, -2.9D-02, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.333310 11 O py 64 -0.218588 5 C py
153 -0.218677 11 O px 79 0.203953 6 C py
158 0.204559 11 O py 49 0.194074 4 C py
156 -0.190986 11 O s 51 -0.186111 4 C s
157 -0.166369 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226323D-01
MO Center= 5.1D-01, -3.5D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348947 11 O pz 159 0.252858 11 O pz
95 -0.223651 7 C pz 35 -0.212101 3 C pz
5 0.199389 1 C pz 20 -0.170694 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851607D-01
MO Center= -2.6D-01, 3.9D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.259025 13 O pz 95 0.222987 7 C pz
35 -0.218925 3 C pz 50 -0.200177 4 C pz
200 -0.193352 14 O pz 80 0.190358 6 C pz
189 0.179951 13 O pz 123 0.173503 9 O px
183 0.171587 13 O px
Vector 45 Occ=2.000000D+00 E=-2.838037D-01
MO Center= -4.9D-01, -1.8D+00, -7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.356941 10 O px 125 0.304313 9 O pz
140 -0.255756 10 O pz 142 0.241548 10 O px
129 0.216136 9 O pz 123 -0.208323 9 O px
144 -0.179878 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803633D-01
MO Center= -7.1D-01, 1.3D+00, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.349363 14 O pz 185 0.327279 13 O pz
204 -0.244267 14 O pz 198 -0.237331 14 O px
189 0.229356 13 O pz 123 -0.191214 9 O px
140 -0.181406 10 O pz 202 -0.159699 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700450D-01
MO Center= -8.1D-01, 1.7D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.323084 9 O py 184 -0.300679 13 O py
199 -0.258193 14 O py 139 0.230409 10 O py
128 0.225854 9 O py 188 -0.208453 13 O py
203 -0.181986 14 O py 143 0.165845 10 O py
36 -0.163373 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600484D-01
MO Center= -6.4D-01, -1.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292446 9 O py 139 0.286144 10 O py
199 0.272664 14 O py 184 0.211469 13 O py
128 0.208606 9 O py 143 0.205621 10 O py
198 -0.200644 14 O px 203 0.194187 14 O py
94 0.179875 7 C py 34 0.168741 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450989D-01
MO Center= -8.3D-01, 1.3D+00, 6.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.424798 13 O py 198 0.322644 14 O px
188 0.287892 13 O py 202 0.224321 14 O px
124 0.223060 9 O py 128 0.151346 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433479D-01
MO Center= -3.5D-01, -1.1D+00, -4.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.306971 9 O py 138 -0.246711 10 O px
139 -0.215878 10 O py 184 -0.210291 13 O py
128 0.208122 9 O py 140 -0.205141 10 O pz
80 0.197667 6 C pz 142 -0.169329 10 O px
198 -0.161368 14 O px 125 -0.159759 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.302627D-01
MO Center= 9.6D-01, -2.3D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338373 11 O pz 20 0.295362 2 C pz
159 0.267212 11 O pz 65 -0.242754 5 C pz
50 -0.224054 4 C pz 24 0.207021 2 C pz
80 -0.186783 6 C pz 54 -0.176101 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303119D-01
MO Center= -1.9D-01, 7.7D-01, -3.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313860 12 N pz 185 -0.265817 13 O pz
200 -0.250139 14 O pz 54 -0.240246 4 C pz
80 0.239923 6 C pz 84 0.238452 6 C pz
174 0.236373 12 N pz 50 -0.227442 4 C pz
189 -0.219657 13 O pz 204 -0.210972 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217012D-01
MO Center= -6.9D-01, -1.0D+00, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300524 8 N pz 108 -0.263210 8 N px
114 0.253852 8 N pz 140 -0.237856 10 O pz
125 -0.231638 9 O pz 170 0.229026 12 N pz
20 -0.223036 2 C pz 24 -0.210095 2 C pz
123 0.204297 9 O px 144 -0.195396 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.617287D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418450 7 C pz 95 0.394667 7 C pz
54 0.359951 4 C pz 50 0.282795 4 C pz
39 -0.212499 3 C pz 24 -0.204498 2 C pz
84 -0.201842 6 C pz 65 -0.192698 5 C pz
35 -0.190987 3 C pz 110 -0.191042 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.152666D-02
MO Center= 4.7D-01, 5.6D-01, 4.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375360 5 C pz 65 0.366812 5 C pz
39 -0.349707 3 C pz 35 -0.328137 3 C pz
84 -0.314424 6 C pz 24 0.300952 2 C pz
20 0.284805 2 C pz 170 0.265471 12 N pz
80 -0.242936 6 C pz 174 0.202889 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.324222D-03
MO Center= 3.5D+00, 1.1D+00, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285985 20 H s 156 -0.958558 11 O s
53 -0.576651 4 C py 218 0.489632 18 H s
158 -0.434902 11 O py 66 -0.353865 5 C s
154 -0.305660 11 O py 67 0.288101 5 C px
68 -0.250151 5 C py 38 0.188929 3 C py
Vector 57 Occ=0.000000D+00 E= 2.897409D-02
MO Center= 4.2D-01, 2.1D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809223 8 N s 171 0.791665 12 N s
218 0.641905 18 H s 96 -0.635276 7 C s
220 0.608382 19 H s 66 -0.560140 5 C s
36 -0.538486 3 C s 6 0.530093 1 C s
51 -0.321557 4 C s 156 0.322505 11 O s
Vector 58 Occ=0.000000D+00 E= 6.872138D-02
MO Center= 4.9D-01, 8.1D-02, 3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.584584 16 H s 69 0.452517 5 C pz
54 -0.430083 4 C pz 84 -0.427160 6 C pz
39 0.355303 3 C pz 65 0.356970 5 C pz
99 0.332777 7 C pz 9 -0.322022 1 C pz
218 0.311398 18 H s 80 -0.285296 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.339358D-02
MO Center= 7.7D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.964556 18 H s 212 0.865641 15 H s
6 -0.796987 1 C s 111 -0.688454 8 N s
171 0.547782 12 N s 220 -0.543107 19 H s
53 -0.503198 4 C py 51 -0.485212 4 C s
81 0.385266 6 C s 8 -0.370220 1 C py
Vector 60 Occ=0.000000D+00 E= 9.401592D-02
MO Center= 2.8D-01, -4.8D-01, 6.1D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.337650 19 H s 6 -1.060026 1 C s
83 0.758939 6 C py 171 -0.706162 12 N s
38 0.648066 3 C py 216 0.572955 17 H s
218 0.548366 18 H s 82 -0.537059 6 C px
214 0.528788 16 H s 212 0.461714 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047257D-01
MO Center= -1.2D+00, 2.0D-01, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.568976 1 C s 212 -1.104568 15 H s
214 -1.001299 16 H s 111 -0.861934 8 N s
218 0.783639 18 H s 8 0.467154 1 C py
7 -0.405079 1 C px 171 -0.400002 12 N s
21 -0.390780 2 C s 53 -0.385713 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389314D-01
MO Center= -1.7D+00, -2.5D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.544023 17 H s 6 -0.928580 1 C s
96 0.911196 7 C s 8 0.892134 1 C py
171 0.889484 12 N s 36 -0.774570 3 C s
212 -0.544623 15 H s 51 0.449678 4 C s
220 -0.404132 19 H s 82 0.385472 6 C px
Vector 63 Occ=0.000000D+00 E= 1.468990D-01
MO Center= -1.2D+00, 4.4D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.195239 16 H s 212 -1.111455 15 H s
9 -1.057635 1 C pz 51 -0.857671 4 C s
218 0.728031 18 H s 81 0.549934 6 C s
96 -0.528370 7 C s 220 -0.522678 19 H s
171 -0.448447 12 N s 24 0.383872 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488641D-01
MO Center= -8.4D-02, -6.5D-01, 6.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.163654 8 N s 220 -1.142025 19 H s
81 0.916780 6 C s 214 -0.868490 16 H s
51 -0.799580 4 C s 83 -0.751985 6 C py
218 0.702315 18 H s 9 0.665257 1 C pz
98 0.658119 7 C py 216 0.623075 17 H s
Vector 65 Occ=0.000000D+00 E= 1.679673D-01
MO Center= 8.0D-01, 4.3D-01, 5.4D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.379114 2 C px 67 1.234889 5 C px
7 1.047649 1 C px 6 0.939777 1 C s
218 0.935054 18 H s 53 -0.775122 4 C py
83 0.758654 6 C py 38 0.754820 3 C py
98 -0.721978 7 C py 222 -0.596944 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693831D-01
MO Center= -4.6D-03, 7.1D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.886444 2 C s 66 1.765131 5 C s
36 -0.950694 3 C s 96 -0.875166 7 C s
7 -0.854522 1 C px 81 -0.725545 6 C s
82 -0.674768 6 C px 52 -0.593109 4 C px
171 0.589302 12 N s 6 -0.559797 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027727D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.065982 8 N py 82 0.929286 6 C px
98 0.880327 7 C py 6 -0.838166 1 C s
141 0.745037 10 O s 111 -0.737929 8 N s
97 0.716731 7 C px 126 0.675327 9 O s
68 0.666338 5 C py 22 -0.649035 2 C px
Vector 68 Occ=0.000000D+00 E= 2.117883D-01
MO Center= -9.1D-01, 1.7D+00, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.940761 12 N s 173 0.908137 12 N py
186 -0.814162 13 O s 36 0.752421 3 C s
81 0.741964 6 C s 6 0.677672 1 C s
37 -0.680237 3 C px 201 -0.646187 14 O s
66 -0.613759 5 C s 51 0.582419 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317725D-01
MO Center= 2.0D-01, 1.9D-01, -2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965019 5 C s 22 1.626183 2 C px
36 -1.602627 3 C s 6 1.550316 1 C s
7 1.262247 1 C px 83 -1.253318 6 C py
52 -1.219534 4 C px 37 -1.170453 3 C px
21 -1.053861 2 C s 67 -0.917590 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410806D-01
MO Center= 2.2D-01, -4.3D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.938342 7 C s 82 1.378885 6 C px
36 -1.064708 3 C s 97 1.010199 7 C px
81 -0.894170 6 C s 53 -0.797736 4 C py
218 0.787558 18 H s 51 0.756683 4 C s
66 -0.755105 5 C s 52 -0.724683 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620366D-01
MO Center= 1.5D-01, 7.7D-01, -8.9D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.581683 5 C s 96 -1.361692 7 C s
82 -0.933524 6 C px 38 -0.753449 3 C py
201 0.746240 14 O s 156 -0.672743 11 O s
172 -0.639027 12 N px 22 -0.630886 2 C px
98 0.625685 7 C py 173 -0.614330 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741581D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.855523 3 C s 52 1.074763 4 C px
96 -0.881434 7 C s 114 0.866757 8 N pz
126 0.864060 9 O s 23 -0.841819 2 C py
112 0.774865 8 N px 66 -0.715264 5 C s
141 -0.706695 10 O s 81 -0.659565 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401779D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633391 6 C s 97 -1.724222 7 C px
51 -1.567253 4 C s 23 1.539862 2 C py
68 1.481033 5 C py 36 -1.218950 3 C s
37 1.048513 3 C px 83 0.824703 6 C py
113 -0.761412 8 N py 141 -0.736294 10 O s
Vector 74 Occ=0.000000D+00 E= 3.716866D-01
MO Center= 3.9D-03, -5.7D-02, -7.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.948345 4 C s 22 3.017123 2 C px
81 3.000246 6 C s 96 -2.934088 7 C s
66 -2.914661 5 C s 67 2.861522 5 C px
37 -2.686373 3 C px 36 -2.659988 3 C s
83 2.483917 6 C py 98 -2.433156 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817055D-01
MO Center= -3.6D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.602511 2 C s 38 2.948462 3 C py
22 2.638591 2 C px 66 -1.983914 5 C s
98 -1.861713 7 C py 37 1.821216 3 C px
52 1.569239 4 C px 23 1.530258 2 C py
53 -1.377994 4 C py 172 -1.366987 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869277D-01
MO Center= 5.6D-01, 1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.057623 7 C px 23 2.935880 2 C py
82 -2.923496 6 C px 68 -2.434302 5 C py
52 2.046423 4 C px 53 -1.762106 4 C py
37 1.646234 3 C px 98 1.374400 7 C py
38 1.284577 3 C py 83 -1.161580 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374696D-01
MO Center= 3.1D-01, -6.6D-02, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.431677 2 C py 20 0.424875 2 C pz
37 -0.425451 3 C px 95 0.426704 7 C pz
50 0.415256 4 C pz 80 0.378438 6 C pz
35 0.366373 3 C pz 99 -0.365489 7 C pz
97 0.340905 7 C px 65 0.333310 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470302D-01
MO Center= -7.6D-01, 2.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.258457 7 C s 36 1.192956 3 C s
38 1.041118 3 C py 173 0.965080 12 N py
37 -0.884574 3 C px 113 0.859155 8 N py
97 0.797459 7 C px 98 0.789229 7 C py
8 0.607743 1 C py 23 -0.561084 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489842D-01
MO Center= 3.0D-01, -6.3D-02, -4.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.147952 2 C s 96 0.786118 7 C s
98 -0.779133 7 C py 22 0.717689 2 C px
66 0.580359 5 C s 113 -0.560349 8 N py
92 -0.525496 7 C s 36 0.521387 3 C s
38 0.516092 3 C py 32 -0.460402 3 C s
Vector 80 Occ=0.000000D+00 E= 4.752892D-01
MO Center= 8.8D-01, -2.1D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.301032 5 C px 81 1.546279 6 C s
51 1.500811 4 C s 36 -1.402264 3 C s
156 -1.136386 11 O s 96 -1.071277 7 C s
53 -0.969087 4 C py 83 0.928756 6 C py
82 -0.841487 6 C px 21 0.620658 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850672D-01
MO Center= -2.6D-01, -2.1D-01, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958548 5 C px 9 0.846263 1 C pz
96 -0.736390 7 C s 51 0.651079 4 C s
53 -0.654165 4 C py 38 0.619527 3 C py
81 0.585760 6 C s 82 -0.466726 6 C px
98 0.457521 7 C py 156 -0.448879 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954550D-01
MO Center= 2.4D-01, -1.2D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.858151 7 C py 52 0.625497 4 C px
21 -0.523203 2 C s 96 0.498588 7 C s
7 0.495335 1 C px 38 -0.483089 3 C py
37 0.447140 3 C px 113 0.440060 8 N py
36 0.430368 3 C s 66 0.411061 5 C s
Vector 83 Occ=0.000000D+00 E= 5.111632D-01
MO Center= 5.3D-01, 7.2D-03, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611367 6 C pz 80 0.558453 6 C pz
51 -0.488769 4 C s 54 0.417637 4 C pz
52 0.385984 4 C px 81 -0.375865 6 C s
35 -0.372753 3 C pz 82 0.372973 6 C px
50 -0.367351 4 C pz 173 -0.356935 12 N py
center of mass
--------------
x = 0.03056488 y = -0.00993688 z = -0.06167493
moments of inertia (a.u.)
------------------
3188.311930712699 29.965127392514 9.136805935420
29.965127392514 1914.878462152103 -77.750315112479
9.136805935420 -77.750315112479 4904.022442519587
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.223762 -0.692543 -0.692543 2.608849
1 0 1 0 0.482531 0.342880 0.342880 -0.203229
1 0 0 1 0.035567 3.052210 3.052210 -6.068854
2 2 0 0 -52.145446 -518.468453 -518.468453 984.791460
2 1 1 0 4.661346 6.345012 6.345012 -8.028678
2 1 0 1 -0.587374 2.912410 2.912410 -6.412193
2 0 2 0 -71.492957 -818.609620 -818.609620 1565.726282
2 0 1 1 0.167150 -19.319958 -19.319958 38.807065
2 0 0 2 -58.779035 -55.881183 -55.881183 52.983331
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.340963 -0.135395 0.095958 0.000017 -0.000063 0.000048
2 C -1.492028 -0.044014 -0.031057 -0.000071 -0.000073 -0.000020
3 C -0.074162 2.227160 0.013077 0.000009 0.000166 0.000092
4 C 2.569327 2.335211 -0.070019 -0.000005 0.000028 -0.000042
5 C 3.974988 0.094866 -0.099350 0.000084 -0.000022 -0.000072
6 C 2.685050 -2.219859 -0.092527 0.000002 0.000059 0.000245
7 C 0.045647 -2.236073 -0.124736 0.000078 -0.000007 -0.000127
8 N -1.071685 -4.814418 -0.266505 -0.000084 -0.000091 0.000052
9 O -2.845895 -5.161730 -1.755467 0.000100 0.000021 0.000039
10 O -0.080274 -6.463161 1.066796 -0.000018 0.000063 -0.000053
11 O 6.547971 0.025878 -0.132919 -0.000076 0.000005 -0.000025
12 N -1.334599 4.735367 0.139484 0.000108 -0.000111 -0.000092
13 O -3.485118 4.851497 1.059772 -0.000093 -0.000031 0.000061
14 O -0.124840 6.578078 -0.663908 -0.000020 0.000039 -0.000034
15 H -5.194814 1.198343 -1.254574 0.000005 0.000083 -0.000001
16 H -4.997926 0.453810 1.981844 -0.000001 0.000007 0.000026
17 H -5.042745 -2.036297 -0.327791 -0.000009 0.000003 -0.000049
18 H 3.469449 4.195062 -0.108597 -0.000001 -0.000008 -0.000003
19 H 3.728982 -3.999380 -0.086549 -0.000016 -0.000046 -0.000093
20 H 7.187970 1.762718 -0.126314 -0.000008 -0.000021 0.000047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -754.98372325 -1.4D-06 0.00011 0.00003 0.00244 0.00729 242.7
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 1.50986 -0.00001
2 Stretch 1 15 1.10138 0.00005
3 Stretch 1 16 1.10182 0.00003
4 Stretch 1 17 1.09547 0.00001
5 Stretch 2 3 1.41702 0.00003
6 Stretch 2 7 1.41779 0.00002
7 Stretch 3 4 1.40073 0.00001
8 Stretch 3 12 1.48696 -0.00009
9 Stretch 4 5 1.39966 0.00005
10 Stretch 4 18 1.09359 -0.00001
11 Stretch 5 6 1.40226 0.00000
12 Stretch 5 11 1.36217 -0.00008
13 Stretch 6 7 1.39684 -0.00003
14 Stretch 6 19 1.09176 0.00003
15 Stretch 7 8 1.48890 0.00001
16 Stretch 8 9 1.23939 -0.00010
17 Stretch 8 10 1.23865 -0.00008
18 Stretch 11 20 0.97952 -0.00002
19 Stretch 12 13 1.23935 0.00011
20 Stretch 12 14 1.24154 0.00003
21 Bend 1 2 3 123.71937 -0.00005
22 Bend 1 2 7 123.25806 0.00005
23 Bend 2 1 15 111.11369 -0.00003
24 Bend 2 1 16 110.26146 -0.00000
25 Bend 2 1 17 111.02578 0.00001
26 Bend 2 3 4 124.25617 -0.00001
27 Bend 2 3 12 121.35298 -0.00007
28 Bend 2 7 6 124.63983 0.00001
29 Bend 2 7 8 121.57402 0.00000
30 Bend 3 2 7 112.99300 0.00000
31 Bend 3 4 5 119.76963 -0.00002
32 Bend 3 4 18 118.18405 0.00001
33 Bend 3 12 13 118.28250 -0.00004
34 Bend 3 12 14 117.02472 0.00004
35 Bend 4 3 12 114.38989 0.00008
36 Bend 4 5 6 118.76086 0.00001
37 Bend 4 5 11 123.64566 0.00001
38 Bend 5 4 18 122.04631 0.00001
39 Bend 5 6 7 119.47718 0.00002
40 Bend 5 6 19 120.47300 0.00001
41 Bend 5 11 20 108.68762 0.00000
42 Bend 6 5 11 117.59347 -0.00002
43 Bend 6 7 8 113.78612 -0.00001
44 Bend 7 6 19 120.04521 -0.00003
45 Bend 7 8 9 117.95326 -0.00001
46 Bend 7 8 10 116.65253 -0.00000
47 Bend 9 8 10 125.34673 0.00001
48 Bend 13 12 14 124.68566 0.00000
49 Bend 15 1 16 106.07782 -0.00000
50 Bend 15 1 17 108.45315 0.00001
51 Bend 16 1 17 109.77238 0.00001
52 Torsion 1 2 3 4 179.12099 0.00000
53 Torsion 1 2 3 12 -1.25585 -0.00001
54 Torsion 1 2 7 6 -176.02658 0.00001
55 Torsion 1 2 7 8 3.89688 -0.00000
56 Torsion 2 3 4 5 -2.66630 -0.00001
57 Torsion 2 3 4 18 177.38095 -0.00001
58 Torsion 2 3 12 13 24.52324 0.00002
59 Torsion 2 3 12 14 -156.40110 0.00003
60 Torsion 2 7 6 5 -3.48414 -0.00002
61 Torsion 2 7 6 19 177.29317 0.00001
62 Torsion 2 7 8 9 44.51337 0.00002
63 Torsion 2 7 8 10 -137.85734 -0.00000
64 Torsion 3 2 1 15 48.36022 -0.00003
65 Torsion 3 2 1 16 -68.96220 -0.00001
66 Torsion 3 2 1 17 169.15310 -0.00003
67 Torsion 3 2 7 6 2.05991 0.00001
68 Torsion 3 2 7 8 -178.01663 -0.00000
69 Torsion 3 4 5 6 1.19198 0.00000
70 Torsion 3 4 5 11 -178.76567 0.00001
71 Torsion 4 3 2 7 1.04473 0.00000
72 Torsion 4 3 12 13 -155.81875 0.00000
73 Torsion 4 3 12 14 23.25692 0.00001
74 Torsion 4 5 6 7 1.69230 0.00001
75 Torsion 4 5 6 19 -179.08841 -0.00002
76 Torsion 4 5 11 20 0.20265 0.00002
77 Torsion 5 4 3 12 177.68704 0.00001
78 Torsion 5 6 7 8 176.58712 -0.00001
79 Torsion 6 5 4 18 -178.85716 0.00000
80 Torsion 6 5 11 20 -179.75546 0.00002
81 Torsion 6 7 8 9 -135.55545 0.00001
82 Torsion 6 7 8 10 42.07383 -0.00001
83 Torsion 7 2 1 15 -133.75765 -0.00003
84 Torsion 7 2 1 16 108.91994 -0.00000
85 Torsion 7 2 1 17 -12.96476 -0.00002
86 Torsion 7 2 3 12 -179.33211 -0.00001
87 Torsion 7 6 5 11 -178.34748 0.00001
88 Torsion 8 7 6 19 -2.63556 0.00003
89 Torsion 11 5 4 18 1.18520 0.00001
90 Torsion 11 5 6 19 0.87181 -0.00003
91 Torsion 12 3 4 18 -2.26571 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 235.7
Time prior to 1st pass: 235.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837217371 -1.64D+03 2.19D-05 9.24D-06 236.7
d= 0,ls=0.0,diis 2 -754.9837237825 -2.05D-06 6.46D-06 3.15D-07 237.6
d= 0,ls=0.0,diis 3 -754.9837235838 1.99D-07 5.02D-06 2.05D-06 238.6
Total DFT energy = -754.983723583813
One electron energy = -2792.049671891174
Coulomb energy = 1245.666397514607
Exchange-Corr. energy = -95.869289784921
Nuclear repulsion energy = 887.268840577674
Numeric. integr. density = 102.000015834087
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912444D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136157D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351057 8 N s 111 0.243409 8 N s
122 0.232358 9 O s 137 0.233057 10 O s
126 0.194132 9 O s 141 0.189890 10 O s
106 -0.163744 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134549D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351245 12 N s 171 0.240370 12 N s
182 0.233872 13 O s 197 0.231114 14 O s
186 0.195517 13 O s 201 0.188878 14 O s
166 -0.163546 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009109D+00
MO Center= 3.2D+00, 1.6D-01, -6.5D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469204 11 O s 152 0.437378 11 O s
151 -0.201080 11 O s 62 0.158962 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743935D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316440 9 O s 137 -0.314593 10 O s
126 0.300716 9 O s 141 -0.297553 10 O s
110 -0.218763 8 N pz 108 -0.216643 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721109D-01
MO Center= -8.5D-01, 2.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314207 13 O s 197 -0.314289 14 O s
201 -0.308945 14 O s 186 0.306838 13 O s
168 -0.262884 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357344D-01
MO Center= 2.9D-01, 3.6D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202519 7 C s 32 0.201458 3 C s
17 0.194137 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659645D-01
MO Center= 6.9D-02, 2.0D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226177 3 C s 92 -0.222669 7 C s
109 -0.168441 8 N py 169 -0.168770 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392134D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225307 5 C s 17 -0.194993 2 C s
77 0.160398 6 C s 47 0.158861 4 C s
66 0.156016 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863420D-01
MO Center= -7.9D-01, -5.4D-02, -8.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206402 1 C s 6 0.201239 1 C s
111 -0.166656 8 N s 109 -0.165069 8 N py
171 -0.164126 12 N s 17 0.163038 2 C s
169 0.158077 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544171D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240893 4 C s 51 0.216215 4 C s
77 -0.215591 6 C s 64 0.208606 5 C py
81 -0.183388 6 C s 171 -0.179083 12 N s
33 0.151073 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273907D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248188 1 C s 2 0.230958 1 C s
18 -0.195194 2 C px 94 -0.173199 7 C py
34 0.156351 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776256D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267676 11 O px 93 0.187956 7 C px
154 0.181018 11 O py 81 0.168632 6 C s
62 -0.158945 5 C s 6 0.157337 1 C s
221 0.152816 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431650D-01
MO Center= -2.5D-01, 7.4D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317792 12 N s 186 -0.267533 13 O s
201 -0.262105 14 O s 167 0.204351 12 N s
111 -0.185522 8 N s 19 -0.183596 2 C py
141 0.176401 10 O s 197 -0.162876 14 O s
182 -0.160326 13 O s 32 -0.157801 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230589D-01
MO Center= 3.0D-01, -6.1D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259012 10 O s 111 0.243379 8 N s
126 -0.234898 9 O s 186 -0.185868 13 O s
63 -0.178026 5 C px 153 0.160362 11 O px
49 -0.158461 4 C py 107 0.155076 8 N s
Vector 29 Occ=2.000000D+00 E=-5.026133D-01
MO Center= -8.6D-02, -2.3D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216458 8 N px 170 -0.180538 12 N pz
33 -0.174641 3 C px 125 -0.165783 9 O pz
48 0.163519 4 C px 110 -0.162447 8 N pz
126 0.160780 9 O s 64 0.159843 5 C py
Vector 30 Occ=2.000000D+00 E=-4.889905D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244897 12 N py 110 0.233764 8 N pz
201 0.197738 14 O s 108 -0.188175 8 N px
170 -0.168137 12 N pz 200 -0.156748 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831448D-01
MO Center= -1.7D-01, 1.7D+00, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320268 12 N pz 201 0.217077 14 O s
198 0.190457 14 O px 48 0.186233 4 C px
174 0.173735 12 N pz 185 0.165764 13 O pz
33 -0.154158 3 C px 169 -0.154749 12 N py
Vector 32 Occ=2.000000D+00 E=-4.754044D-01
MO Center= -3.8D-01, 9.5D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.231372 12 N pz 126 0.212882 9 O s
109 0.208352 8 N py 19 0.177944 2 C py
123 -0.172989 9 O px 186 -0.170182 13 O s
94 -0.169285 7 C py 183 0.161845 13 O px
49 -0.158924 4 C py 110 0.150544 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677468D-01
MO Center= 5.8D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315283 10 O s 110 -0.269994 8 N pz
139 -0.214512 10 O py 126 -0.192942 9 O s
123 0.181931 9 O px 137 0.157626 10 O s
138 0.154156 10 O px 79 0.151492 6 C py
109 0.150301 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646040D-01
MO Center= 3.7D-02, -6.1D-01, -1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193846 9 O s 108 0.186079 8 N px
168 0.185296 12 N px 186 0.184241 13 O s
141 -0.182392 10 O s 78 -0.168419 6 C px
81 -0.163303 6 C s 183 -0.157732 13 O px
219 -0.153262 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499410D-01
MO Center= -3.9D-01, 1.6D+00, 3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255848 12 N px 201 -0.236419 14 O s
186 0.227585 13 O s 199 -0.225111 14 O py
183 -0.215309 13 O px 21 0.164357 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374494D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241680 8 N px 78 0.225413 6 C px
93 -0.213539 7 C px 125 -0.192726 9 O pz
153 0.187652 11 O px 19 -0.165057 2 C py
140 -0.165272 10 O pz 64 -0.155672 5 C py
63 -0.153360 5 C px
Vector 37 Occ=2.000000D+00 E=-4.027006D-01
MO Center= 7.3D-01, 5.3D-02, -5.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258698 5 C pz 155 0.258124 11 O pz
5 0.186566 1 C pz 20 0.170960 2 C pz
159 0.167195 11 O pz 80 0.158488 6 C pz
50 0.155198 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923722D-01
MO Center= 9.9D-01, -1.2D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238559 6 C py 154 -0.210521 11 O py
4 0.191187 1 C py 49 0.185286 4 C py
64 -0.161563 5 C py 219 -0.161522 19 H s
153 0.158689 11 O px 217 0.157532 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820873D-01
MO Center= -3.3D-01, 9.3D-02, 6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331401 1 C pz 155 -0.279037 11 O pz
65 -0.214151 5 C pz 159 -0.187956 11 O pz
213 0.175090 16 H s 9 0.166489 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673175D-01
MO Center= -4.3D-01, -2.6D-03, 9.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345021 2 C px 3 0.323523 1 C px
78 -0.201702 6 C px 7 0.184118 1 C px
93 0.171256 7 C px 51 0.157389 4 C s
49 -0.150717 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530045D-01
MO Center= -1.2D+00, -1.1D-01, -9.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.352713 1 C py 215 -0.222421 17 H s
33 0.184436 3 C px 216 -0.184160 17 H s
8 0.171135 1 C py 48 -0.155945 4 C px
154 0.154477 11 O py 211 0.153747 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523784D-01
MO Center= 1.9D+00, -2.9D-02, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.332776 11 O py 64 -0.218497 5 C py
153 -0.218466 11 O px 79 0.204063 6 C py
158 0.204229 11 O py 49 0.194173 4 C py
156 -0.190763 11 O s 51 -0.186114 4 C s
157 -0.166192 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226377D-01
MO Center= 5.1D-01, -3.5D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349063 11 O pz 159 0.252931 11 O pz
95 -0.223605 7 C pz 35 -0.212192 3 C pz
5 0.199331 1 C pz 20 -0.170802 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851677D-01
MO Center= -2.7D-01, 4.0D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.260943 13 O pz 95 0.222076 7 C pz
35 -0.217675 3 C pz 50 -0.199121 4 C pz
200 -0.195740 14 O pz 80 0.189581 6 C pz
189 0.181308 13 O pz 123 0.174128 9 O px
183 0.172020 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837826D-01
MO Center= -4.8D-01, -1.8D+00, -7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.357310 10 O px 125 0.303286 9 O pz
140 -0.254000 10 O pz 142 0.241816 10 O px
129 0.215448 9 O pz 123 -0.206195 9 O px
144 -0.178644 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803890D-01
MO Center= -7.0D-01, 1.3D+00, -4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.348030 14 O pz 185 0.325761 13 O pz
204 -0.243332 14 O pz 198 -0.236792 14 O px
189 0.228288 13 O pz 123 -0.192813 9 O px
140 -0.183102 10 O pz 202 -0.159327 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700509D-01
MO Center= -8.1D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322799 9 O py 184 -0.300904 13 O py
199 -0.258553 14 O py 139 0.229936 10 O py
128 0.225644 9 O py 188 -0.208612 13 O py
203 -0.182242 14 O py 143 0.165515 10 O py
36 -0.163484 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600533D-01
MO Center= -6.4D-01, -2.0D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.293095 9 O py 139 0.286283 10 O py
199 0.272520 14 O py 184 0.210882 13 O py
128 0.209049 9 O py 143 0.205736 10 O py
198 -0.200409 14 O px 203 0.194077 14 O py
94 0.180008 7 C py 34 0.168612 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451226D-01
MO Center= -8.4D-01, 1.4D+00, 6.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.426839 13 O py 198 0.324103 14 O px
188 0.289282 13 O py 202 0.225292 14 O px
124 0.220216 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433560D-01
MO Center= -3.5D-01, -1.2D+00, -4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.308928 9 O py 138 -0.248230 10 O px
139 -0.217027 10 O py 128 0.209443 9 O py
140 -0.206555 10 O pz 184 -0.206355 13 O py
80 0.198272 6 C pz 142 -0.170396 10 O px
125 -0.160146 9 O pz 198 -0.158105 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302770D-01
MO Center= 9.6D-01, -2.3D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338459 11 O pz 20 0.295340 2 C pz
159 0.267264 11 O pz 65 -0.242761 5 C pz
50 -0.224125 4 C pz 24 0.207004 2 C pz
80 -0.186740 6 C pz 54 -0.176148 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303092D-01
MO Center= -1.9D-01, 7.6D-01, -9.3D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313474 12 N pz 185 -0.265518 13 O pz
200 -0.249756 14 O pz 54 -0.240290 4 C pz
80 0.239973 6 C pz 84 0.238518 6 C pz
174 0.236095 12 N pz 50 -0.227498 4 C pz
189 -0.219415 13 O pz 204 -0.210662 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217238D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300245 8 N pz 108 -0.262901 8 N px
114 0.253565 8 N pz 140 -0.237694 10 O pz
125 -0.231376 9 O pz 170 0.229673 12 N pz
20 -0.223153 2 C pz 24 -0.210277 2 C pz
123 0.204046 9 O px 144 -0.195262 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.617591D-02
MO Center= 3.0D-01, -3.8D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418444 7 C pz 95 0.394609 7 C pz
54 0.359891 4 C pz 50 0.282735 4 C pz
39 -0.213364 3 C pz 24 -0.203687 2 C pz
84 -0.202599 6 C pz 35 -0.191814 3 C pz
65 -0.191737 5 C pz 110 -0.191088 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.152832D-02
MO Center= 4.7D-01, 5.6D-01, 4.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375853 5 C pz 65 0.367315 5 C pz
39 -0.349140 3 C pz 35 -0.327629 3 C pz
84 -0.313923 6 C pz 24 0.301484 2 C pz
20 0.285277 2 C pz 170 0.265081 12 N pz
80 -0.242553 6 C pz 174 0.202542 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.316339D-03
MO Center= 3.5D+00, 1.1D+00, -6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285789 20 H s 156 -0.958376 11 O s
53 -0.576879 4 C py 218 0.489992 18 H s
158 -0.434905 11 O py 66 -0.354031 5 C s
154 -0.305666 11 O py 67 0.288147 5 C px
68 -0.250203 5 C py 38 0.188793 3 C py
Vector 57 Occ=0.000000D+00 E= 2.892494D-02
MO Center= 4.2D-01, 2.2D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809244 8 N s 171 0.792122 12 N s
218 0.641003 18 H s 96 -0.634842 7 C s
220 0.607375 19 H s 66 -0.559686 5 C s
36 -0.538483 3 C s 6 0.529954 1 C s
51 -0.321381 4 C s 156 0.322840 11 O s
Vector 58 Occ=0.000000D+00 E= 6.870986D-02
MO Center= 4.9D-01, 8.2D-02, 3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.584366 16 H s 69 0.452228 5 C pz
54 -0.429812 4 C pz 84 -0.426806 6 C pz
39 0.355074 3 C pz 65 0.356756 5 C pz
99 0.332441 7 C pz 9 -0.321594 1 C pz
218 0.313295 18 H s 80 -0.285083 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.341211D-02
MO Center= 7.7D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.963734 18 H s 212 0.865683 15 H s
6 -0.796021 1 C s 111 -0.689090 8 N s
171 0.547557 12 N s 220 -0.543242 19 H s
53 -0.502616 4 C py 51 -0.485224 4 C s
81 0.385076 6 C s 8 -0.369752 1 C py
Vector 60 Occ=0.000000D+00 E= 9.397927D-02
MO Center= 2.8D-01, -4.8D-01, 5.9D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336840 19 H s 6 -1.059491 1 C s
83 0.758375 6 C py 171 -0.705634 12 N s
38 0.647889 3 C py 216 0.573082 17 H s
218 0.549778 18 H s 82 -0.536808 6 C px
214 0.527574 16 H s 212 0.462334 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047117D-01
MO Center= -1.2D+00, 2.0D-01, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.570086 1 C s 212 -1.104746 15 H s
214 -1.001966 16 H s 111 -0.861558 8 N s
218 0.782704 18 H s 8 0.466894 1 C py
7 -0.405232 1 C px 171 -0.399381 12 N s
21 -0.391272 2 C s 53 -0.385356 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389352D-01
MO Center= -1.7D+00, -2.5D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.547301 17 H s 6 -0.928365 1 C s
96 0.912287 7 C s 8 0.892257 1 C py
171 0.889755 12 N s 36 -0.774647 3 C s
212 -0.536302 15 H s 51 0.452285 4 C s
220 -0.404173 19 H s 82 0.385434 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469119D-01
MO Center= -1.2D+00, 4.4D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.189226 16 H s 212 -1.113084 15 H s
9 -1.053449 1 C pz 51 -0.860113 4 C s
218 0.731788 18 H s 81 0.557070 6 C s
220 -0.534497 19 H s 96 -0.526807 7 C s
171 -0.447974 12 N s 24 0.382460 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488414D-01
MO Center= -1.0D-01, -6.4D-01, 7.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.160803 8 N s 220 -1.138489 19 H s
81 0.913532 6 C s 214 -0.878638 16 H s
51 -0.793617 4 C s 83 -0.750294 6 C py
218 0.695805 18 H s 9 0.673271 1 C pz
98 0.657205 7 C py 171 -0.615575 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679549D-01
MO Center= 8.0D-01, 4.3D-01, 6.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.379439 2 C px 67 1.234185 5 C px
7 1.048285 1 C px 6 0.940624 1 C s
218 0.936494 18 H s 53 -0.775972 4 C py
38 0.755305 3 C py 83 0.757391 6 C py
98 -0.721020 7 C py 222 -0.597081 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693816D-01
MO Center= -2.7D-03, 7.0D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.886541 2 C s 66 1.765213 5 C s
36 -0.950109 3 C s 96 -0.875341 7 C s
7 -0.854449 1 C px 81 -0.724774 6 C s
82 -0.674972 6 C px 52 -0.593491 4 C px
171 0.587494 12 N s 6 -0.559975 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027358D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.065845 8 N py 82 0.927912 6 C px
98 0.879872 7 C py 6 -0.838909 1 C s
141 0.744372 10 O s 111 -0.737575 8 N s
97 0.716775 7 C px 126 0.675771 9 O s
68 0.665243 5 C py 22 -0.647966 2 C px
Vector 68 Occ=0.000000D+00 E= 2.117892D-01
MO Center= -9.1D-01, 1.7D+00, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.943696 12 N s 173 0.909374 12 N py
186 -0.814408 13 O s 36 0.750084 3 C s
81 0.740985 6 C s 37 -0.679809 3 C px
6 0.676062 1 C s 201 -0.648071 14 O s
66 -0.615074 5 C s 51 0.582679 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317820D-01
MO Center= 2.0D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965699 5 C s 22 1.626108 2 C px
36 -1.601161 3 C s 6 1.549849 1 C s
7 1.262099 1 C px 83 -1.253628 6 C py
52 -1.218282 4 C px 37 -1.169835 3 C px
21 -1.053367 2 C s 67 -0.918165 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410586D-01
MO Center= 2.2D-01, -4.4D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.940216 7 C s 82 1.380396 6 C px
36 -1.065139 3 C s 97 1.010717 7 C px
81 -0.894806 6 C s 53 -0.797461 4 C py
218 0.787132 18 H s 51 0.756953 4 C s
66 -0.756237 5 C s 52 -0.724589 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620493D-01
MO Center= 1.5D-01, 7.7D-01, -7.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.580342 5 C s 96 -1.358787 7 C s
82 -0.932219 6 C px 38 -0.753576 3 C py
201 0.745986 14 O s 156 -0.673049 11 O s
172 -0.639587 12 N px 22 -0.631986 2 C px
98 0.626201 7 C py 173 -0.613622 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740766D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.856928 3 C s 52 1.075124 4 C px
96 -0.883936 7 C s 114 0.865995 8 N pz
126 0.863186 9 O s 23 -0.842936 2 C py
112 0.774594 8 N px 66 -0.714260 5 C s
141 -0.706399 10 O s 81 -0.656798 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401725D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.634232 6 C s 97 -1.724041 7 C px
51 -1.565590 4 C s 23 1.539266 2 C py
68 1.482192 5 C py 36 -1.220362 3 C s
37 1.045732 3 C px 83 0.825447 6 C py
113 -0.760987 8 N py 141 -0.735280 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717031D-01
MO Center= 4.3D-03, -5.6D-02, -6.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.948805 4 C s 22 3.015780 2 C px
81 2.998688 6 C s 96 -2.934180 7 C s
66 -2.913841 5 C s 67 2.860999 5 C px
37 -2.687544 3 C px 36 -2.659842 3 C s
83 2.483489 6 C py 98 -2.432264 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817347D-01
MO Center= -3.7D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.606154 2 C s 38 2.950681 3 C py
22 2.641720 2 C px 66 -1.985184 5 C s
98 -1.863919 7 C py 37 1.819791 3 C px
52 1.567242 4 C px 23 1.529858 2 C py
53 -1.378583 4 C py 172 -1.367628 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869593D-01
MO Center= 5.6D-01, 1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.057464 7 C px 23 2.936876 2 C py
82 -2.922547 6 C px 68 -2.433375 5 C py
52 2.047207 4 C px 53 -1.762521 4 C py
37 1.647100 3 C px 98 1.373252 7 C py
38 1.286045 3 C py 83 -1.160513 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374641D-01
MO Center= 3.1D-01, -6.6D-02, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.432141 2 C py 20 0.424945 2 C pz
37 -0.425560 3 C px 95 0.426751 7 C pz
50 0.415209 4 C pz 80 0.378383 6 C pz
35 0.366399 3 C pz 99 -0.365395 7 C pz
97 0.341526 7 C px 65 0.333200 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.469999D-01
MO Center= -7.6D-01, 2.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.258708 7 C s 36 1.193712 3 C s
38 1.037682 3 C py 173 0.963735 12 N py
37 -0.884375 3 C px 113 0.860741 8 N py
97 0.799020 7 C px 98 0.791205 7 C py
8 0.608551 1 C py 23 -0.562804 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489883D-01
MO Center= 3.0D-01, -5.8D-02, -3.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.148336 2 C s 96 0.783225 7 C s
98 -0.776788 7 C py 22 0.718122 2 C px
66 0.580881 5 C s 113 -0.557590 8 N py
36 0.524601 3 C s 92 -0.524725 7 C s
38 0.518649 3 C py 32 -0.461455 3 C s
Vector 80 Occ=0.000000D+00 E= 4.752952D-01
MO Center= 8.8D-01, -2.2D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.300581 5 C px 81 1.546498 6 C s
51 1.500802 4 C s 36 -1.401618 3 C s
156 -1.135916 11 O s 96 -1.071326 7 C s
53 -0.969494 4 C py 83 0.928388 6 C py
82 -0.841648 6 C px 21 0.621710 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850657D-01
MO Center= -2.6D-01, -2.1D-01, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960106 5 C px 9 0.846245 1 C pz
96 -0.737530 7 C s 51 0.652117 4 C s
53 -0.654707 4 C py 38 0.619576 3 C py
81 0.588070 6 C s 82 -0.467171 6 C px
98 0.455819 7 C py 156 -0.449400 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954709D-01
MO Center= 2.4D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857663 7 C py 52 0.625070 4 C px
21 -0.522296 2 C s 7 0.495028 1 C px
96 0.496782 7 C s 38 -0.482849 3 C py
37 0.447200 3 C px 113 0.440334 8 N py
36 0.428893 3 C s 66 0.410636 5 C s
Vector 83 Occ=0.000000D+00 E= 5.111565D-01
MO Center= 5.3D-01, 6.2D-03, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611276 6 C pz 80 0.558516 6 C pz
51 -0.488672 4 C s 54 0.417677 4 C pz
52 0.386518 4 C px 81 -0.376026 6 C s
35 -0.372764 3 C pz 82 0.372344 6 C px
50 -0.367343 4 C pz 173 -0.356523 12 N py
center of mass
--------------
x = 0.03066002 y = -0.00981006 z = -0.06198329
moments of inertia (a.u.)
------------------
3188.555666183487 29.727304676580 8.720010271519
29.727304676580 1914.836933084487 -78.072963363720
8.720010271519 -78.072963363720 4904.246177137273
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222543 -0.697582 -0.697582 2.617707
1 0 1 0 0.482482 0.336951 0.336951 -0.191420
1 0 0 1 0.035895 3.066754 3.066754 -6.097614
2 2 0 0 -52.149149 -518.462178 -518.462178 984.775208
2 1 1 0 4.655445 6.278974 6.278974 -7.902502
2 1 0 1 -0.598853 2.808494 2.808494 -6.215840
2 0 2 0 -71.494859 -818.673977 -818.673977 1565.853096
2 0 1 1 0.161802 -19.400791 -19.400791 38.963384
2 0 0 2 -58.777659 -55.880094 -55.880094 52.982528
Line search:
step= 1.00 grad=-8.8D-07 hess= 5.4D-07 energy= -754.983724 mode=accept
new step= 1.00 predicted energy= -754.983724
--------
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 C 6.0000 -2.29716210 -0.07182206 0.05134680
2 C 6.0000 -0.78955987 -0.02330173 -0.01646367
3 C 6.0000 -0.03929698 1.17843038 0.00677441
4 C 6.0000 1.35955668 1.23564801 -0.03691301
5 C 6.0000 2.10340120 0.05019586 -0.05204587
6 C 6.0000 1.42084634 -1.17476131 -0.04849389
7 C 6.0000 0.02408729 -1.18327088 -0.06594645
8 N 7.0000 -0.56718705 -2.54765969 -0.14197876
9 O 8.0000 -1.50626543 -2.73086147 -0.92996369
10 O 8.0000 -0.04260845 -3.42071433 0.56307104
11 O 8.0000 3.46511390 0.01395906 -0.06925132
12 N 7.0000 -0.70598536 2.50612396 0.07351283
13 O 8.0000 -1.84392071 2.56808500 0.56029753
14 O 8.0000 -0.06530410 3.48084244 -0.35167747
15 H 1.0000 -2.74972638 0.63250977 -0.66420062
16 H 1.0000 -2.64447369 0.24100045 1.04905829
17 H 1.0000 -2.66832027 -1.07808846 -0.17158359
18 H 1.0000 1.83575430 2.21990896 -0.05732356
19 H 1.0000 1.97339100 -2.11630286 -0.04492356
20 H 1.0000 3.80345576 0.93323181 -0.06784251
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2688405777
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6177067463 -0.1914198861 -6.0976135890
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 238.7
Time prior to 1st pass: 238.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837237958 -1.64D+03 7.35D-06 2.56D-07 239.6
d= 0,ls=0.0,diis 2 -754.9837232373 5.59D-07 6.12D-06 5.59D-06 240.6
Total DFT energy = -754.983723237253
One electron energy = -2792.049837145266
Coulomb energy = 1245.666524950988
Exchange-Corr. energy = -95.869251620650
Nuclear repulsion energy = 887.268840577674
Numeric. integr. density = 102.000015833671
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912470D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136158D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351054 8 N s 111 0.243407 8 N s
122 0.232347 9 O s 137 0.233075 10 O s
126 0.194123 9 O s 141 0.189907 10 O s
106 -0.163743 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134534D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351244 12 N s 171 0.240367 12 N s
182 0.233895 13 O s 197 0.231096 14 O s
186 0.195539 13 O s 201 0.188861 14 O s
166 -0.163546 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009107D+00
MO Center= 3.2D+00, 1.6D-01, -6.5D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469201 11 O s 152 0.437374 11 O s
151 -0.201079 11 O s 62 0.158965 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743964D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316444 9 O s 137 -0.314593 10 O s
126 0.300721 9 O s 141 -0.297556 10 O s
110 -0.218759 8 N pz 108 -0.216641 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720965D-01
MO Center= -8.5D-01, 2.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314204 13 O s 197 -0.314294 14 O s
201 -0.308950 14 O s 186 0.306838 13 O s
168 -0.262883 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357378D-01
MO Center= 2.9D-01, 3.6D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202519 7 C s 32 0.201452 3 C s
17 0.194149 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659607D-01
MO Center= 6.9D-02, 2.0D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226178 3 C s 92 -0.222673 7 C s
109 -0.168446 8 N py 169 -0.168753 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392193D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225303 5 C s 17 -0.195008 2 C s
77 0.160409 6 C s 47 0.158850 4 C s
66 0.156014 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863427D-01
MO Center= -7.9D-01, -5.4D-02, -8.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206416 1 C s 6 0.201257 1 C s
111 -0.166666 8 N s 109 -0.165069 8 N py
171 -0.164103 12 N s 17 0.163003 2 C s
169 0.158073 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544162D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240891 4 C s 51 0.216216 4 C s
77 -0.215589 6 C s 64 0.208612 5 C py
81 -0.183383 6 C s 171 -0.179088 12 N s
33 0.151072 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273973D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248184 1 C s 2 0.230953 1 C s
18 -0.195196 2 C px 94 -0.173212 7 C py
34 0.156373 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776273D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267683 11 O px 93 0.187957 7 C px
154 0.181019 11 O py 81 0.168627 6 C s
62 -0.158957 5 C s 6 0.157319 1 C s
221 0.152820 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431632D-01
MO Center= -2.5D-01, 7.4D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317769 12 N s 186 -0.267514 13 O s
201 -0.262043 14 O s 167 0.204337 12 N s
111 -0.185569 8 N s 19 -0.183622 2 C py
141 0.176464 10 O s 197 -0.162843 14 O s
182 -0.160317 13 O s 32 -0.157800 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230601D-01
MO Center= 3.0D-01, -6.1D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259012 10 O s 111 0.243343 8 N s
126 -0.234850 9 O s 186 -0.185918 13 O s
63 -0.178038 5 C px 153 0.160363 11 O px
49 -0.158471 4 C py 107 0.155054 8 N s
154 0.150015 11 O py
Vector 29 Occ=2.000000D+00 E=-5.026112D-01
MO Center= -8.6D-02, -2.3D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216505 8 N px 170 -0.180423 12 N pz
33 -0.174642 3 C px 125 -0.165794 9 O pz
48 0.163519 4 C px 110 -0.162540 8 N pz
126 0.160745 9 O s 64 0.159855 5 C py
Vector 30 Occ=2.000000D+00 E=-4.889843D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244883 12 N py 110 0.233744 8 N pz
201 0.197753 14 O s 108 -0.188086 8 N px
170 -0.168206 12 N pz 200 -0.156758 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831358D-01
MO Center= -1.7D-01, 1.7D+00, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320108 12 N pz 201 0.217000 14 O s
198 0.190454 14 O px 48 0.186259 4 C px
174 0.173651 12 N pz 185 0.165779 13 O pz
33 -0.154131 3 C px 169 -0.154784 12 N py
Vector 32 Occ=2.000000D+00 E=-4.754016D-01
MO Center= -3.8D-01, 9.7D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.231614 12 N pz 126 0.212835 9 O s
109 0.208262 8 N py 19 0.177931 2 C py
123 -0.172931 9 O px 186 -0.170172 13 O s
94 -0.169239 7 C py 183 0.161890 13 O px
49 -0.158892 4 C py 110 0.150486 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677507D-01
MO Center= 5.7D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315388 10 O s 110 -0.270061 8 N pz
139 -0.214632 10 O py 126 -0.193154 9 O s
123 0.182048 9 O px 137 0.157672 10 O s
138 0.154173 10 O px 79 0.151397 6 C py
109 0.150348 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646046D-01
MO Center= 3.7D-02, -6.1D-01, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193693 9 O s 108 0.186066 8 N px
168 0.185321 12 N px 186 0.184262 13 O s
141 -0.182103 10 O s 78 -0.168415 6 C px
81 -0.163390 6 C s 183 -0.157740 13 O px
219 -0.153349 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499353D-01
MO Center= -3.9D-01, 1.6D+00, 3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255904 12 N px 201 -0.236538 14 O s
186 0.227628 13 O s 199 -0.225167 14 O py
183 -0.215352 13 O px 21 0.164325 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374519D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241679 8 N px 78 0.225382 6 C px
93 -0.213519 7 C px 125 -0.192724 9 O pz
153 0.187644 11 O px 19 -0.165063 2 C py
140 -0.165269 10 O pz 64 -0.155675 5 C py
63 -0.153361 5 C px
Vector 37 Occ=2.000000D+00 E=-4.027042D-01
MO Center= 7.3D-01, 5.3D-02, -5.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258669 5 C pz 155 0.258074 11 O pz
5 0.186623 1 C pz 20 0.170985 2 C pz
159 0.167162 11 O pz 80 0.158475 6 C pz
50 0.155183 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923749D-01
MO Center= 9.9D-01, -1.2D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238554 6 C py 154 -0.210501 11 O py
4 0.191225 1 C py 49 0.185288 4 C py
64 -0.161568 5 C py 219 -0.161521 19 H s
153 0.158669 11 O px 217 0.157521 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820939D-01
MO Center= -3.3D-01, 9.3D-02, 6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331389 1 C pz 155 -0.279054 11 O pz
65 -0.214195 5 C pz 159 -0.187966 11 O pz
213 0.175084 16 H s 9 0.166486 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673247D-01
MO Center= -4.3D-01, -2.6D-03, 9.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345032 2 C px 3 0.323532 1 C px
78 -0.201717 6 C px 7 0.184126 1 C px
93 0.171273 7 C px 51 0.157351 4 C s
49 -0.150709 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530133D-01
MO Center= -1.2D+00, -1.2D-01, -9.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.352983 1 C py 215 -0.222503 17 H s
33 0.184268 3 C px 216 -0.184201 17 H s
8 0.171296 1 C py 48 -0.155490 4 C px
154 0.153423 11 O py 211 0.153998 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523799D-01
MO Center= 1.9D+00, -2.9D-02, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.333303 11 O py 64 -0.218544 5 C py
153 -0.218804 11 O px 79 0.203935 6 C py
158 0.204551 11 O py 49 0.194056 4 C py
156 -0.191039 11 O s 51 -0.186216 4 C s
157 -0.166442 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226406D-01
MO Center= 5.1D-01, -3.5D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349065 11 O pz 159 0.252933 11 O pz
95 -0.223614 7 C pz 35 -0.212189 3 C pz
5 0.199319 1 C pz 20 -0.170827 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851666D-01
MO Center= -2.7D-01, 4.0D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.260600 13 O pz 95 0.222228 7 C pz
35 -0.217874 3 C pz 50 -0.199291 4 C pz
200 -0.195300 14 O pz 80 0.189710 6 C pz
189 0.181066 13 O pz 123 0.174121 9 O px
183 0.171900 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837858D-01
MO Center= -4.8D-01, -1.8D+00, -7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.357384 10 O px 125 0.303633 9 O pz
140 -0.254480 10 O pz 142 0.241862 10 O px
129 0.215684 9 O pz 123 -0.206708 9 O px
144 -0.178982 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803807D-01
MO Center= -7.0D-01, 1.3D+00, -4.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.348451 14 O pz 185 0.326196 13 O pz
204 -0.243625 14 O pz 198 -0.237031 14 O px
189 0.228597 13 O pz 123 -0.192277 9 O px
140 -0.182530 10 O pz 202 -0.159492 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700468D-01
MO Center= -8.1D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322956 9 O py 184 -0.300864 13 O py
199 -0.258325 14 O py 139 0.230187 10 O py
128 0.225760 9 O py 188 -0.208579 13 O py
203 -0.182085 14 O py 143 0.165692 10 O py
36 -0.163389 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600499D-01
MO Center= -6.4D-01, -1.9D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292762 9 O py 139 0.286152 10 O py
199 0.272663 14 O py 184 0.211330 13 O py
128 0.208819 9 O py 143 0.205639 10 O py
198 -0.200394 14 O px 203 0.194184 14 O py
94 0.179920 7 C py 34 0.168713 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451176D-01
MO Center= -8.4D-01, 1.4D+00, 6.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.425972 13 O py 198 0.323665 14 O px
188 0.288685 13 O py 202 0.225001 14 O px
124 0.221301 9 O py 128 0.150156 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433580D-01
MO Center= -3.5D-01, -1.2D+00, -4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.308301 9 O py 138 -0.247654 10 O px
139 -0.216503 10 O py 128 0.209025 9 O py
184 -0.207747 13 O py 140 -0.206094 10 O pz
80 0.198073 6 C pz 142 -0.169992 10 O px
125 -0.159929 9 O pz 198 -0.159325 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302804D-01
MO Center= 9.6D-01, -2.3D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338471 11 O pz 20 0.295345 2 C pz
159 0.267275 11 O pz 65 -0.242754 5 C pz
50 -0.224114 4 C pz 24 0.207008 2 C pz
80 -0.186755 6 C pz 54 -0.176136 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303035D-01
MO Center= -1.9D-01, 7.6D-01, -1.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313305 12 N pz 185 -0.265371 13 O pz
200 -0.249646 14 O pz 54 -0.240325 4 C pz
80 0.239995 6 C pz 84 0.238543 6 C pz
174 0.235961 12 N pz 50 -0.227530 4 C pz
189 -0.219291 13 O pz 204 -0.210572 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217230D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300144 8 N pz 108 -0.262811 8 N px
114 0.253488 8 N pz 140 -0.237598 10 O pz
125 -0.231302 9 O pz 170 0.229853 12 N pz
20 -0.223207 2 C pz 24 -0.210330 2 C pz
123 0.203973 9 O px 144 -0.195185 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.617673D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418452 7 C pz 95 0.394627 7 C pz
54 0.359895 4 C pz 50 0.282743 4 C pz
39 -0.213114 3 C pz 24 -0.203899 2 C pz
84 -0.202383 6 C pz 35 -0.191581 3 C pz
65 -0.191987 5 C pz 110 -0.191106 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.152843D-02
MO Center= 4.7D-01, 5.6D-01, 4.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375719 5 C pz 65 0.367184 5 C pz
39 -0.349272 3 C pz 35 -0.327749 3 C pz
84 -0.314051 6 C pz 24 0.301319 2 C pz
20 0.285133 2 C pz 170 0.265217 12 N pz
80 -0.242649 6 C pz 174 0.202663 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.316759D-03
MO Center= 3.5D+00, 1.1D+00, -6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285792 20 H s 156 -0.958383 11 O s
53 -0.576864 4 C py 218 0.489968 18 H s
158 -0.434909 11 O py 66 -0.354018 5 C s
154 -0.305667 11 O py 67 0.288150 5 C px
68 -0.250199 5 C py 38 0.188787 3 C py
Vector 57 Occ=0.000000D+00 E= 2.892649D-02
MO Center= 4.2D-01, 2.1D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809275 8 N s 171 0.792050 12 N s
218 0.640985 18 H s 96 -0.634853 7 C s
220 0.607435 19 H s 66 -0.559703 5 C s
36 -0.538449 3 C s 6 0.530012 1 C s
51 -0.321368 4 C s 156 0.322820 11 O s
Vector 58 Occ=0.000000D+00 E= 6.870738D-02
MO Center= 4.9D-01, 8.2D-02, 3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.584396 16 H s 69 0.452229 5 C pz
54 -0.429816 4 C pz 84 -0.426812 6 C pz
39 0.355080 3 C pz 65 0.356759 5 C pz
99 0.332448 7 C pz 9 -0.321619 1 C pz
218 0.313247 18 H s 80 -0.285086 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.341208D-02
MO Center= 7.7D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.963755 18 H s 212 0.865762 15 H s
6 -0.796121 1 C s 111 -0.689012 8 N s
171 0.547532 12 N s 220 -0.543183 19 H s
53 -0.502628 4 C py 51 -0.485260 4 C s
81 0.385076 6 C s 8 -0.369806 1 C py
Vector 60 Occ=0.000000D+00 E= 9.397749D-02
MO Center= 2.8D-01, -4.8D-01, 6.2D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336837 19 H s 6 -1.059804 1 C s
83 0.758372 6 C py 171 -0.705511 12 N s
38 0.647832 3 C py 216 0.573260 17 H s
218 0.549513 18 H s 82 -0.536775 6 C px
214 0.527722 16 H s 212 0.462411 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047091D-01
MO Center= -1.2D+00, 2.0D-01, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.569848 1 C s 212 -1.104588 15 H s
214 -1.001910 16 H s 111 -0.861612 8 N s
218 0.782773 18 H s 8 0.466856 1 C py
7 -0.405227 1 C px 171 -0.399388 12 N s
21 -0.391199 2 C s 53 -0.385416 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389297D-01
MO Center= -1.7D+00, -2.5D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.547501 17 H s 6 -0.928412 1 C s
96 0.911959 7 C s 8 0.892408 1 C py
171 0.889447 12 N s 36 -0.774315 3 C s
212 -0.536423 15 H s 51 0.451695 4 C s
220 -0.404900 19 H s 82 0.385549 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469078D-01
MO Center= -1.2D+00, 4.4D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.190484 16 H s 212 -1.113518 15 H s
9 -1.054442 1 C pz 51 -0.859012 4 C s
218 0.730755 18 H s 81 0.555703 6 C s
220 -0.532698 19 H s 96 -0.526151 7 C s
171 -0.447284 12 N s 24 0.382816 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488399D-01
MO Center= -9.6D-02, -6.4D-01, 7.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.161388 8 N s 220 -1.139013 19 H s
81 0.914396 6 C s 214 -0.876910 16 H s
51 -0.795133 4 C s 83 -0.750592 6 C py
218 0.697039 18 H s 9 0.671724 1 C pz
98 0.657409 7 C py 171 -0.616587 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679527D-01
MO Center= 7.9D-01, 4.3D-01, 6.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.380219 2 C px 67 1.233795 5 C px
7 1.050743 1 C px 6 0.942249 1 C s
218 0.935935 18 H s 53 -0.776669 4 C py
38 0.755018 3 C py 83 0.757917 6 C py
98 -0.720266 7 C py 222 -0.597046 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693789D-01
MO Center= 2.9D-03, 7.1D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.885474 2 C s 66 1.765275 5 C s
36 -0.950548 3 C s 96 -0.875148 7 C s
7 -0.851479 1 C px 81 -0.723820 6 C s
82 -0.675080 6 C px 52 -0.594354 4 C px
171 0.587494 12 N s 6 -0.557393 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027350D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.065871 8 N py 82 0.927968 6 C px
98 0.879868 7 C py 6 -0.839173 1 C s
141 0.744386 10 O s 111 -0.737681 8 N s
97 0.716869 7 C px 126 0.675837 9 O s
68 0.665215 5 C py 22 -0.647985 2 C px
Vector 68 Occ=0.000000D+00 E= 2.117973D-01
MO Center= -9.1D-01, 1.7D+00, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.943856 12 N s 173 0.909482 12 N py
186 -0.814494 13 O s 36 0.749895 3 C s
81 0.741015 6 C s 37 -0.679803 3 C px
6 0.675585 1 C s 201 -0.648181 14 O s
66 -0.615233 5 C s 51 0.582514 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317781D-01
MO Center= 2.0D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965638 5 C s 22 1.626075 2 C px
36 -1.601121 3 C s 6 1.549827 1 C s
7 1.262054 1 C px 83 -1.253629 6 C py
52 -1.218252 4 C px 37 -1.169815 3 C px
21 -1.053310 2 C s 67 -0.918214 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410567D-01
MO Center= 2.2D-01, -4.4D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.940555 7 C s 82 1.380524 6 C px
36 -1.065281 3 C s 97 1.010664 7 C px
81 -0.894858 6 C s 53 -0.797508 4 C py
218 0.787139 18 H s 51 0.756925 4 C s
66 -0.756459 5 C s 52 -0.724511 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620548D-01
MO Center= 1.5D-01, 7.7D-01, -7.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.580309 5 C s 96 -1.358352 7 C s
82 -0.931963 6 C px 38 -0.753583 3 C py
201 0.746092 14 O s 156 -0.673072 11 O s
172 -0.639595 12 N px 22 -0.632115 2 C px
98 0.626377 7 C py 173 -0.613695 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740767D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.856909 3 C s 52 1.075013 4 C px
96 -0.883928 7 C s 114 0.865995 8 N pz
126 0.863223 9 O s 23 -0.842976 2 C py
112 0.774607 8 N px 66 -0.714261 5 C s
141 -0.706347 10 O s 81 -0.656824 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401717D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.634201 6 C s 97 -1.724123 7 C px
51 -1.565542 4 C s 23 1.539281 2 C py
68 1.482084 5 C py 36 -1.220299 3 C s
37 1.045742 3 C px 83 0.825348 6 C py
113 -0.760957 8 N py 141 -0.735303 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717003D-01
MO Center= 4.2D-03, -5.6D-02, -6.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.948570 4 C s 22 3.016404 2 C px
81 2.998746 6 C s 96 -2.934288 7 C s
66 -2.914270 5 C s 67 2.860993 5 C px
37 -2.687100 3 C px 36 -2.660132 3 C s
83 2.483639 6 C py 98 -2.432740 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817345D-01
MO Center= -3.6D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.605451 2 C s 38 2.950787 3 C py
22 2.640911 2 C px 66 -1.984587 5 C s
98 -1.862720 7 C py 37 1.821192 3 C px
52 1.568622 4 C px 23 1.531424 2 C py
53 -1.378828 4 C py 172 -1.367850 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869589D-01
MO Center= 5.6D-01, 1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.057238 7 C px 23 2.936120 2 C py
82 -2.922349 6 C px 68 -2.433128 5 C py
52 2.046487 4 C px 53 -1.761993 4 C py
37 1.646201 3 C px 98 1.373981 7 C py
38 1.284844 3 C py 83 -1.160699 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374609D-01
MO Center= 3.1D-01, -6.6D-02, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.432149 2 C py 20 0.424960 2 C pz
37 -0.425601 3 C px 95 0.426756 7 C pz
50 0.415182 4 C pz 80 0.378366 6 C pz
35 0.366377 3 C pz 99 -0.365397 7 C pz
97 0.341527 7 C px 65 0.333191 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470004D-01
MO Center= -7.6D-01, 2.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.259628 7 C s 36 1.192875 3 C s
38 1.037143 3 C py 173 0.963227 12 N py
37 -0.884444 3 C px 113 0.861235 8 N py
97 0.798867 7 C px 98 0.791723 7 C py
8 0.608658 1 C py 23 -0.562760 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489854D-01
MO Center= 3.0D-01, -5.7D-02, -3.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.148610 2 C s 96 0.781947 7 C s
98 -0.776071 7 C py 22 0.718398 2 C px
66 0.580799 5 C s 113 -0.556727 8 N py
36 0.525704 3 C s 92 -0.524436 7 C s
38 0.519701 3 C py 32 -0.461833 3 C s
Vector 80 Occ=0.000000D+00 E= 4.752925D-01
MO Center= 8.8D-01, -2.2D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.300647 5 C px 81 1.546650 6 C s
51 1.500852 4 C s 36 -1.401768 3 C s
156 -1.135937 11 O s 96 -1.071283 7 C s
53 -0.969546 4 C py 83 0.928445 6 C py
82 -0.841768 6 C px 21 0.621798 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850601D-01
MO Center= -2.6D-01, -2.1D-01, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.959988 5 C px 9 0.846295 1 C pz
96 -0.737523 7 C s 51 0.652066 4 C s
53 -0.654638 4 C py 38 0.619603 3 C py
81 0.587964 6 C s 82 -0.467079 6 C px
98 0.455791 7 C py 156 -0.449341 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954693D-01
MO Center= 2.4D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857876 7 C py 52 0.625196 4 C px
21 -0.522423 2 C s 7 0.495018 1 C px
96 0.496719 7 C s 38 -0.482908 3 C py
37 0.447375 3 C px 113 0.440444 8 N py
36 0.428840 3 C s 66 0.410673 5 C s
Vector 83 Occ=0.000000D+00 E= 5.111569D-01
MO Center= 5.3D-01, 6.1D-03, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611339 6 C pz 80 0.558559 6 C pz
51 -0.488580 4 C s 54 0.417738 4 C pz
52 0.386523 4 C px 81 -0.375950 6 C s
35 -0.372767 3 C pz 82 0.372185 6 C px
50 -0.367403 4 C pz 173 -0.356471 12 N py
center of mass
--------------
x = 0.03066002 y = -0.00981006 z = -0.06198329
moments of inertia (a.u.)
------------------
3188.555666183487 29.727304676580 8.720010271519
29.727304676580 1914.836933084487 -78.072963363720
8.720010271519 -78.072963363720 4904.246177137273
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222784 -0.697461 -0.697461 2.617707
1 0 1 0 0.483167 0.337293 0.337293 -0.191420
1 0 0 1 0.035409 3.066511 3.066511 -6.097614
2 2 0 0 -52.149991 -518.462599 -518.462599 984.775208
2 1 1 0 4.657948 6.280225 6.280225 -7.902502
2 1 0 1 -0.597724 2.809058 2.809058 -6.215840
2 0 2 0 -71.492859 -818.672978 -818.672978 1565.853096
2 0 1 1 0.162255 -19.400564 -19.400564 38.963384
2 0 0 2 -58.777480 -55.880004 -55.880004 52.982528
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341007 -0.135724 0.097031 0.000001 -0.000018 0.000068
2 C -1.492052 -0.044034 -0.031112 0.000016 -0.000060 -0.000030
3 C -0.074261 2.226911 0.012802 -0.000007 0.000029 0.000074
4 C 2.569190 2.335036 -0.069755 0.000012 -0.000004 -0.000035
5 C 3.974852 0.094856 -0.098352 -0.000034 0.000013 -0.000077
6 C 2.685010 -2.219977 -0.091640 0.000018 -0.000007 0.000232
7 C 0.045518 -2.236058 -0.124621 0.000012 0.000080 -0.000088
8 N -1.071828 -4.814379 -0.268301 -0.000024 -0.000011 -0.000002
9 O -2.846429 -5.160580 -1.757377 -0.000026 -0.000000 -0.000037
10 O -0.080518 -6.464213 1.064050 0.000031 -0.000028 0.000039
11 O 6.548116 0.026379 -0.130866 0.000012 -0.000009 -0.000002
12 N -1.334119 4.735888 0.138919 0.000028 -0.000009 -0.000050
13 O -3.484505 4.852977 1.058809 0.000010 -0.000010 0.000026
14 O -0.123407 6.577838 -0.664574 -0.000022 -0.000009 -0.000024
15 H -5.196229 1.195270 -1.255157 -0.000009 0.000015 0.000012
16 H -4.997331 0.455425 1.982433 0.000006 -0.000013 0.000013
17 H -5.042394 -2.037292 -0.324246 -0.000005 0.000022 -0.000067
18 H 3.469073 4.195020 -0.108326 -0.000008 0.000004 -0.000002
19 H 3.729168 -3.999233 -0.084893 -0.000016 -0.000002 -0.000074
20 H 7.187489 1.763552 -0.128204 0.000004 0.000018 0.000025
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -754.98372324 1.1D-08 0.00005 0.00001 0.00107 0.00354 250.5
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 1.50991 0.00001
2 Stretch 1 15 1.10132 0.00001
3 Stretch 1 16 1.10178 0.00001
4 Stretch 1 17 1.09546 -0.00001
5 Stretch 2 3 1.41690 0.00001
6 Stretch 2 7 1.41774 -0.00004
7 Stretch 3 4 1.40070 -0.00001
8 Stretch 3 12 1.48718 -0.00004
9 Stretch 4 5 1.39958 -0.00002
10 Stretch 4 18 1.09360 0.00000
11 Stretch 5 6 1.40229 0.00001
12 Stretch 5 11 1.36230 0.00002
13 Stretch 6 7 1.39689 0.00000
14 Stretch 6 19 1.09170 -0.00001
15 Stretch 7 8 1.48894 0.00004
16 Stretch 8 9 1.23950 0.00004
17 Stretch 8 10 1.23875 0.00005
18 Stretch 11 20 0.97956 0.00002
19 Stretch 12 13 1.23923 -0.00000
20 Stretch 12 14 1.24151 -0.00001
21 Bend 1 2 3 123.72600 -0.00001
22 Bend 1 2 7 123.25063 0.00001
23 Bend 2 1 15 111.13530 0.00000
24 Bend 2 1 16 110.26071 -0.00000
25 Bend 2 1 17 111.01899 0.00000
26 Bend 2 3 4 124.25980 0.00001
27 Bend 2 3 12 121.36917 -0.00001
28 Bend 2 7 6 124.64061 0.00000
29 Bend 2 7 8 121.57520 -0.00000
30 Bend 3 2 7 112.99298 0.00000
31 Bend 3 4 5 119.76947 -0.00001
32 Bend 3 4 18 118.17812 -0.00000
33 Bend 3 12 13 118.28857 -0.00001
34 Bend 3 12 14 117.01379 0.00001
35 Bend 4 3 12 114.37013 0.00000
36 Bend 4 5 6 118.76206 -0.00000
37 Bend 4 5 11 123.63582 -0.00000
38 Bend 5 4 18 122.05239 0.00001
39 Bend 5 6 7 119.47121 -0.00000
40 Bend 5 6 19 120.46681 0.00001
41 Bend 5 11 20 108.67932 -0.00000
42 Bend 6 5 11 117.60210 0.00001
43 Bend 6 7 8 113.78418 0.00000
44 Bend 7 6 19 120.05746 -0.00001
45 Bend 7 8 9 117.95420 -0.00000
46 Bend 7 8 10 116.65391 -0.00001
47 Bend 9 8 10 125.34509 0.00001
48 Bend 13 12 14 124.69056 0.00000
49 Bend 15 1 16 106.09519 -0.00000
50 Bend 15 1 17 108.42205 -0.00001
51 Bend 16 1 17 109.77254 0.00001
52 Torsion 1 2 3 4 179.07943 0.00000
53 Torsion 1 2 3 12 -1.28476 -0.00001
54 Torsion 1 2 7 6 -175.97918 0.00002
55 Torsion 1 2 7 8 3.97419 0.00000
56 Torsion 2 3 4 5 -2.66460 -0.00001
57 Torsion 2 3 4 18 177.38810 -0.00001
58 Torsion 2 3 12 13 24.51624 0.00002
59 Torsion 2 3 12 14 -156.40638 0.00002
60 Torsion 2 7 6 5 -3.49800 -0.00003
61 Torsion 2 7 6 19 177.27106 0.00001
62 Torsion 2 7 8 9 44.45826 0.00001
63 Torsion 2 7 8 10 -137.89557 0.00001
64 Torsion 3 2 1 15 48.46684 -0.00002
65 Torsion 3 2 1 16 -68.88988 -0.00001
66 Torsion 3 2 1 17 169.23031 -0.00003
67 Torsion 3 2 7 6 2.08134 0.00002
68 Torsion 3 2 7 8 -177.96530 0.00000
69 Torsion 3 4 5 6 1.19908 0.00000
70 Torsion 3 4 5 11 -178.75230 0.00001
71 Torsion 4 3 2 7 1.02959 0.00000
72 Torsion 4 3 12 13 -155.81420 0.00001
73 Torsion 4 3 12 14 23.26318 0.00001
74 Torsion 4 5 6 7 1.69067 0.00001
75 Torsion 4 5 6 19 -179.08159 -0.00002
76 Torsion 4 5 11 20 0.06898 0.00001
77 Torsion 5 4 3 12 177.67677 0.00000
78 Torsion 5 6 7 8 176.54542 -0.00001
79 Torsion 6 5 4 18 -178.85573 -0.00000
80 Torsion 6 5 11 20 -179.88293 0.00001
81 Torsion 6 7 8 9 -135.58367 -0.00000
82 Torsion 6 7 8 10 42.06250 -0.00000
83 Torsion 7 2 1 15 -133.67993 -0.00001
84 Torsion 7 2 1 16 108.96335 -0.00001
85 Torsion 7 2 1 17 -12.91646 -0.00003
86 Torsion 7 2 3 12 -179.33460 -0.00001
87 Torsion 7 6 5 11 -178.35500 0.00001
88 Torsion 8 7 6 19 -2.68552 0.00002
89 Torsion 11 5 4 18 1.19288 0.00000
90 Torsion 11 5 6 19 0.87273 -0.00003
91 Torsion 12 3 4 18 -2.27052 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 243.4
Time prior to 1st pass: 243.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837227875 -1.64D+03 2.07D-05 6.03D-06 244.3
d= 0,ls=0.0,diis 2 -754.9837242339 -1.45D-06 5.50D-06 2.68D-07 245.3
d= 0,ls=0.0,diis 3 -754.9837240265 2.07D-07 4.70D-06 2.19D-06 246.2
Total DFT energy = -754.983724026455
One electron energy = -2792.037079956181
Coulomb energy = 1245.659749720861
Exchange-Corr. energy = -95.869314407994
Nuclear repulsion energy = 887.262920616859
Numeric. integr. density = 102.000015650244
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912452D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136178D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351054 8 N s 111 0.243385 8 N s
122 0.232310 9 O s 137 0.233104 10 O s
126 0.194103 9 O s 141 0.189922 10 O s
106 -0.163745 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134569D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351243 12 N s 171 0.240302 12 N s
182 0.233971 13 O s 197 0.231041 14 O s
186 0.195626 13 O s 201 0.188776 14 O s
166 -0.163542 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009079D+00
MO Center= 3.2D+00, 1.6D-01, -6.5D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469206 11 O s 152 0.437375 11 O s
151 -0.201079 11 O s 62 0.158953 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743866D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316450 9 O s 137 -0.314572 10 O s
126 0.300731 9 O s 141 -0.297539 10 O s
110 -0.218680 8 N pz 108 -0.216698 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721387D-01
MO Center= -8.5D-01, 2.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314165 13 O s 197 -0.314322 14 O s
201 -0.308992 14 O s 186 0.306806 13 O s
168 -0.263002 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357404D-01
MO Center= 2.9D-01, 3.2D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202542 7 C s 32 0.201425 3 C s
17 0.194161 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659501D-01
MO Center= 7.0D-02, 2.0D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226161 3 C s 92 -0.222690 7 C s
109 -0.168513 8 N py 169 -0.168694 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392164D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225306 5 C s 17 -0.195027 2 C s
77 0.160473 6 C s 47 0.158789 4 C s
66 0.156023 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863328D-01
MO Center= -7.8D-01, -5.4D-02, -8.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206396 1 C s 6 0.201235 1 C s
111 -0.166692 8 N s 109 -0.165098 8 N py
171 -0.164082 12 N s 17 0.162980 2 C s
169 0.158103 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544036D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240882 4 C s 51 0.216225 4 C s
77 -0.215590 6 C s 64 0.208611 5 C py
81 -0.183369 6 C s 171 -0.179182 12 N s
33 0.151043 3 C px
Vector 25 Occ=2.000000D+00 E=-6.274005D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248229 1 C s 2 0.231003 1 C s
18 -0.195209 2 C px 94 -0.173175 7 C py
34 0.156415 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776076D-01
MO Center= 1.2D+00, -3.6D-01, -6.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267665 11 O px 93 0.187954 7 C px
154 0.181054 11 O py 81 0.168594 6 C s
62 -0.159008 5 C s 6 0.157237 1 C s
221 0.152822 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431711D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317810 12 N s 186 -0.267654 13 O s
201 -0.262094 14 O s 167 0.204382 12 N s
111 -0.185451 8 N s 19 -0.183592 2 C py
141 0.176363 10 O s 197 -0.162862 14 O s
182 -0.160406 13 O s 32 -0.157796 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230495D-01
MO Center= 3.0D-01, -6.1D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259157 10 O s 111 0.243438 8 N s
126 -0.234803 9 O s 186 -0.185859 13 O s
63 -0.177969 5 C px 153 0.160308 11 O px
49 -0.158448 4 C py 107 0.155098 8 N s
Vector 29 Occ=2.000000D+00 E=-5.026024D-01
MO Center= -8.6D-02, -2.3D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216493 8 N px 170 -0.180512 12 N pz
33 -0.174585 3 C px 125 -0.165832 9 O pz
48 0.163495 4 C px 110 -0.162638 8 N pz
126 0.160813 9 O s 64 0.159803 5 C py
Vector 30 Occ=2.000000D+00 E=-4.889916D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244726 12 N py 110 0.233767 8 N pz
201 0.197453 14 O s 108 -0.188113 8 N px
170 -0.168830 12 N pz 200 -0.156858 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831483D-01
MO Center= -1.7D-01, 1.7D+00, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320037 12 N pz 201 0.217153 14 O s
198 0.190548 14 O px 48 0.186333 4 C px
174 0.173622 12 N pz 185 0.165859 13 O pz
169 -0.155132 12 N py 33 -0.154283 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754100D-01
MO Center= -3.8D-01, 9.4D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.231342 12 N pz 126 0.212899 9 O s
109 0.208383 8 N py 19 0.178068 2 C py
123 -0.173119 9 O px 186 -0.170215 13 O s
94 -0.169324 7 C py 183 0.161872 13 O px
49 -0.158754 4 C py 110 0.150863 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677469D-01
MO Center= 6.0D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.314849 10 O s 110 -0.269594 8 N pz
139 -0.214232 10 O py 126 -0.192482 9 O s
123 0.181567 9 O px 137 0.157415 10 O s
138 0.154034 10 O px 79 0.151813 6 C py
109 0.150328 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646087D-01
MO Center= 3.6D-02, -6.2D-01, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194455 9 O s 108 0.186118 8 N px
168 0.184989 12 N px 186 0.183844 13 O s
141 -0.182909 10 O s 78 -0.168544 6 C px
81 -0.163223 6 C s 183 -0.157520 13 O px
219 -0.153137 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499602D-01
MO Center= -3.9D-01, 1.6D+00, 3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255872 12 N px 201 -0.236585 14 O s
186 0.227498 13 O s 199 -0.225173 14 O py
183 -0.215356 13 O px 21 0.164340 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374513D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241745 8 N px 78 0.225425 6 C px
93 -0.213535 7 C px 125 -0.192772 9 O pz
153 0.187614 11 O px 19 -0.165002 2 C py
140 -0.165227 10 O pz 64 -0.155624 5 C py
63 -0.153357 5 C px
Vector 37 Occ=2.000000D+00 E=-4.027057D-01
MO Center= 7.2D-01, 5.4D-02, -5.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258522 5 C pz 155 0.257850 11 O pz
5 0.186791 1 C pz 20 0.171096 2 C pz
159 0.167011 11 O pz 80 0.158419 6 C pz
50 0.155152 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923606D-01
MO Center= 9.9D-01, -1.2D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238619 6 C py 154 -0.210511 11 O py
4 0.191114 1 C py 49 0.185337 4 C py
64 -0.161622 5 C py 219 -0.161554 19 H s
153 0.158726 11 O px 217 0.157553 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820924D-01
MO Center= -3.3D-01, 9.3D-02, 6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331423 1 C pz 155 -0.279149 11 O pz
65 -0.214376 5 C pz 159 -0.188028 11 O pz
213 0.175120 16 H s 9 0.166497 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673256D-01
MO Center= -4.3D-01, -2.4D-03, 9.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345018 2 C px 3 0.323528 1 C px
78 -0.201679 6 C px 7 0.184122 1 C px
93 0.171256 7 C px 51 0.157333 4 C s
49 -0.150790 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530009D-01
MO Center= -1.2D+00, -1.2D-01, -9.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.352642 1 C py 215 -0.222466 17 H s
33 0.184478 3 C px 216 -0.184232 17 H s
8 0.171087 1 C py 48 -0.156102 4 C px
154 0.154818 11 O py 211 0.153539 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523769D-01
MO Center= 1.9D+00, -2.9D-02, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.332623 11 O py 64 -0.218504 5 C py
153 -0.218397 11 O px 79 0.204127 6 C py
158 0.204132 11 O py 49 0.194241 4 C py
156 -0.190731 11 O s 51 -0.186148 4 C s
157 -0.166133 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226417D-01
MO Center= 5.1D-01, -3.5D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349105 11 O pz 159 0.252957 11 O pz
95 -0.223575 7 C pz 35 -0.212247 3 C pz
5 0.199290 1 C pz 20 -0.170888 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851713D-01
MO Center= -2.8D-01, 4.1D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.262493 13 O pz 95 0.221609 7 C pz
35 -0.217017 3 C pz 50 -0.198569 4 C pz
200 -0.197342 14 O pz 80 0.189188 6 C pz
189 0.182397 13 O pz 123 0.173893 9 O px
183 0.172285 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837655D-01
MO Center= -4.8D-01, -1.8D+00, -7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.357488 10 O px 125 0.303095 9 O pz
140 -0.253608 10 O pz 142 0.241939 10 O px
129 0.215327 9 O pz 123 -0.205492 9 O px
144 -0.178371 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803912D-01
MO Center= -7.0D-01, 1.3D+00, -4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.347297 14 O pz 185 0.324763 13 O pz
204 -0.242813 14 O pz 198 -0.236649 14 O px
189 0.227595 13 O pz 123 -0.193594 9 O px
140 -0.183878 10 O pz 202 -0.159231 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700537D-01
MO Center= -8.1D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322600 9 O py 184 -0.301201 13 O py
199 -0.258339 14 O py 139 0.230138 10 O py
128 0.225518 9 O py 188 -0.208803 13 O py
203 -0.182106 14 O py 143 0.165655 10 O py
36 -0.163421 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600514D-01
MO Center= -6.4D-01, -1.9D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292770 9 O py 139 0.286277 10 O py
199 0.272598 14 O py 184 0.211338 13 O py
128 0.208826 9 O py 143 0.205731 10 O py
198 -0.200143 14 O px 203 0.194138 14 O py
94 0.179989 7 C py 34 0.168692 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451307D-01
MO Center= -8.4D-01, 1.4D+00, 6.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.428525 13 O py 198 0.325946 14 O px
188 0.290409 13 O py 202 0.226530 14 O px
124 0.217385 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433574D-01
MO Center= -3.4D-01, -1.2D+00, -4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.311458 9 O py 138 -0.249593 10 O px
139 -0.217606 10 O py 128 0.211181 9 O py
140 -0.207756 10 O pz 184 -0.202015 13 O py
80 0.198954 6 C pz 142 -0.171358 10 O px
125 -0.160674 9 O pz 198 -0.155040 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302874D-01
MO Center= 9.6D-01, -2.5D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338478 11 O pz 20 0.295328 2 C pz
159 0.267270 11 O pz 65 -0.242735 5 C pz
50 -0.224253 4 C pz 24 0.206997 2 C pz
80 -0.186590 6 C pz 54 -0.176240 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303002D-01
MO Center= -1.9D-01, 7.6D-01, -1.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313581 12 N pz 185 -0.265559 13 O pz
200 -0.249863 14 O pz 54 -0.240311 4 C pz
80 0.240005 6 C pz 84 0.238571 6 C pz
174 0.236186 12 N pz 50 -0.227519 4 C pz
189 -0.219452 13 O pz 204 -0.210768 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217152D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300288 8 N pz 108 -0.262799 8 N px
114 0.253582 8 N pz 140 -0.237735 10 O pz
125 -0.231431 9 O pz 170 0.229727 12 N pz
20 -0.223216 2 C pz 24 -0.210415 2 C pz
123 0.204019 9 O px 144 -0.195302 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.616607D-02
MO Center= 3.0D-01, -3.8D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418427 7 C pz 95 0.394571 7 C pz
54 0.359832 4 C pz 50 0.282678 4 C pz
39 -0.213584 3 C pz 24 -0.203374 2 C pz
84 -0.202785 6 C pz 35 -0.192038 3 C pz
65 -0.191435 5 C pz 110 -0.191315 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.152749D-02
MO Center= 4.7D-01, 5.6D-01, 4.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.376016 5 C pz 65 0.367475 5 C pz
39 -0.348948 3 C pz 35 -0.327461 3 C pz
84 -0.313806 6 C pz 24 0.301624 2 C pz
20 0.285403 2 C pz 170 0.265055 12 N pz
80 -0.242453 6 C pz 174 0.202524 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.321630D-03
MO Center= 3.5D+00, 1.1D+00, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285664 20 H s 156 -0.958239 11 O s
53 -0.577115 4 C py 218 0.490399 18 H s
158 -0.434888 11 O py 66 -0.354288 5 C s
154 -0.305642 11 O py 67 0.288193 5 C px
68 -0.250250 5 C py 38 0.188638 3 C py
Vector 57 Occ=0.000000D+00 E= 2.890184D-02
MO Center= 4.2D-01, 2.4D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.808898 8 N s 171 0.792808 12 N s
218 0.640317 18 H s 96 -0.634386 7 C s
220 0.606524 19 H s 66 -0.559227 5 C s
36 -0.538537 3 C s 6 0.529905 1 C s
156 0.323467 11 O s 51 -0.321183 4 C s
Vector 58 Occ=0.000000D+00 E= 6.870658D-02
MO Center= 4.9D-01, 8.2D-02, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.583973 16 H s 69 0.452047 5 C pz
54 -0.429727 4 C pz 84 -0.426555 6 C pz
39 0.354947 3 C pz 65 0.356639 5 C pz
99 0.332283 7 C pz 9 -0.321424 1 C pz
218 0.312824 18 H s 80 -0.284949 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.343385D-02
MO Center= 7.5D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962639 18 H s 212 0.866387 15 H s
6 -0.797005 1 C s 111 -0.689083 8 N s
171 0.547349 12 N s 220 -0.543707 19 H s
53 -0.502088 4 C py 51 -0.484815 4 C s
81 0.385354 6 C s 8 -0.369716 1 C py
Vector 60 Occ=0.000000D+00 E= 9.394645D-02
MO Center= 2.8D-01, -4.8D-01, 1.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336463 19 H s 6 -1.058219 1 C s
83 0.757954 6 C py 171 -0.705083 12 N s
38 0.647723 3 C py 216 0.572631 17 H s
218 0.551597 18 H s 82 -0.536793 6 C px
214 0.527136 16 H s 212 0.461785 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047188D-01
MO Center= -1.2D+00, 2.0D-01, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.570573 1 C s 212 -1.104824 15 H s
214 -1.002055 16 H s 111 -0.861779 8 N s
218 0.782973 18 H s 8 0.466524 1 C py
7 -0.405520 1 C px 171 -0.398264 12 N s
21 -0.391794 2 C s 53 -0.385540 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389419D-01
MO Center= -1.7D+00, -2.5D-01, -9.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.550134 17 H s 6 -0.928485 1 C s
96 0.914330 7 C s 8 0.891929 1 C py
171 0.890527 12 N s 36 -0.774989 3 C s
212 -0.527001 15 H s 51 0.456368 4 C s
220 -0.403340 19 H s 82 0.385584 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469238D-01
MO Center= -1.2D+00, 4.3D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.188119 16 H s 212 -1.116725 15 H s
9 -1.052917 1 C pz 51 -0.858064 4 C s
218 0.730755 18 H s 81 0.557835 6 C s
220 -0.540116 19 H s 96 -0.521334 7 C s
171 -0.442347 12 N s 24 0.382475 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488436D-01
MO Center= -1.0D-01, -6.4D-01, 7.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.159844 8 N s 220 -1.137401 19 H s
81 0.913472 6 C s 214 -0.881370 16 H s
51 -0.793229 4 C s 83 -0.749576 6 C py
218 0.694312 18 H s 9 0.675334 1 C pz
98 0.657546 7 C py 171 -0.616509 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679464D-01
MO Center= 7.9D-01, 4.3D-01, 6.7D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.380607 2 C px 67 1.233392 5 C px
7 1.051736 1 C px 6 0.943231 1 C s
218 0.936438 18 H s 53 -0.777293 4 C py
38 0.755054 3 C py 83 0.757625 6 C py
98 -0.719729 7 C py 222 -0.597202 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693792D-01
MO Center= 5.4D-03, 7.2D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.885172 2 C s 66 1.765487 5 C s
36 -0.949982 3 C s 96 -0.875389 7 C s
7 -0.850712 1 C px 81 -0.722798 6 C s
82 -0.675207 6 C px 52 -0.594930 4 C px
171 0.585942 12 N s 6 -0.557413 1 C s
Vector 67 Occ=0.000000D+00 E= 2.028054D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.065923 8 N py 82 0.929780 6 C px
98 0.879560 7 C py 6 -0.837401 1 C s
141 0.744603 10 O s 111 -0.737347 8 N s
97 0.718105 7 C px 126 0.675549 9 O s
68 0.666210 5 C py 22 -0.648413 2 C px
Vector 68 Occ=0.000000D+00 E= 2.117910D-01
MO Center= -9.1D-01, 1.7D+00, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.944732 12 N s 173 0.908538 12 N py
186 -0.814476 13 O s 36 0.749631 3 C s
81 0.740289 6 C s 6 0.678020 1 C s
37 -0.679665 3 C px 201 -0.647655 14 O s
66 -0.613330 5 C s 51 0.584640 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317943D-01
MO Center= 2.1D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966562 5 C s 22 1.626141 2 C px
36 -1.600359 3 C s 6 1.549258 1 C s
7 1.262191 1 C px 83 -1.253986 6 C py
52 -1.217230 4 C px 37 -1.168983 3 C px
21 -1.052860 2 C s 67 -0.918822 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410700D-01
MO Center= 2.2D-01, -4.4D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.938405 7 C s 82 1.378973 6 C px
36 -1.065963 3 C s 97 1.009932 7 C px
81 -0.895169 6 C s 53 -0.797065 4 C py
218 0.786718 18 H s 51 0.758622 4 C s
66 -0.753879 5 C s 52 -0.725410 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620639D-01
MO Center= 1.5D-01, 7.7D-01, -7.0D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.580219 5 C s 96 -1.359133 7 C s
82 -0.932457 6 C px 38 -0.753653 3 C py
201 0.745548 14 O s 156 -0.672865 11 O s
172 -0.639918 12 N px 22 -0.632527 2 C px
98 0.627036 7 C py 173 -0.613094 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740602D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.857317 3 C s 52 1.075655 4 C px
96 -0.884567 7 C s 114 0.865334 8 N pz
126 0.862890 9 O s 23 -0.843428 2 C py
112 0.774468 8 N px 66 -0.714737 5 C s
141 -0.705786 10 O s 81 -0.656607 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401876D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.634968 6 C s 97 -1.724007 7 C px
51 -1.564359 4 C s 23 1.539410 2 C py
68 1.482454 5 C py 36 -1.221380 3 C s
37 1.044704 3 C px 83 0.826613 6 C py
113 -0.761586 8 N py 141 -0.735548 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717200D-01
MO Center= 4.3D-03, -5.6D-02, -6.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.948823 4 C s 22 3.016408 2 C px
81 2.998211 6 C s 96 -2.934621 7 C s
66 -2.914485 5 C s 67 2.861092 5 C px
37 -2.686627 3 C px 36 -2.660444 3 C s
83 2.483232 6 C py 98 -2.432460 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817775D-01
MO Center= -3.7D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.607775 2 C s 38 2.950493 3 C py
22 2.641604 2 C px 66 -1.983557 5 C s
98 -1.864251 7 C py 37 1.819768 3 C px
52 1.566437 4 C px 23 1.529089 2 C py
53 -1.377055 4 C py 172 -1.368093 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869751D-01
MO Center= 5.6D-01, 1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.057450 7 C px 23 2.938385 2 C py
82 -2.922218 6 C px 68 -2.433249 5 C py
52 2.048799 4 C px 53 -1.762776 4 C py
37 1.649225 3 C px 98 1.372422 7 C py
38 1.287746 3 C py 83 -1.160340 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374565D-01
MO Center= 3.1D-01, -6.6D-02, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.432100 2 C py 20 0.425016 2 C pz
37 -0.425653 3 C px 95 0.426780 7 C pz
50 0.415184 4 C pz 80 0.378334 6 C pz
35 0.366420 3 C pz 99 -0.365338 7 C pz
97 0.341639 7 C px 65 0.333155 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.469854D-01
MO Center= -7.6D-01, 2.5D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.261119 7 C s 36 1.192738 3 C s
38 1.033815 3 C py 173 0.961299 12 N py
37 -0.883927 3 C px 113 0.863769 8 N py
97 0.799428 7 C px 98 0.795282 7 C py
8 0.609125 1 C py 23 -0.563369 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489866D-01
MO Center= 3.0D-01, -5.0D-02, -3.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.149386 2 C s 96 0.777331 7 C s
98 -0.773492 7 C py 22 0.718884 2 C px
66 0.581048 5 C s 113 -0.553190 8 N py
36 0.530059 3 C s 38 0.522976 3 C py
92 -0.523284 7 C s 32 -0.463261 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753014D-01
MO Center= 8.8D-01, -2.3D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.300625 5 C px 81 1.546367 6 C s
51 1.501076 4 C s 36 -1.401025 3 C s
156 -1.135739 11 O s 96 -1.071407 7 C s
53 -0.970191 4 C py 83 0.927834 6 C py
82 -0.841800 6 C px 21 0.621992 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850617D-01
MO Center= -2.5D-01, -2.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.961017 5 C px 9 0.846137 1 C pz
96 -0.738192 7 C s 51 0.652243 4 C s
53 -0.655029 4 C py 38 0.619184 3 C py
81 0.589402 6 C s 82 -0.467530 6 C px
98 0.455194 7 C py 156 -0.449758 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954909D-01
MO Center= 2.4D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857038 7 C py 52 0.625378 4 C px
21 -0.521769 2 C s 7 0.495194 1 C px
96 0.496375 7 C s 38 -0.483095 3 C py
37 0.447731 3 C px 113 0.440333 8 N py
36 0.428118 3 C s 66 0.410142 5 C s
Vector 83 Occ=0.000000D+00 E= 5.111363D-01
MO Center= 5.3D-01, 5.8D-03, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611558 6 C pz 80 0.558737 6 C pz
51 -0.488462 4 C s 54 0.417844 4 C pz
52 0.386344 4 C px 81 -0.376264 6 C s
35 -0.372876 3 C pz 82 0.372105 6 C px
50 -0.367419 4 C pz 173 -0.356232 12 N py
center of mass
--------------
x = 0.03070892 y = -0.00968658 z = -0.06203512
moments of inertia (a.u.)
------------------
3188.731791218923 29.591482754858 8.561147643658
29.591482754858 1914.766487794437 -78.353396632333
8.561147643658 -78.353396632333 4904.542156560079
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222227 -0.700030 -0.700030 2.622288
1 0 1 0 0.483611 0.331795 0.331795 -0.179980
1 0 0 1 0.034281 3.068352 3.068352 -6.102423
2 2 0 0 -52.153339 -518.470734 -518.470734 984.788129
2 1 1 0 4.659780 6.244854 6.244854 -7.829928
2 1 0 1 -0.603359 2.768994 2.768994 -6.141346
2 0 2 0 -71.494557 -818.741017 -818.741017 1565.987477
2 0 1 1 0.158039 -19.470979 -19.470979 39.099996
2 0 0 2 -58.774949 -55.855386 -55.855386 52.935824
Line search:
step= 1.00 grad=-6.3D-07 hess=-1.6D-07 energy= -754.983724 mode=accept
new step= 1.00 predicted energy= -754.983724
--------
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 C 6.0000 -2.29719042 -0.07192967 0.05143167
2 C 6.0000 -0.78957966 -0.02325138 -0.01659499
3 C 6.0000 -0.03934914 1.17837926 0.00658443
4 C 6.0000 1.35950625 1.23558735 -0.03673505
5 C 6.0000 2.10334819 0.05017580 -0.05181222
6 C 6.0000 1.42081895 -1.17480306 -0.04852652
7 C 6.0000 0.02402926 -1.18328198 -0.06587296
8 N 7.0000 -0.56719835 -2.54761289 -0.14234140
9 O 8.0000 -1.50650968 -2.73057224 -0.93005680
10 O 8.0000 -0.04263562 -3.42097981 0.56225020
11 O 8.0000 3.46513546 0.01404108 -0.06883203
12 N 7.0000 -0.70586077 2.50639910 0.07358064
13 O 8.0000 -1.84391702 2.56859163 0.55988238
14 O 8.0000 -0.06460220 3.48099174 -0.35103288
15 H 1.0000 -2.75018492 0.63110969 -0.66503461
16 H 1.0000 -2.64445136 0.24186396 1.04881447
17 H 1.0000 -2.66807298 -1.07860129 -0.17013253
18 H 1.0000 1.83567803 2.21986579 -0.05697370
19 H 1.0000 1.97353951 -2.11620097 -0.04432152
20 H 1.0000 3.80329254 0.93338084 -0.06882367
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2629206169
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6222880071 -0.1799800524 -6.1024232757
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 246.3
Time prior to 1st pass: 246.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837242426 -1.64D+03 6.50D-06 2.05D-07 247.3
d= 0,ls=0.0,diis 2 -754.9837238008 4.42D-07 5.45D-06 4.43D-06 248.2
Total DFT energy = -754.983723800811
One electron energy = -2792.037801583259
Coulomb energy = 1245.660518902443
Exchange-Corr. energy = -95.869361736853
Nuclear repulsion energy = 887.262920616859
Numeric. integr. density = 102.000015649091
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912455D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136196D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351064 8 N s 111 0.243395 8 N s
122 0.232326 9 O s 137 0.233086 10 O s
126 0.194117 9 O s 141 0.189903 10 O s
106 -0.163748 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134562D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351243 12 N s 171 0.240296 12 N s
182 0.233957 13 O s 197 0.231062 14 O s
186 0.195614 13 O s 201 0.188796 14 O s
166 -0.163542 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009080D+00
MO Center= 3.2D+00, 1.6D-01, -6.5D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469207 11 O s 152 0.437378 11 O s
151 -0.201079 11 O s 62 0.158949 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744011D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316443 9 O s 137 -0.314576 10 O s
126 0.300724 9 O s 141 -0.297539 10 O s
110 -0.218684 8 N pz 108 -0.216704 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721340D-01
MO Center= -8.5D-01, 2.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314173 13 O s 197 -0.314318 14 O s
201 -0.308993 14 O s 186 0.306813 13 O s
168 -0.263003 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357401D-01
MO Center= 2.9D-01, 3.1D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202552 7 C s 32 0.201418 3 C s
17 0.194163 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659509D-01
MO Center= 7.0D-02, 2.0D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226161 3 C s 92 -0.222690 7 C s
109 -0.168541 8 N py 169 -0.168675 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392158D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225308 5 C s 17 -0.195022 2 C s
77 0.160496 6 C s 47 0.158770 4 C s
66 0.156024 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863347D-01
MO Center= -7.8D-01, -5.5D-02, -8.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206397 1 C s 6 0.201236 1 C s
111 -0.166712 8 N s 109 -0.165111 8 N py
171 -0.164064 12 N s 17 0.162983 2 C s
169 0.158091 12 N py
Vector 24 Occ=2.000000D+00 E=-6.544025D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240889 4 C s 51 0.216232 4 C s
77 -0.215591 6 C s 64 0.208609 5 C py
81 -0.183365 6 C s 171 -0.179196 12 N s
33 0.151043 3 C px
Vector 25 Occ=2.000000D+00 E=-6.274029D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248231 1 C s 2 0.231005 1 C s
18 -0.195208 2 C px 94 -0.173165 7 C py
34 0.156418 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776099D-01
MO Center= 1.2D+00, -3.6D-01, -6.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267664 11 O px 93 0.187948 7 C px
154 0.181058 11 O py 81 0.168585 6 C s
62 -0.159003 5 C s 6 0.157236 1 C s
221 0.152822 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431706D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317788 12 N s 186 -0.267597 13 O s
201 -0.262102 14 O s 167 0.204369 12 N s
111 -0.185486 8 N s 19 -0.183611 2 C py
141 0.176395 10 O s 197 -0.162863 14 O s
182 -0.160378 13 O s 32 -0.157790 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230523D-01
MO Center= 3.0D-01, -6.1D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259126 10 O s 111 0.243419 8 N s
126 -0.234854 9 O s 186 -0.185876 13 O s
63 -0.177974 5 C px 153 0.160315 11 O px
49 -0.158435 4 C py 107 0.155089 8 N s
Vector 29 Occ=2.000000D+00 E=-5.026058D-01
MO Center= -8.6D-02, -2.3D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216610 8 N px 170 -0.180397 12 N pz
33 -0.174570 3 C px 125 -0.165887 9 O pz
48 0.163481 4 C px 110 -0.162757 8 N pz
126 0.160788 9 O s 64 0.159809 5 C py
Vector 30 Occ=2.000000D+00 E=-4.889956D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244722 12 N py 110 0.233819 8 N pz
201 0.197560 14 O s 108 -0.188017 8 N px
170 -0.168842 12 N pz 200 -0.156895 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831476D-01
MO Center= -1.7D-01, 1.7D+00, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319947 12 N pz 201 0.217114 14 O s
198 0.190577 14 O px 48 0.186336 4 C px
174 0.173566 12 N pz 185 0.165813 13 O pz
169 -0.155184 12 N py 33 -0.154246 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754140D-01
MO Center= -3.8D-01, 9.6D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.231536 12 N pz 126 0.212957 9 O s
109 0.208192 8 N py 19 0.178074 2 C py
123 -0.173133 9 O px 186 -0.170272 13 O s
94 -0.169272 7 C py 183 0.161938 13 O px
49 -0.158716 4 C py 110 0.150877 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677512D-01
MO Center= 6.0D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315164 10 O s 110 -0.269605 8 N pz
139 -0.214401 10 O py 126 -0.192676 9 O s
123 0.181640 9 O px 137 0.157566 10 O s
138 0.154082 10 O px 79 0.151653 6 C py
109 0.150551 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646098D-01
MO Center= 3.7D-02, -6.1D-01, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194087 9 O s 108 0.186050 8 N px
168 0.185165 12 N px 186 0.184070 13 O s
141 -0.182505 10 O s 78 -0.168481 6 C px
81 -0.163309 6 C s 183 -0.157670 13 O px
219 -0.153264 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499577D-01
MO Center= -3.9D-01, 1.6D+00, 3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255939 12 N px 201 -0.236565 14 O s
186 0.227585 13 O s 199 -0.225191 14 O py
183 -0.215412 13 O px 21 0.164321 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374550D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241701 8 N px 78 0.225448 6 C px
93 -0.213551 7 C px 125 -0.192737 9 O pz
153 0.187634 11 O px 19 -0.165013 2 C py
140 -0.165202 10 O pz 64 -0.155640 5 C py
63 -0.153365 5 C px
Vector 37 Occ=2.000000D+00 E=-4.027055D-01
MO Center= 7.2D-01, 5.4D-02, -5.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258514 5 C pz 155 0.257853 11 O pz
5 0.186799 1 C pz 20 0.171099 2 C pz
159 0.167014 11 O pz 80 0.158418 6 C pz
50 0.155145 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923616D-01
MO Center= 9.9D-01, -1.2D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238606 6 C py 154 -0.210525 11 O py
4 0.191127 1 C py 49 0.185328 4 C py
64 -0.161609 5 C py 219 -0.161547 19 H s
153 0.158733 11 O px 217 0.157549 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820929D-01
MO Center= -3.3D-01, 9.3D-02, 6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331417 1 C pz 155 -0.279163 11 O pz
65 -0.214377 5 C pz 159 -0.188037 11 O pz
213 0.175117 16 H s 9 0.166497 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673259D-01
MO Center= -4.3D-01, -2.3D-03, 9.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345013 2 C px 3 0.323524 1 C px
78 -0.201673 6 C px 7 0.184123 1 C px
93 0.171247 7 C px 51 0.157340 4 C s
49 -0.150804 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530043D-01
MO Center= -1.2D+00, -1.2D-01, -9.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.352649 1 C py 215 -0.222466 17 H s
33 0.184471 3 C px 216 -0.184240 17 H s
8 0.171086 1 C py 48 -0.156081 4 C px
154 0.154764 11 O py 211 0.153557 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523773D-01
MO Center= 1.9D+00, -2.9D-02, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.332635 11 O py 64 -0.218512 5 C py
153 -0.218410 11 O px 79 0.204127 6 C py
158 0.204139 11 O py 49 0.194239 4 C py
156 -0.190731 11 O s 51 -0.186134 4 C s
157 -0.166142 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226425D-01
MO Center= 5.1D-01, -3.5D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349104 11 O pz 159 0.252956 11 O pz
95 -0.223587 7 C pz 35 -0.212238 3 C pz
5 0.199293 1 C pz 20 -0.170887 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851700D-01
MO Center= -2.8D-01, 4.1D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.262401 13 O pz 95 0.221502 7 C pz
35 -0.216902 3 C pz 50 -0.198461 4 C pz
200 -0.197303 14 O pz 80 0.189098 6 C pz
189 0.182335 13 O pz 123 0.174388 9 O px
183 0.172184 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837705D-01
MO Center= -4.7D-01, -1.8D+00, -7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.357716 10 O px 125 0.303161 9 O pz
140 -0.253562 10 O pz 142 0.242094 10 O px
129 0.215378 9 O pz 123 -0.205396 9 O px
144 -0.178339 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803931D-01
MO Center= -7.0D-01, 1.3D+00, -4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.347606 14 O pz 185 0.325067 13 O pz
204 -0.243028 14 O pz 198 -0.236767 14 O px
189 0.227807 13 O pz 123 -0.193256 9 O px
140 -0.183520 10 O pz 202 -0.159312 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700571D-01
MO Center= -8.1D-01, 1.7D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322871 9 O py 184 -0.300952 13 O py
199 -0.258233 14 O py 139 0.230231 10 O py
128 0.225704 9 O py 188 -0.208633 13 O py
203 -0.182026 14 O py 143 0.165725 10 O py
36 -0.163372 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600557D-01
MO Center= -6.4D-01, -1.9D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292699 9 O py 139 0.286085 10 O py
199 0.272787 14 O py 184 0.211383 13 O py
128 0.208772 9 O py 143 0.205596 10 O py
198 -0.200295 14 O px 203 0.194269 14 O py
94 0.179918 7 C py 34 0.168760 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451295D-01
MO Center= -8.4D-01, 1.4D+00, 6.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.428160 13 O py 198 0.325499 14 O px
188 0.290163 13 O py 202 0.226229 14 O px
124 0.218065 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433610D-01
MO Center= -3.4D-01, -1.2D+00, -4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.310802 9 O py 138 -0.249300 10 O px
139 -0.217485 10 O py 128 0.210728 9 O py
140 -0.207494 10 O pz 184 -0.203117 13 O py
80 0.198793 6 C pz 142 -0.171151 10 O px
125 -0.160520 9 O pz 198 -0.155768 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302878D-01
MO Center= 9.6D-01, -2.4D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338487 11 O pz 20 0.295332 2 C pz
159 0.267277 11 O pz 65 -0.242748 5 C pz
50 -0.224236 4 C pz 24 0.206999 2 C pz
80 -0.186628 6 C pz 54 -0.176225 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.302993D-01
MO Center= -1.9D-01, 7.6D-01, -1.2D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313396 12 N pz 185 -0.265428 13 O pz
200 -0.249697 14 O pz 54 -0.240332 4 C pz
80 0.240017 6 C pz 84 0.238579 6 C pz
174 0.236035 12 N pz 50 -0.227544 4 C pz
189 -0.219344 13 O pz 204 -0.210629 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217221D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300172 8 N pz 108 -0.262695 8 N px
114 0.253480 8 N pz 140 -0.237655 10 O pz
125 -0.231323 9 O pz 170 0.229966 12 N pz
20 -0.223256 2 C pz 24 -0.210454 2 C pz
123 0.203910 9 O px 144 -0.195240 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.616841D-02
MO Center= 3.0D-01, -3.8D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418440 7 C pz 95 0.394587 7 C pz
54 0.359840 4 C pz 50 0.282687 4 C pz
39 -0.213501 3 C pz 24 -0.203461 2 C pz
84 -0.202733 6 C pz 35 -0.191962 3 C pz
65 -0.191511 5 C pz 110 -0.191290 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.152494D-02
MO Center= 4.7D-01, 5.6D-01, 4.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375978 5 C pz 65 0.367433 5 C pz
39 -0.348989 3 C pz 35 -0.327500 3 C pz
84 -0.313845 6 C pz 24 0.301577 2 C pz
20 0.285361 2 C pz 170 0.265096 12 N pz
80 -0.242480 6 C pz 174 0.202561 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.320322D-03
MO Center= 3.5D+00, 1.1D+00, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285671 20 H s 156 -0.958246 11 O s
53 -0.577100 4 C py 218 0.490374 18 H s
158 -0.434890 11 O py 66 -0.354269 5 C s
154 -0.305645 11 O py 67 0.288191 5 C px
68 -0.250247 5 C py 38 0.188646 3 C py
Vector 57 Occ=0.000000D+00 E= 2.890045D-02
MO Center= 4.2D-01, 2.3D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.808986 8 N s 171 0.792738 12 N s
218 0.640294 18 H s 96 -0.634438 7 C s
220 0.606542 19 H s 66 -0.559226 5 C s
36 -0.538510 3 C s 6 0.529913 1 C s
156 0.323410 11 O s 51 -0.321175 4 C s
Vector 58 Occ=0.000000D+00 E= 6.870746D-02
MO Center= 4.9D-01, 8.2D-02, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.583947 16 H s 69 0.452047 5 C pz
54 -0.429727 4 C pz 84 -0.426548 6 C pz
39 0.354943 3 C pz 65 0.356638 5 C pz
99 0.332267 7 C pz 9 -0.321419 1 C pz
218 0.312882 18 H s 80 -0.284944 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.343292D-02
MO Center= 7.6D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962758 18 H s 212 0.866308 15 H s
6 -0.796816 1 C s 111 -0.689135 8 N s
171 0.547327 12 N s 220 -0.543572 19 H s
53 -0.502153 4 C py 51 -0.484848 4 C s
81 0.385314 6 C s 8 -0.369678 1 C py
Vector 60 Occ=0.000000D+00 E= 9.394632D-02
MO Center= 2.8D-01, -4.8D-01, 1.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336436 19 H s 6 -1.058346 1 C s
83 0.757943 6 C py 171 -0.705034 12 N s
38 0.647689 3 C py 216 0.572753 17 H s
218 0.551499 18 H s 82 -0.536773 6 C px
214 0.527169 16 H s 212 0.461797 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047170D-01
MO Center= -1.2D+00, 2.0D-01, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.570633 1 C s 212 -1.104867 15 H s
214 -1.002044 16 H s 111 -0.861765 8 N s
218 0.782867 18 H s 8 0.466528 1 C py
7 -0.405500 1 C px 171 -0.398295 12 N s
21 -0.391790 2 C s 53 -0.385499 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389390D-01
MO Center= -1.7D+00, -2.5D-01, -9.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.550278 17 H s 6 -0.928432 1 C s
96 0.914130 7 C s 8 0.892042 1 C py
171 0.890408 12 N s 36 -0.774823 3 C s
212 -0.527026 15 H s 51 0.456045 4 C s
220 -0.403674 19 H s 82 0.385620 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469234D-01
MO Center= -1.2D+00, 4.3D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.187705 16 H s 212 -1.116563 15 H s
9 -1.052613 1 C pz 51 -0.858431 4 C s
218 0.731086 18 H s 81 0.558250 6 C s
220 -0.540599 19 H s 96 -0.521666 7 C s
171 -0.442692 12 N s 24 0.382363 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488413D-01
MO Center= -1.0D-01, -6.4D-01, 7.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.159648 8 N s 220 -1.137063 19 H s
81 0.913255 6 C s 214 -0.881983 16 H s
51 -0.792904 4 C s 83 -0.749410 6 C py
218 0.694041 18 H s 9 0.675815 1 C pz
98 0.657405 7 C py 171 -0.616519 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679461D-01
MO Center= 7.9D-01, 4.3D-01, 6.7D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.380696 2 C px 67 1.233372 5 C px
7 1.051929 1 C px 6 0.943404 1 C s
218 0.936435 18 H s 53 -0.777361 4 C py
38 0.755055 3 C py 83 0.757651 6 C py
98 -0.719667 7 C py 222 -0.597199 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693788D-01
MO Center= 5.8D-03, 7.2D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.885089 2 C s 66 1.765458 5 C s
36 -0.950008 3 C s 96 -0.875352 7 C s
7 -0.850488 1 C px 81 -0.722758 6 C s
82 -0.675223 6 C px 52 -0.594984 4 C px
171 0.585923 12 N s 6 -0.557182 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027956D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.065926 8 N py 82 0.929620 6 C px
98 0.879562 7 C py 6 -0.837702 1 C s
141 0.744561 10 O s 111 -0.737481 8 N s
97 0.718072 7 C px 126 0.675710 9 O s
68 0.666054 5 C py 22 -0.648333 2 C px
Vector 68 Occ=0.000000D+00 E= 2.117939D-01
MO Center= -9.1D-01, 1.7D+00, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.944894 12 N s 173 0.908733 12 N py
186 -0.814454 13 O s 36 0.749483 3 C s
81 0.740325 6 C s 6 0.677569 1 C s
37 -0.679629 3 C px 201 -0.647890 14 O s
66 -0.613613 5 C s 51 0.584409 4 C s
Vector 69 Occ=0.000000D+00 E= 2.317944D-01
MO Center= 2.1D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966479 5 C s 22 1.626210 2 C px
36 -1.600274 3 C s 6 1.549334 1 C s
7 1.262222 1 C px 83 -1.253948 6 C py
52 -1.217201 4 C px 37 -1.169023 3 C px
21 -1.052889 2 C s 67 -0.918816 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410683D-01
MO Center= 2.2D-01, -4.4D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.938669 7 C s 82 1.379175 6 C px
36 -1.065976 3 C s 97 1.009996 7 C px
81 -0.895192 6 C s 53 -0.797081 4 C py
218 0.786708 18 H s 51 0.758562 4 C s
66 -0.754130 5 C s 52 -0.725361 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620654D-01
MO Center= 1.5D-01, 7.7D-01, -6.8D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.580183 5 C s 96 -1.358872 7 C s
82 -0.932341 6 C px 38 -0.753604 3 C py
201 0.745537 14 O s 156 -0.672926 11 O s
172 -0.639962 12 N px 22 -0.632519 2 C px
98 0.627026 7 C py 173 -0.613062 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740523D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.857372 3 C s 52 1.075602 4 C px
96 -0.884725 7 C s 114 0.865325 8 N pz
126 0.862844 9 O s 23 -0.843471 2 C py
112 0.774466 8 N px 66 -0.714762 5 C s
141 -0.705857 10 O s 81 -0.656254 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401855D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.635150 6 C s 97 -1.724131 7 C px
51 -1.564125 4 C s 23 1.539355 2 C py
68 1.482490 5 C py 36 -1.221504 3 C s
37 1.044470 3 C px 83 0.826617 6 C py
113 -0.761522 8 N py 141 -0.735517 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717191D-01
MO Center= 4.3D-03, -5.6D-02, -6.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.948839 4 C s 22 3.016265 2 C px
81 2.998038 6 C s 96 -2.934463 7 C s
66 -2.914375 5 C s 67 2.861024 5 C px
37 -2.686786 3 C px 36 -2.660411 3 C s
83 2.483243 6 C py 98 -2.432492 7 C py
Vector 75 Occ=0.000000D+00 E= 3.817760D-01
MO Center= -3.7D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.607735 2 C s 38 2.950798 3 C py
22 2.641760 2 C px 66 -1.983778 5 C s
98 -1.864155 7 C py 37 1.820007 3 C px
52 1.566696 4 C px 23 1.529647 2 C py
53 -1.377413 4 C py 172 -1.368190 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869757D-01
MO Center= 5.6D-01, 1.3D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.057376 7 C px 23 2.938040 2 C py
82 -2.922151 6 C px 68 -2.433175 5 C py
52 2.048429 4 C px 53 -1.762666 4 C py
37 1.648758 3 C px 98 1.372593 7 C py
38 1.287293 3 C py 83 -1.160318 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374569D-01
MO Center= 3.1D-01, -6.6D-02, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.432204 2 C py 20 0.425018 2 C pz
37 -0.425792 3 C px 95 0.426793 7 C pz
50 0.415146 4 C pz 80 0.378313 6 C pz
35 0.366391 3 C pz 99 -0.365348 7 C pz
97 0.341764 7 C px 65 0.333126 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.469851D-01
MO Center= -7.6D-01, 2.5D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.262314 7 C s 36 1.191787 3 C s
38 1.033255 3 C py 173 0.960742 12 N py
37 -0.883929 3 C px 113 0.864436 8 N py
97 0.799054 7 C px 98 0.796144 7 C py
8 0.609150 1 C py 23 -0.563149 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489871D-01
MO Center= 3.0D-01, -4.8D-02, -3.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.149562 2 C s 96 0.775897 7 C s
98 -0.772546 7 C py 22 0.719017 2 C px
66 0.581013 5 C s 113 -0.552180 8 N py
36 0.531521 3 C s 38 0.524166 3 C py
92 -0.522924 7 C s 32 -0.463705 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753019D-01
MO Center= 8.8D-01, -2.3D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.300636 5 C px 81 1.546454 6 C s
51 1.501071 4 C s 36 -1.401155 3 C s
156 -1.135741 11 O s 96 -1.071340 7 C s
53 -0.970156 4 C py 83 0.927890 6 C py
82 -0.841812 6 C px 21 0.622014 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850595D-01
MO Center= -2.5D-01, -2.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960977 5 C px 9 0.846130 1 C pz
96 -0.738152 7 C s 51 0.652231 4 C s
53 -0.655030 4 C py 38 0.619184 3 C py
81 0.589379 6 C s 82 -0.467519 6 C px
98 0.455250 7 C py 156 -0.449745 11 O s
Vector 82 Occ=0.000000D+00 E= 4.954903D-01
MO Center= 2.4D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857027 7 C py 52 0.625419 4 C px
21 -0.521720 2 C s 7 0.495184 1 C px
96 0.496355 7 C s 38 -0.483113 3 C py
37 0.447835 3 C px 113 0.440326 8 N py
36 0.428036 3 C s 66 0.410150 5 C s
Vector 83 Occ=0.000000D+00 E= 5.111377D-01
MO Center= 5.3D-01, 5.7D-03, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.611586 6 C pz 80 0.558754 6 C pz
51 -0.488404 4 C s 54 0.417839 4 C pz
52 0.386331 4 C px 81 -0.376260 6 C s
35 -0.372878 3 C pz 82 0.372048 6 C px
50 -0.367421 4 C pz 173 -0.356168 12 N py
center of mass
--------------
x = 0.03070892 y = -0.00968658 z = -0.06203512
moments of inertia (a.u.)
------------------
3188.731791218923 29.591482754858 8.561147643658
29.591482754858 1914.766487794437 -78.353396632333
8.561147643658 -78.353396632333 4904.542156560079
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222216 -0.700036 -0.700036 2.622288
1 0 1 0 0.483526 0.331753 0.331753 -0.179980
1 0 0 1 0.034773 3.068598 3.068598 -6.102423
2 2 0 0 -52.153463 -518.470796 -518.470796 984.788129
2 1 1 0 4.656437 6.243182 6.243182 -7.829928
2 1 0 1 -0.604040 2.768653 2.768653 -6.141346
2 0 2 0 -71.495196 -818.741337 -818.741337 1565.987477
2 0 1 1 0.157400 -19.471298 -19.471298 39.099996
2 0 0 2 -58.774639 -55.855231 -55.855231 52.935824
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341060 -0.135927 0.097192 -0.000013 0.000040 0.000052
2 C -1.492089 -0.043939 -0.031360 0.000069 -0.000010 -0.000038
3 C -0.074359 2.226814 0.012443 -0.000012 -0.000072 0.000028
4 C 2.569094 2.334922 -0.069419 0.000012 -0.000018 -0.000015
5 C 3.974752 0.094819 -0.097911 -0.000076 0.000024 -0.000051
6 C 2.684958 -2.220056 -0.091702 0.000020 -0.000052 0.000158
7 C 0.045409 -2.236079 -0.124482 -0.000043 0.000065 -0.000036
8 N -1.071849 -4.814290 -0.268986 0.000030 -0.000013 -0.000020
9 O -2.846890 -5.160033 -1.757552 0.000010 -0.000019 0.000025
10 O -0.080570 -6.464714 1.062499 -0.000044 0.000013 -0.000022
11 O 6.548157 0.026534 -0.130074 0.000069 -0.000005 0.000007
12 N -1.333883 4.736408 0.139047 -0.000064 0.000054 0.000000
13 O -3.484498 4.853934 1.058024 0.000060 0.000006 0.000012
14 O -0.122080 6.578121 -0.663356 0.000005 -0.000018 -0.000031
15 H -5.197096 1.192624 -1.256733 -0.000012 -0.000032 0.000026
16 H -4.997288 0.457057 1.981972 0.000008 -0.000040 0.000002
17 H -5.041927 -2.038261 -0.321504 -0.000002 0.000016 -0.000062
18 H 3.468928 4.194938 -0.107665 -0.000009 0.000008 -0.000004
19 H 3.729449 -3.999040 -0.083756 -0.000004 0.000032 -0.000042
20 H 7.187181 1.763834 -0.130058 -0.000003 0.000019 0.000009
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 2.14 |
----------------------------------------
| WALL | 0.00 | 2.18 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -754.98372380 -5.6D-07 0.00007 0.00002 0.00079 0.00274 258.4
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 1.50993 0.00002
2 Stretch 1 15 1.10127 -0.00003
3 Stretch 1 16 1.10174 -0.00001
4 Stretch 1 17 1.09546 -0.00000
5 Stretch 2 3 1.41679 -0.00002
6 Stretch 2 7 1.41777 -0.00004
7 Stretch 3 4 1.40069 -0.00001
8 Stretch 3 12 1.48740 0.00004
9 Stretch 4 5 1.39955 -0.00003
10 Stretch 4 18 1.09360 0.00000
11 Stretch 5 6 1.40229 0.00001
12 Stretch 5 11 1.36237 0.00007
13 Stretch 6 7 1.39692 0.00002
14 Stretch 6 19 1.09167 -0.00003
15 Stretch 7 8 1.48889 0.00002
16 Stretch 8 9 1.23947 -0.00002
17 Stretch 8 10 1.23870 -0.00004
18 Stretch 11 20 0.97956 0.00002
19 Stretch 12 13 1.23916 -0.00005
20 Stretch 12 14 1.24151 0.00000
21 Bend 1 2 3 123.73277 0.00002
22 Bend 1 2 7 123.24180 -0.00002
23 Bend 2 1 15 111.15029 0.00002
24 Bend 2 1 16 110.26195 0.00000
25 Bend 2 1 17 111.01160 -0.00001
26 Bend 2 3 4 124.26119 0.00001
27 Bend 2 3 12 121.37966 0.00003
28 Bend 2 7 6 124.63973 0.00000
29 Bend 2 7 8 121.57849 -0.00001
30 Bend 3 2 7 112.99452 0.00001
31 Bend 3 4 5 119.77067 0.00001
32 Bend 3 4 18 118.17581 -0.00001
33 Bend 3 12 13 118.29620 0.00001
34 Bend 3 12 14 117.00268 -0.00002
35 Bend 4 3 12 114.35840 -0.00004
36 Bend 4 5 6 118.76278 -0.00001
37 Bend 4 5 11 123.63219 -0.00001
38 Bend 5 4 18 122.05350 0.00000
39 Bend 5 6 7 119.46881 -0.00002
40 Bend 5 6 19 120.45638 0.00000
41 Bend 5 11 20 108.67334 -0.00001
42 Bend 6 5 11 117.60502 0.00002
43 Bend 6 7 8 113.78178 0.00001
44 Bend 7 6 19 120.07093 0.00001
45 Bend 7 8 9 117.95861 0.00001
46 Bend 7 8 10 116.66072 0.00001
47 Bend 9 8 10 125.33442 -0.00002
48 Bend 13 12 14 124.69404 0.00001
49 Bend 15 1 16 106.11011 0.00000
50 Bend 15 1 17 108.40907 -0.00002
51 Bend 16 1 17 109.76226 0.00001
52 Torsion 1 2 3 4 179.05101 0.00000
53 Torsion 1 2 3 12 -1.28077 -0.00001
54 Torsion 1 2 7 6 -175.97496 0.00001
55 Torsion 1 2 7 8 4.01444 0.00001
56 Torsion 2 3 4 5 -2.64566 -0.00001
57 Torsion 2 3 4 18 177.40319 -0.00001
58 Torsion 2 3 12 13 24.47677 0.00002
59 Torsion 2 3 12 14 -156.44576 0.00002
60 Torsion 2 7 6 5 -3.46981 -0.00002
61 Torsion 2 7 6 19 177.24340 0.00000
62 Torsion 2 7 8 9 44.41011 -0.00000
63 Torsion 2 7 8 10 -137.93013 0.00001
64 Torsion 3 2 1 15 48.55796 -0.00001
65 Torsion 3 2 1 16 -68.82722 -0.00002
66 Torsion 3 2 1 17 169.31011 -0.00002
67 Torsion 3 2 7 6 2.06924 0.00001
68 Torsion 3 2 7 8 -177.94136 0.00001
69 Torsion 3 4 5 6 1.19670 0.00000
70 Torsion 3 4 5 11 -178.76044 0.00001
71 Torsion 4 3 2 7 1.01793 0.00000
72 Torsion 4 3 12 13 -155.82423 0.00002
73 Torsion 4 3 12 14 23.25324 0.00001
74 Torsion 4 5 6 7 1.67093 0.00001
75 Torsion 4 5 6 19 -179.04508 -0.00001
76 Torsion 4 5 11 20 -0.02277 0.00000
77 Torsion 5 4 3 12 177.66526 -0.00000
78 Torsion 5 6 7 8 176.54006 -0.00001
79 Torsion 6 5 4 18 -178.85411 -0.00000
80 Torsion 6 5 11 20 -179.98036 0.00001
81 Torsion 6 7 8 9 -135.59942 -0.00001
82 Torsion 6 7 8 10 42.06034 0.00001
83 Torsion 7 2 1 15 -133.60702 -0.00001
84 Torsion 7 2 1 16 109.00780 -0.00002
85 Torsion 7 2 1 17 -12.85487 -0.00002
86 Torsion 7 2 3 12 -179.31385 -0.00001
87 Torsion 7 6 5 11 -178.36934 0.00001
88 Torsion 8 7 6 19 -2.74673 0.00001
89 Torsion 11 5 4 18 1.18876 0.00000
90 Torsion 11 5 6 19 0.91464 -0.00002
91 Torsion 12 3 4 18 -2.28589 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 251.0
Time prior to 1st pass: 251.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837215137 -1.64D+03 3.05D-05 1.26D-05 252.0
d= 0,ls=0.0,diis 2 -754.9837247275 -3.21D-06 4.18D-06 2.74D-07 252.8
d= 0,ls=0.0,diis 3 -754.9837246417 8.58D-08 4.26D-06 1.13D-06 253.8
Total DFT energy = -754.983724641656
One electron energy = -2792.022545544538
Coulomb energy = 1245.653226789331
Exchange-Corr. energy = -95.869291642262
Nuclear repulsion energy = 887.254885755813
Numeric. integr. density = 102.000015734176
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912442D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992557 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136136D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351049 8 N s 111 0.243403 8 N s
122 0.232381 9 O s 137 0.233018 10 O s
126 0.194183 9 O s 141 0.189828 10 O s
106 -0.163739 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134582D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351231 12 N s 171 0.240234 12 N s
182 0.233936 13 O s 197 0.231088 14 O s
186 0.195614 13 O s 201 0.188794 14 O s
166 -0.163535 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009074D+00
MO Center= 3.2D+00, 1.6D-01, -6.5D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469211 11 O s 152 0.437376 11 O s
151 -0.201079 11 O s 62 0.158950 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743500D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316416 9 O s 137 -0.314614 10 O s
126 0.300715 9 O s 141 -0.297576 10 O s
110 -0.218531 8 N pz 108 -0.216779 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721539D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314172 13 O s 197 -0.314303 14 O s
201 -0.309021 14 O s 186 0.306837 13 O s
168 -0.263169 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357380D-01
MO Center= 2.9D-01, 3.0D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202546 7 C s 32 0.201411 3 C s
17 0.194164 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659400D-01
MO Center= 7.0D-02, 1.9D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226133 3 C s 92 -0.222716 7 C s
109 -0.168594 8 N py 169 -0.168616 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392131D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225309 5 C s 17 -0.195047 2 C s
77 0.160527 6 C s 47 0.158724 4 C s
66 0.156031 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863293D-01
MO Center= -7.8D-01, -5.5D-02, -8.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206386 1 C s 6 0.201231 1 C s
111 -0.166749 8 N s 109 -0.165130 8 N py
171 -0.164050 12 N s 17 0.162966 2 C s
169 0.158097 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543928D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240885 4 C s 51 0.216254 4 C s
77 -0.215577 6 C s 64 0.208619 5 C py
81 -0.183330 6 C s 171 -0.179274 12 N s
33 0.151015 3 C px
Vector 25 Occ=2.000000D+00 E=-6.274030D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248232 1 C s 2 0.231024 1 C s
18 -0.195216 2 C px 94 -0.173133 7 C py
34 0.156451 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776039D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267668 11 O px 93 0.187933 7 C px
154 0.181056 11 O py 81 0.168573 6 C s
62 -0.158991 5 C s 6 0.157195 1 C s
221 0.152825 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431738D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317803 12 N s 186 -0.267641 13 O s
201 -0.262200 14 O s 167 0.204401 12 N s
111 -0.185428 8 N s 19 -0.183585 2 C py
141 0.176316 10 O s 197 -0.162903 14 O s
182 -0.160407 13 O s 32 -0.157783 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230456D-01
MO Center= 3.0D-01, -6.1D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259136 10 O s 111 0.243522 8 N s
126 -0.234933 9 O s 186 -0.185807 13 O s
63 -0.177992 5 C px 153 0.160357 11 O px
49 -0.158433 4 C py 107 0.155132 8 N s
Vector 29 Occ=2.000000D+00 E=-5.025850D-01
MO Center= -8.6D-02, -2.3D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216435 8 N px 170 -0.180576 12 N pz
33 -0.174706 3 C px 125 -0.165825 9 O pz
48 0.163613 4 C px 110 -0.162628 8 N pz
126 0.160779 9 O s 64 0.159838 5 C py
Vector 30 Occ=2.000000D+00 E=-4.889827D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244666 12 N py 110 0.233860 8 N pz
201 0.197492 14 O s 108 -0.188116 8 N px
170 -0.169006 12 N pz 200 -0.156817 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831596D-01
MO Center= -1.7D-01, 1.7D+00, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320316 12 N pz 201 0.217058 14 O s
198 0.190530 14 O px 48 0.186252 4 C px
174 0.173763 12 N pz 185 0.165928 13 O pz
169 -0.155267 12 N py 33 -0.154262 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754212D-01
MO Center= -3.8D-01, 9.0D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.231033 12 N pz 126 0.213209 9 O s
109 0.208330 8 N py 19 0.178159 2 C py
123 -0.173518 9 O px 94 -0.169394 7 C py
186 -0.170084 13 O s 183 0.161635 13 O px
49 -0.158743 4 C py 110 0.151362 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677358D-01
MO Center= 6.1D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315078 10 O s 110 -0.269424 8 N pz
139 -0.214253 10 O py 126 -0.192241 9 O s
123 0.181400 9 O px 137 0.157541 10 O s
138 0.154165 10 O px 79 0.151712 6 C py
109 0.150725 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646047D-01
MO Center= 3.6D-02, -6.1D-01, -1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194140 9 O s 108 0.185950 8 N px
168 0.185173 12 N px 186 0.184091 13 O s
141 -0.182790 10 O s 78 -0.168607 6 C px
81 -0.163207 6 C s 183 -0.157825 13 O px
219 -0.153190 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499689D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255955 12 N px 201 -0.236502 14 O s
186 0.227613 13 O s 199 -0.225305 14 O py
183 -0.215617 13 O px 21 0.164347 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374499D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241837 8 N px 78 0.225441 6 C px
93 -0.213536 7 C px 125 -0.192844 9 O pz
153 0.187567 11 O px 19 -0.164937 2 C py
140 -0.165221 10 O pz 64 -0.155567 5 C py
63 -0.153351 5 C px
Vector 37 Occ=2.000000D+00 E=-4.027059D-01
MO Center= 7.2D-01, 5.4D-02, -5.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258530 5 C pz 155 0.257862 11 O pz
5 0.186723 1 C pz 20 0.171087 2 C pz
159 0.167016 11 O pz 80 0.158401 6 C pz
50 0.155155 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923471D-01
MO Center= 9.9D-01, -1.2D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238645 6 C py 154 -0.210600 11 O py
4 0.191135 1 C py 49 0.185337 4 C py
64 -0.161627 5 C py 219 -0.161574 19 H s
153 0.158764 11 O px 217 0.157558 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820856D-01
MO Center= -3.3D-01, 9.3D-02, 6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331602 1 C pz 155 -0.279131 11 O pz
65 -0.214376 5 C pz 159 -0.188018 11 O pz
213 0.175221 16 H s 9 0.166583 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673242D-01
MO Center= -4.3D-01, -2.0D-03, 8.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345072 2 C px 3 0.323598 1 C px
78 -0.201634 6 C px 7 0.184164 1 C px
93 0.171217 7 C px 51 0.157303 4 C s
49 -0.150866 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530062D-01
MO Center= -1.2D+00, -1.2D-01, -9.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.352349 1 C py 215 -0.222439 17 H s
33 0.184610 3 C px 216 -0.184276 17 H s
8 0.170879 1 C py 48 -0.156532 4 C px
154 0.155955 11 O py 211 0.153133 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523681D-01
MO Center= 1.9D+00, -3.0D-02, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.332118 11 O py 64 -0.218544 5 C py
153 -0.218008 11 O px 79 0.204349 6 C py
158 0.203825 11 O py 49 0.194451 4 C py
156 -0.190476 11 O s 51 -0.186099 4 C s
157 -0.165855 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226374D-01
MO Center= 5.1D-01, -3.4D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349091 11 O pz 159 0.252948 11 O pz
95 -0.223542 7 C pz 35 -0.212285 3 C pz
5 0.199319 1 C pz 20 -0.170895 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851621D-01
MO Center= -2.9D-01, 4.2D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.264039 13 O pz 95 0.220823 7 C pz
35 -0.215986 3 C pz 200 -0.198948 14 O pz
50 -0.197722 4 C pz 80 0.188524 6 C pz
189 0.183497 13 O pz 123 0.174973 9 O px
183 0.172185 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837483D-01
MO Center= -4.7D-01, -1.8D+00, -6.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.358060 10 O px 125 0.302736 9 O pz
140 -0.252759 10 O pz 142 0.242332 10 O px
129 0.215102 9 O pz 123 -0.204066 9 O px
144 -0.177771 10 O pz 198 0.150077 14 O px
Vector 46 Occ=2.000000D+00 E=-2.804003D-01
MO Center= -7.0D-01, 1.3D+00, -4.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.347243 14 O pz 185 0.324318 13 O pz
204 -0.242767 14 O pz 198 -0.236333 14 O px
189 0.227281 13 O pz 123 -0.193874 9 O px
140 -0.184177 10 O pz 202 -0.159022 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700647D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322871 9 O py 184 -0.300707 13 O py
199 -0.258357 14 O py 139 0.230118 10 O py
128 0.225701 9 O py 188 -0.208466 13 O py
203 -0.182108 14 O py 143 0.165646 10 O py
36 -0.163459 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600548D-01
MO Center= -6.4D-01, -1.9D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.293050 9 O py 139 0.286052 10 O py
199 0.272858 14 O py 184 0.210866 13 O py
128 0.209007 9 O py 143 0.205582 10 O py
198 -0.200437 14 O px 203 0.194306 14 O py
94 0.179942 7 C py 34 0.168723 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451235D-01
MO Center= -8.5D-01, 1.4D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.430220 13 O py 198 0.326738 14 O px
188 0.291565 13 O py 202 0.227062 14 O px
124 0.215461 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433657D-01
MO Center= -3.4D-01, -1.2D+00, -4.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.312364 9 O py 138 -0.250721 10 O px
139 -0.218603 10 O py 128 0.211775 9 O py
140 -0.208561 10 O pz 80 0.199250 6 C pz
184 -0.199879 13 O py 142 -0.172149 10 O px
125 -0.160898 9 O pz 198 -0.152960 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302934D-01
MO Center= 9.6D-01, -2.5D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338513 11 O pz 20 0.295328 2 C pz
159 0.267294 11 O pz 65 -0.242752 5 C pz
50 -0.224340 4 C pz 24 0.207000 2 C pz
80 -0.186552 6 C pz 54 -0.176307 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303036D-01
MO Center= -1.9D-01, 7.6D-01, -1.2D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313351 12 N pz 185 -0.265420 13 O pz
200 -0.249613 14 O pz 54 -0.240363 4 C pz
80 0.240057 6 C pz 84 0.238609 6 C pz
174 0.235969 12 N pz 50 -0.227594 4 C pz
189 -0.219349 13 O pz 204 -0.210584 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217369D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300133 8 N pz 108 -0.262431 8 N px
114 0.253392 8 N pz 140 -0.237667 10 O pz
125 -0.231261 9 O pz 170 0.230356 12 N pz
20 -0.223370 2 C pz 24 -0.210668 2 C pz
123 0.203699 9 O px 144 -0.195248 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.615542D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418470 7 C pz 95 0.394642 7 C pz
54 0.359876 4 C pz 50 0.282693 4 C pz
39 -0.213066 3 C pz 24 -0.203788 2 C pz
84 -0.202353 6 C pz 35 -0.191553 3 C pz
65 -0.191943 5 C pz 110 -0.191519 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.151551D-02
MO Center= 4.7D-01, 5.6D-01, 4.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375781 5 C pz 65 0.367218 5 C pz
39 -0.349221 3 C pz 35 -0.327708 3 C pz
84 -0.314119 6 C pz 24 0.301307 2 C pz
20 0.285137 2 C pz 170 0.265477 12 N pz
80 -0.242671 6 C pz 174 0.202897 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.315096D-03
MO Center= 3.5D+00, 1.1D+00, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285586 20 H s 156 -0.958159 11 O s
53 -0.577223 4 C py 218 0.490633 18 H s
158 -0.434861 11 O py 66 -0.354390 5 C s
154 -0.305623 11 O py 67 0.288187 5 C px
68 -0.250279 5 C py 38 0.188552 3 C py
Vector 57 Occ=0.000000D+00 E= 2.888847D-02
MO Center= 4.1D-01, 2.5D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.808883 8 N s 171 0.793313 12 N s
218 0.639782 18 H s 96 -0.634151 7 C s
220 0.605777 19 H s 66 -0.558845 5 C s
36 -0.538366 3 C s 6 0.529785 1 C s
156 0.323801 11 O s 51 -0.321018 4 C s
Vector 58 Occ=0.000000D+00 E= 6.871238D-02
MO Center= 4.9D-01, 8.2D-02, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.583227 16 H s 69 0.451864 5 C pz
54 -0.429678 4 C pz 84 -0.426301 6 C pz
39 0.354794 3 C pz 65 0.356529 5 C pz
99 0.332141 7 C pz 9 -0.321295 1 C pz
218 0.311818 18 H s 80 -0.284824 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.344504D-02
MO Center= 7.4D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962455 18 H s 212 0.866641 15 H s
6 -0.797435 1 C s 111 -0.689719 8 N s
171 0.546524 12 N s 220 -0.542836 19 H s
53 -0.502284 4 C py 51 -0.484358 4 C s
81 0.385384 6 C s 8 -0.369528 1 C py
Vector 60 Occ=0.000000D+00 E= 9.392888D-02
MO Center= 2.9D-01, -4.7D-01, 1.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.335970 19 H s 6 -1.057067 1 C s
83 0.757484 6 C py 171 -0.704630 12 N s
38 0.647476 3 C py 216 0.572536 17 H s
218 0.552927 18 H s 82 -0.536562 6 C px
214 0.526922 16 H s 212 0.460747 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047214D-01
MO Center= -1.2D+00, 2.0D-01, 4.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.571350 1 C s 212 -1.105473 15 H s
214 -1.001668 16 H s 111 -0.862049 8 N s
218 0.782797 18 H s 8 0.466488 1 C py
7 -0.405481 1 C px 171 -0.397390 12 N s
21 -0.392682 2 C s 53 -0.385545 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389555D-01
MO Center= -1.7D+00, -2.5D-01, -9.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.554063 17 H s 6 -0.928792 1 C s
96 0.915905 7 C s 8 0.891781 1 C py
171 0.891528 12 N s 36 -0.774934 3 C s
212 -0.514668 15 H s 51 0.460564 4 C s
220 -0.403565 19 H s 82 0.385785 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469406D-01
MO Center= -1.2D+00, 4.2D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.184340 16 H s 212 -1.120373 15 H s
9 -1.050486 1 C pz 51 -0.857081 4 C s
218 0.730771 18 H s 81 0.560123 6 C s
220 -0.549255 19 H s 96 -0.515834 7 C s
171 -0.436060 12 N s 111 0.387569 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488379D-01
MO Center= -1.1D-01, -6.3D-01, 7.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.157271 8 N s 220 -1.133502 19 H s
81 0.912161 6 C s 214 -0.887991 16 H s
51 -0.791390 4 C s 83 -0.747225 6 C py
218 0.692351 18 H s 9 0.680262 1 C pz
98 0.655963 7 C py 171 -0.617999 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679498D-01
MO Center= 7.8D-01, 4.3D-01, 7.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.382279 2 C px 67 1.232714 5 C px
7 1.057114 1 C px 6 0.946964 1 C s
218 0.935341 18 H s 53 -0.779060 4 C py
83 0.759021 6 C py 38 0.754383 3 C py
98 -0.717995 7 C py 222 -0.597260 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693749D-01
MO Center= 1.9D-02, 7.5D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.882362 2 C s 66 1.765465 5 C s
36 -0.950658 3 C s 96 -0.874296 7 C s
7 -0.844035 1 C px 81 -0.720918 6 C s
82 -0.675452 6 C px 52 -0.597199 4 C px
171 0.584464 12 N s 6 -0.551608 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027823D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066171 8 N py 82 0.929474 6 C px
98 0.879620 7 C py 6 -0.839356 1 C s
141 0.744375 10 O s 111 -0.737464 8 N s
97 0.718640 7 C px 126 0.676224 9 O s
68 0.665567 5 C py 22 -0.648391 2 C px
Vector 68 Occ=0.000000D+00 E= 2.117949D-01
MO Center= -9.1D-01, 1.7D+00, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.946831 12 N s 173 0.909552 12 N py
186 -0.814881 13 O s 36 0.748250 3 C s
81 0.739207 6 C s 37 -0.679741 3 C px
6 0.675199 1 C s 201 -0.649068 14 O s
66 -0.613607 5 C s 51 0.584258 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318084D-01
MO Center= 2.1D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966483 5 C s 22 1.626587 2 C px
36 -1.599260 3 C s 6 1.549465 1 C s
7 1.262576 1 C px 83 -1.253906 6 C py
52 -1.216553 4 C px 37 -1.168879 3 C px
21 -1.053064 2 C s 67 -0.919049 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410645D-01
MO Center= 2.2D-01, -4.4D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.938357 7 C s 82 1.379321 6 C px
36 -1.066402 3 C s 97 1.010101 7 C px
81 -0.895610 6 C s 53 -0.797084 4 C py
218 0.786704 18 H s 51 0.758806 4 C s
66 -0.753679 5 C s 52 -0.725496 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620537D-01
MO Center= 1.5D-01, 7.7D-01, -6.3D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.580656 5 C s 96 -1.359706 7 C s
82 -0.932715 6 C px 38 -0.753221 3 C py
201 0.745367 14 O s 156 -0.672964 11 O s
172 -0.640727 12 N px 22 -0.632362 2 C px
98 0.627081 7 C py 173 -0.612879 12 N py
Vector 72 Occ=0.000000D+00 E= 2.739864D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.857389 3 C s 52 1.076013 4 C px
96 -0.885129 7 C s 114 0.864478 8 N pz
126 0.862312 9 O s 23 -0.843385 2 C py
112 0.774361 8 N px 66 -0.716445 5 C s
141 -0.705541 10 O s 81 -0.654065 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401798D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.637086 6 C s 97 -1.724736 7 C px
51 -1.561967 4 C s 23 1.539249 2 C py
68 1.482935 5 C py 36 -1.223212 3 C s
37 1.042671 3 C px 83 0.827771 6 C py
113 -0.761470 8 N py 141 -0.735138 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717348D-01
MO Center= 4.8D-03, -5.5D-02, -5.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.949759 4 C s 22 3.014627 2 C px
81 2.996557 6 C s 96 -2.933984 7 C s
66 -2.913476 5 C s 67 2.861091 5 C px
37 -2.688002 3 C px 36 -2.659907 3 C s
83 2.482696 6 C py 98 -2.431519 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818081D-01
MO Center= -3.7D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.609040 2 C s 38 2.953658 3 C py
22 2.643814 2 C px 66 -1.984990 5 C s
98 -1.864157 7 C py 37 1.821585 3 C px
52 1.568137 4 C px 23 1.533218 2 C py
53 -1.379838 4 C py 172 -1.369267 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869938D-01
MO Center= 5.6D-01, 1.3D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.056595 7 C px 23 2.936464 2 C py
82 -2.921710 6 C px 68 -2.432778 5 C py
52 2.047123 4 C px 53 -1.761568 4 C py
37 1.647242 3 C px 98 1.374203 7 C py
38 1.284941 3 C py 83 -1.160892 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374531D-01
MO Center= 3.1D-01, -6.4D-02, -5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.431207 2 C py 20 0.425087 2 C pz
37 -0.425055 3 C px 95 0.426809 7 C pz
50 0.415355 4 C pz 80 0.378359 6 C pz
35 0.366542 3 C pz 99 -0.365364 7 C pz
97 0.341014 7 C px 65 0.333271 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470041D-01
MO Center= -7.6D-01, 2.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.258920 7 C s 36 1.194846 3 C s
38 1.034566 3 C py 173 0.962154 12 N py
37 -0.883842 3 C px 113 0.863452 8 N py
97 0.800337 7 C px 98 0.795288 7 C py
8 0.608763 1 C py 23 -0.563644 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489842D-01
MO Center= 3.0D-01, -5.2D-02, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.149839 2 C s 96 0.779304 7 C s
98 -0.775391 7 C py 22 0.719142 2 C px
66 0.581214 5 C s 113 -0.554258 8 N py
36 0.527840 3 C s 38 0.521517 3 C py
92 -0.523732 7 C s 32 -0.462743 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753129D-01
MO Center= 8.8D-01, -2.4D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.301558 5 C px 81 1.545898 6 C s
51 1.502113 4 C s 36 -1.399981 3 C s
156 -1.136151 11 O s 96 -1.071994 7 C s
53 -0.971388 4 C py 83 0.927158 6 C py
82 -0.841833 6 C px 21 0.621817 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850525D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.959965 5 C px 9 0.846110 1 C pz
96 -0.737643 7 C s 53 -0.654318 4 C py
51 0.650814 4 C s 38 0.617968 3 C py
81 0.589497 6 C s 82 -0.467099 6 C px
98 0.455095 7 C py 156 -0.449314 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955292D-01
MO Center= 2.3D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856157 7 C py 52 0.625838 4 C px
21 -0.521643 2 C s 7 0.495591 1 C px
96 0.497498 7 C s 38 -0.483990 3 C py
37 0.448110 3 C px 113 0.440087 8 N py
36 0.428270 3 C s 82 0.412646 6 C px
Vector 83 Occ=0.000000D+00 E= 5.111099D-01
MO Center= 5.3D-01, 5.0D-03, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.612127 6 C pz 80 0.559136 6 C pz
51 -0.487969 4 C s 54 0.418186 4 C pz
52 0.385815 4 C px 81 -0.377050 6 C s
35 -0.373010 3 C pz 82 0.372047 6 C px
50 -0.367527 4 C pz 173 -0.355473 12 N py
center of mass
--------------
x = 0.03074969 y = -0.00962894 z = -0.06198255
moments of inertia (a.u.)
------------------
3188.860278017604 29.564535577993 8.430216826292
29.564535577993 1914.674617643070 -78.676908448729
8.430216826292 -78.676908448729 4904.916231706469
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.221847 -0.702152 -0.702152 2.626152
1 0 1 0 0.483030 0.328841 0.328841 -0.174652
1 0 0 1 0.034766 3.066121 3.066121 -6.097475
2 2 0 0 -52.154265 -518.491592 -518.491592 984.828920
2 1 1 0 4.649314 6.232134 6.232134 -7.814953
2 1 0 1 -0.613167 2.733305 2.733305 -6.079776
2 0 2 0 -71.500976 -818.817952 -818.817952 1566.134929
2 0 1 1 0.149716 -19.554906 -19.554906 39.259528
2 0 0 2 -58.771117 -55.810898 -55.810898 52.850679
Line search:
step= 1.00 grad=-6.8D-07 hess=-1.6D-07 energy= -754.983725 mode=accept
new step= 1.00 predicted energy= -754.983725
--------
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 C 6.0000 -2.29725391 -0.07194391 0.05132007
2 C 6.0000 -0.78965404 -0.02319873 -0.01680300
3 C 6.0000 -0.03939654 1.17834028 0.00634264
4 C 6.0000 1.35946410 1.23555636 -0.03643290
5 C 6.0000 2.10328475 0.05016918 -0.05166533
6 C 6.0000 1.42074825 -1.17480203 -0.04889108
7 C 6.0000 0.02394871 -1.18332120 -0.06578222
8 N 7.0000 -0.56714084 -2.54763505 -0.14248320
9 O 8.0000 -1.50682559 -2.73045040 -0.92985814
10 O 8.0000 -0.04218986 -3.42126057 0.56164270
11 O 8.0000 3.46507870 0.01402013 -0.06859266
12 N 7.0000 -0.70577644 2.50659391 0.07381135
13 O 8.0000 -1.84422699 2.56876574 0.55910410
14 O 8.0000 -0.06387896 3.48130685 -0.34951140
15 H 1.0000 -2.75045259 0.62962752 -0.66643147
16 H 1.0000 -2.64452665 0.24342443 1.04817852
17 H 1.0000 -2.66794796 -1.07912145 -0.16822094
18 H 1.0000 1.83565810 2.21982933 -0.05633131
19 H 1.0000 1.97363244 -2.11610355 -0.04388125
20 H 1.0000 3.80325140 0.93335610 -0.07006154
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2548857558
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6261524298 -0.1746518920 -6.0974751534
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 253.9
Time prior to 1st pass: 253.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837247073 -1.64D+03 1.03D-05 4.90D-07 254.9
d= 0,ls=0.0,diis 2 -754.9837235900 1.12D-06 8.56D-06 1.12D-05 255.8
d= 0,ls=0.0,diis 3 -754.9837247584 -1.17D-06 3.57D-07 5.49D-09 256.8
d= 0,ls=0.0,diis 4 -754.9837247587 -3.66D-10 1.62D-07 2.44D-09 257.7
Total DFT energy = -754.983724758722
One electron energy = -2792.021915435599
Coulomb energy = 1245.652594706077
Exchange-Corr. energy = -95.869289785013
Nuclear repulsion energy = 887.254885755813
Numeric. integr. density = 102.000015733639
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912446D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136136D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351050 8 N s 111 0.243405 8 N s
122 0.232351 9 O s 137 0.233047 10 O s
126 0.194155 9 O s 141 0.189855 10 O s
106 -0.163739 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134581D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351231 12 N s 171 0.240234 12 N s
182 0.233966 13 O s 197 0.231057 14 O s
186 0.195643 13 O s 201 0.188764 14 O s
166 -0.163535 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009074D+00
MO Center= 3.2D+00, 1.6D-01, -6.5D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469211 11 O s 152 0.437376 11 O s
151 -0.201079 11 O s 62 0.158951 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743497D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316424 9 O s 137 -0.314604 10 O s
126 0.300720 9 O s 141 -0.297571 10 O s
110 -0.218530 8 N pz 108 -0.216782 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721524D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314163 13 O s 197 -0.314312 14 O s
201 -0.309025 14 O s 186 0.306832 13 O s
168 -0.263170 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357396D-01
MO Center= 2.9D-01, 3.0D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202553 7 C s 32 0.201406 3 C s
17 0.194166 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659407D-01
MO Center= 7.0D-02, 1.9D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226138 3 C s 92 -0.222713 7 C s
109 -0.168592 8 N py 169 -0.168619 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392150D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225308 5 C s 17 -0.195047 2 C s
77 0.160528 6 C s 47 0.158724 4 C s
66 0.156031 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863307D-01
MO Center= -7.8D-01, -5.5D-02, -8.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206389 1 C s 6 0.201236 1 C s
111 -0.166748 8 N s 109 -0.165125 8 N py
171 -0.164048 12 N s 17 0.162960 2 C s
169 0.158105 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543933D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240885 4 C s 51 0.216253 4 C s
77 -0.215578 6 C s 64 0.208620 5 C py
81 -0.183331 6 C s 171 -0.179276 12 N s
33 0.151017 3 C px
Vector 25 Occ=2.000000D+00 E=-6.274050D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248231 1 C s 2 0.231022 1 C s
18 -0.195216 2 C px 94 -0.173138 7 C py
34 0.156454 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776049D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267670 11 O px 93 0.187937 7 C px
154 0.181057 11 O py 81 0.168571 6 C s
62 -0.158995 5 C s 6 0.157192 1 C s
221 0.152826 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431743D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317801 12 N s 186 -0.267674 13 O s
201 -0.262154 14 O s 167 0.204400 12 N s
111 -0.185433 8 N s 19 -0.183587 2 C py
141 0.176342 10 O s 197 -0.162880 14 O s
182 -0.160424 13 O s 32 -0.157785 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230462D-01
MO Center= 3.0D-01, -6.1D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259187 10 O s 111 0.243522 8 N s
126 -0.234878 9 O s 186 -0.185834 13 O s
63 -0.177985 5 C px 153 0.160347 11 O px
49 -0.158431 4 C py 107 0.155132 8 N s
Vector 29 Occ=2.000000D+00 E=-5.025838D-01
MO Center= -8.6D-02, -2.3D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216438 8 N px 170 -0.180567 12 N pz
33 -0.174680 3 C px 125 -0.165804 9 O pz
48 0.163591 4 C px 110 -0.162711 8 N pz
126 0.160737 9 O s 64 0.159831 5 C py
Vector 30 Occ=2.000000D+00 E=-4.889814D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244609 12 N py 110 0.233835 8 N pz
201 0.197385 14 O s 108 -0.188074 8 N px
170 -0.169206 12 N pz 200 -0.156832 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831574D-01
MO Center= -1.7D-01, 1.7D+00, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320243 12 N pz 201 0.217131 14 O s
198 0.190557 14 O px 48 0.186287 4 C px
174 0.173727 12 N pz 185 0.165952 13 O pz
169 -0.155353 12 N py 33 -0.154310 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754205D-01
MO Center= -3.8D-01, 9.0D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.231010 12 N pz 126 0.213146 9 O s
109 0.208410 8 N py 19 0.178176 2 C py
123 -0.173472 9 O px 94 -0.169413 7 C py
186 -0.170105 13 O s 183 0.161671 13 O px
49 -0.158704 4 C py 110 0.151329 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677402D-01
MO Center= 6.0D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315020 10 O s 110 -0.269450 8 N pz
139 -0.214266 10 O py 126 -0.192347 9 O s
123 0.181450 9 O px 137 0.157508 10 O s
138 0.154149 10 O px 79 0.151712 6 C py
109 0.150682 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646063D-01
MO Center= 3.6D-02, -6.1D-01, -1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194251 9 O s 108 0.186002 8 N px
168 0.185137 12 N px 186 0.183989 13 O s
141 -0.182705 10 O s 78 -0.168593 6 C px
81 -0.163243 6 C s 183 -0.157752 13 O px
219 -0.153196 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499676D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255943 12 N px 201 -0.236588 14 O s
186 0.227551 13 O s 199 -0.225319 14 O py
183 -0.215581 13 O px 21 0.164350 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374505D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241855 8 N px 78 0.225422 6 C px
93 -0.213526 7 C px 125 -0.192847 9 O pz
153 0.187557 11 O px 19 -0.164938 2 C py
140 -0.165221 10 O pz 64 -0.155561 5 C py
63 -0.153347 5 C px
Vector 37 Occ=2.000000D+00 E=-4.027071D-01
MO Center= 7.2D-01, 5.4D-02, -5.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258522 5 C pz 155 0.257850 11 O pz
5 0.186738 1 C pz 20 0.171094 2 C pz
159 0.167008 11 O pz 80 0.158401 6 C pz
50 0.155148 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923480D-01
MO Center= 9.9D-01, -1.2D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238638 6 C py 154 -0.210598 11 O py
4 0.191143 1 C py 49 0.185336 4 C py
64 -0.161624 5 C py 219 -0.161571 19 H s
153 0.158760 11 O px 217 0.157555 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820876D-01
MO Center= -3.3D-01, 9.3D-02, 6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331600 1 C pz 155 -0.279136 11 O pz
65 -0.214385 5 C pz 159 -0.188020 11 O pz
213 0.175220 16 H s 9 0.166581 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.673261D-01
MO Center= -4.3D-01, -2.0D-03, 8.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345071 2 C px 3 0.323598 1 C px
78 -0.201636 6 C px 7 0.184164 1 C px
93 0.171224 7 C px 51 0.157285 4 C s
49 -0.150866 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530084D-01
MO Center= -1.2D+00, -1.2D-01, -9.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.352456 1 C py 215 -0.222477 17 H s
33 0.184555 3 C px 216 -0.184292 17 H s
8 0.170950 1 C py 48 -0.156360 4 C px
154 0.155527 11 O py 211 0.153224 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523694D-01
MO Center= 1.9D+00, -3.0D-02, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.332330 11 O py 64 -0.218567 5 C py
153 -0.218142 11 O px 79 0.204300 6 C py
158 0.203953 11 O py 49 0.194407 4 C py
156 -0.190586 11 O s 51 -0.186140 4 C s
157 -0.165953 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226394D-01
MO Center= 5.1D-01, -3.5D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349089 11 O pz 159 0.252946 11 O pz
95 -0.223552 7 C pz 35 -0.212276 3 C pz
5 0.199312 1 C pz 20 -0.170900 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851644D-01
MO Center= -2.8D-01, 4.2D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.264018 13 O pz 95 0.220943 7 C pz
35 -0.216145 3 C pz 50 -0.197853 4 C pz
200 -0.198836 14 O pz 80 0.188625 6 C pz
189 0.183479 13 O pz 123 0.174598 9 O px
183 0.172209 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837489D-01
MO Center= -4.7D-01, -1.8D+00, -6.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.357975 10 O px 125 0.302906 9 O pz
140 -0.253074 10 O pz 142 0.242273 10 O px
129 0.215215 9 O pz 123 -0.204421 9 O px
144 -0.177993 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803959D-01
MO Center= -7.0D-01, 1.3D+00, -4.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.347230 14 O pz 185 0.324301 13 O pz
204 -0.242758 14 O pz 198 -0.236409 14 O px
189 0.227271 13 O pz 123 -0.193829 9 O px
140 -0.184122 10 O pz 202 -0.159073 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700621D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322741 9 O py 184 -0.300895 13 O py
199 -0.258273 14 O py 139 0.230225 10 O py
128 0.225617 9 O py 188 -0.208590 13 O py
203 -0.182056 14 O py 143 0.165718 10 O py
36 -0.163420 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600523D-01
MO Center= -6.4D-01, -1.9D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292840 9 O py 139 0.286132 10 O py
199 0.272808 14 O py 184 0.211146 13 O py
128 0.208866 9 O py 143 0.205634 10 O py
198 -0.200305 14 O px 203 0.194276 14 O py
94 0.179938 7 C py 34 0.168740 3 C py
Vector 49 Occ=2.000000D+00 E=-2.451241D-01
MO Center= -8.4D-01, 1.4D+00, 7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.429969 13 O py 198 0.326857 14 O px
188 0.291385 13 O py 202 0.227144 14 O px
124 0.215616 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433667D-01
MO Center= -3.4D-01, -1.2D+00, -4.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.312557 9 O py 138 -0.250580 10 O px
139 -0.218331 10 O py 128 0.211920 9 O py
140 -0.208482 10 O pz 80 0.199276 6 C pz
184 -0.199836 13 O py 142 -0.172052 10 O px
125 -0.160894 9 O pz 198 -0.153141 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302939D-01
MO Center= 9.6D-01, -2.5D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338505 11 O pz 20 0.295325 2 C pz
159 0.267287 11 O pz 65 -0.242745 5 C pz
50 -0.224351 4 C pz 24 0.206999 2 C pz
80 -0.186528 6 C pz 54 -0.176315 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303032D-01
MO Center= -1.9D-01, 7.6D-01, -1.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313329 12 N pz 185 -0.265378 13 O pz
200 -0.249628 14 O pz 54 -0.240369 4 C pz
80 0.240059 6 C pz 84 0.238613 6 C pz
174 0.235948 12 N pz 50 -0.227598 4 C pz
189 -0.219312 13 O pz 204 -0.210598 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217371D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300119 8 N pz 108 -0.262419 8 N px
114 0.253380 8 N pz 140 -0.237634 10 O pz
125 -0.231274 9 O pz 170 0.230379 12 N pz
20 -0.223377 2 C pz 24 -0.210674 2 C pz
123 0.203707 9 O px 144 -0.195220 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.615656D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418473 7 C pz 95 0.394647 7 C pz
54 0.359872 4 C pz 50 0.282694 4 C pz
39 -0.213020 3 C pz 24 -0.203826 2 C pz
84 -0.202325 6 C pz 35 -0.191512 3 C pz
65 -0.191976 5 C pz 110 -0.191522 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.151631D-02
MO Center= 4.7D-01, 5.6D-01, 4.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375762 5 C pz 65 0.367200 5 C pz
39 -0.349240 3 C pz 35 -0.327727 3 C pz
84 -0.314138 6 C pz 24 0.301281 2 C pz
20 0.285114 2 C pz 170 0.265497 12 N pz
80 -0.242684 6 C pz 174 0.202912 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.316030D-03
MO Center= 3.5D+00, 1.1D+00, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285588 20 H s 156 -0.958164 11 O s
53 -0.577211 4 C py 218 0.490615 18 H s
158 -0.434861 11 O py 66 -0.354379 5 C s
154 -0.305622 11 O py 67 0.288188 5 C px
68 -0.250277 5 C py 38 0.188548 3 C py
Vector 57 Occ=0.000000D+00 E= 2.888770D-02
MO Center= 4.1D-01, 2.5D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.808907 8 N s 171 0.793289 12 N s
218 0.639745 18 H s 96 -0.634165 7 C s
220 0.605810 19 H s 66 -0.558845 5 C s
36 -0.538358 3 C s 6 0.529799 1 C s
156 0.323780 11 O s 51 -0.320997 4 C s
Vector 58 Occ=0.000000D+00 E= 6.871121D-02
MO Center= 4.9D-01, 8.2D-02, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.583243 16 H s 69 0.451866 5 C pz
54 -0.429684 4 C pz 84 -0.426298 6 C pz
39 0.354796 3 C pz 65 0.356532 5 C pz
99 0.332137 7 C pz 9 -0.321306 1 C pz
218 0.311775 18 H s 80 -0.284823 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.344383D-02
MO Center= 7.4D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962394 18 H s 212 0.866684 15 H s
6 -0.797448 1 C s 111 -0.689655 8 N s
171 0.546612 12 N s 220 -0.542882 19 H s
53 -0.502244 4 C py 51 -0.484354 4 C s
81 0.385394 6 C s 8 -0.369558 1 C py
Vector 60 Occ=0.000000D+00 E= 9.392699D-02
MO Center= 2.9D-01, -4.7D-01, 1.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.335979 19 H s 6 -1.057183 1 C s
83 0.757484 6 C py 171 -0.704553 12 N s
38 0.647454 3 C py 216 0.572545 17 H s
218 0.552883 18 H s 82 -0.536583 6 C px
214 0.526986 16 H s 212 0.460835 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047197D-01
MO Center= -1.2D+00, 2.0D-01, 4.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.571250 1 C s 212 -1.105417 15 H s
214 -1.001618 16 H s 111 -0.862105 8 N s
218 0.782840 18 H s 8 0.466476 1 C py
7 -0.405465 1 C px 171 -0.397335 12 N s
21 -0.392670 2 C s 53 -0.385579 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389540D-01
MO Center= -1.7D+00, -2.6D-01, -9.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.554111 17 H s 6 -0.928809 1 C s
96 0.915871 7 C s 8 0.891799 1 C py
171 0.891463 12 N s 36 -0.774861 3 C s
212 -0.514638 15 H s 51 0.460480 4 C s
220 -0.403707 19 H s 82 0.385830 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469383D-01
MO Center= -1.2D+00, 4.2D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.184654 16 H s 212 -1.120482 15 H s
9 -1.050723 1 C pz 51 -0.856810 4 C s
218 0.730518 18 H s 81 0.559789 6 C s
220 -0.548870 19 H s 96 -0.515653 7 C s
171 -0.435883 12 N s 111 0.387185 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488367D-01
MO Center= -1.1D-01, -6.3D-01, 7.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.157384 8 N s 220 -1.133606 19 H s
81 0.912344 6 C s 214 -0.887598 16 H s
51 -0.791725 4 C s 83 -0.747296 6 C py
218 0.692652 18 H s 9 0.679910 1 C pz
98 0.656020 7 C py 171 -0.618244 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679494D-01
MO Center= 7.8D-01, 4.2D-01, 7.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.382550 2 C px 67 1.232565 5 C px
7 1.057981 1 C px 6 0.947548 1 C s
218 0.935174 18 H s 53 -0.779329 4 C py
83 0.759181 6 C py 38 0.754294 3 C py
98 -0.717705 7 C py 222 -0.597246 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693739D-01
MO Center= 2.1D-02, 7.5D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.881952 2 C s 66 1.765489 5 C s
36 -0.950781 3 C s 96 -0.874245 7 C s
7 -0.842955 1 C px 81 -0.720568 6 C s
82 -0.675526 6 C px 52 -0.597474 4 C px
171 0.584448 12 N s 6 -0.550662 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027817D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066180 8 N py 82 0.929463 6 C px
98 0.879584 7 C py 6 -0.839387 1 C s
141 0.744419 10 O s 111 -0.737458 8 N s
97 0.718668 7 C px 126 0.676155 9 O s
68 0.665598 5 C py 22 -0.648429 2 C px
Vector 68 Occ=0.000000D+00 E= 2.117949D-01
MO Center= -9.1D-01, 1.7D+00, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.946817 12 N s 173 0.909491 12 N py
186 -0.814959 13 O s 36 0.748167 3 C s
81 0.739167 6 C s 37 -0.679788 3 C px
6 0.675208 1 C s 201 -0.648976 14 O s
66 -0.613456 5 C s 51 0.584296 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318073D-01
MO Center= 2.1D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966517 5 C s 22 1.626546 2 C px
36 -1.599258 3 C s 6 1.549408 1 C s
7 1.262549 1 C px 83 -1.253941 6 C py
52 -1.216510 4 C px 37 -1.168820 3 C px
21 -1.053021 2 C s 67 -0.919072 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410627D-01
MO Center= 2.2D-01, -4.4D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.938494 7 C s 82 1.379406 6 C px
36 -1.066363 3 C s 97 1.010120 7 C px
81 -0.895673 6 C s 53 -0.797086 4 C py
218 0.786702 18 H s 51 0.758731 4 C s
66 -0.753799 5 C s 52 -0.725420 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620536D-01
MO Center= 1.5D-01, 7.7D-01, -6.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.580616 5 C s 96 -1.359480 7 C s
82 -0.932606 6 C px 38 -0.753226 3 C py
201 0.745482 14 O s 156 -0.672969 11 O s
172 -0.640701 12 N px 22 -0.632440 2 C px
98 0.627136 7 C py 173 -0.612991 12 N py
Vector 72 Occ=0.000000D+00 E= 2.739870D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.857438 3 C s 52 1.076025 4 C px
96 -0.885143 7 C s 114 0.864471 8 N pz
126 0.862377 9 O s 23 -0.843409 2 C py
112 0.774379 8 N px 66 -0.716432 5 C s
141 -0.705445 10 O s 81 -0.654063 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401785D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.637053 6 C s 97 -1.724759 7 C px
51 -1.561992 4 C s 23 1.539280 2 C py
68 1.482899 5 C py 36 -1.223189 3 C s
37 1.042703 3 C px 83 0.827724 6 C py
113 -0.761437 8 N py 141 -0.735121 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717336D-01
MO Center= 4.7D-03, -5.5D-02, -5.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.949747 4 C s 22 3.014700 2 C px
81 2.996608 6 C s 96 -2.934002 7 C s
66 -2.913534 5 C s 67 2.861114 5 C px
37 -2.687887 3 C px 36 -2.659967 3 C s
83 2.482675 6 C py 98 -2.431518 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818070D-01
MO Center= -3.7D-02, 1.4D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.608928 2 C s 38 2.953682 3 C py
22 2.643703 2 C px 66 -1.984932 5 C s
98 -1.863982 7 C py 37 1.821815 3 C px
52 1.568359 4 C px 23 1.533506 2 C py
53 -1.379911 4 C py 172 -1.369287 12 N px
Vector 76 Occ=0.000000D+00 E= 3.869923D-01
MO Center= 5.6D-01, 1.3D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.056500 7 C px 23 2.936343 2 C py
82 -2.921631 6 C px 68 -2.432749 5 C py
52 2.047065 4 C px 53 -1.761388 4 C py
37 1.647166 3 C px 98 1.374432 7 C py
38 1.284664 3 C py 83 -1.161025 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374520D-01
MO Center= 3.1D-01, -6.5D-02, -5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.431265 2 C py 20 0.425087 2 C pz
37 -0.425156 3 C px 95 0.426816 7 C pz
50 0.415317 4 C pz 80 0.378357 6 C pz
35 0.366519 3 C pz 99 -0.365367 7 C pz
97 0.341090 7 C px 65 0.333253 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470023D-01
MO Center= -7.6D-01, 2.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.259274 7 C s 36 1.194546 3 C s
38 1.034238 3 C py 173 0.961861 12 N py
37 -0.883788 3 C px 113 0.863718 8 N py
97 0.800293 7 C px 98 0.795600 7 C py
8 0.608807 1 C py 23 -0.563617 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489834D-01
MO Center= 3.0D-01, -5.1D-02, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.149949 2 C s 96 0.778600 7 C s
98 -0.775027 7 C py 22 0.719239 2 C px
66 0.581176 5 C s 113 -0.553794 8 N py
36 0.528442 3 C s 38 0.522012 3 C py
92 -0.523579 7 C s 32 -0.462938 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753118D-01
MO Center= 8.8D-01, -2.4D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.301600 5 C px 81 1.545954 6 C s
51 1.502172 4 C s 36 -1.400039 3 C s
156 -1.136165 11 O s 96 -1.072037 7 C s
53 -0.971427 4 C py 83 0.927167 6 C py
82 -0.841898 6 C px 21 0.621832 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850523D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.959912 5 C px 9 0.846131 1 C pz
96 -0.737653 7 C s 53 -0.654291 4 C py
51 0.650777 4 C s 38 0.617984 3 C py
81 0.589430 6 C s 82 -0.467067 6 C px
98 0.455117 7 C py 156 -0.449287 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955281D-01
MO Center= 2.3D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856247 7 C py 52 0.625906 4 C px
21 -0.521644 2 C s 7 0.495572 1 C px
96 0.497446 7 C s 38 -0.483950 3 C py
37 0.448222 3 C px 113 0.440121 8 N py
36 0.428210 3 C s 82 0.412544 6 C px
Vector 83 Occ=0.000000D+00 E= 5.111095D-01
MO Center= 5.3D-01, 4.9D-03, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.612152 6 C pz 80 0.559141 6 C pz
51 -0.487914 4 C s 54 0.418217 4 C pz
52 0.385898 4 C px 81 -0.376991 6 C s
35 -0.373015 3 C pz 82 0.371894 6 C px
50 -0.367571 4 C pz 173 -0.355466 12 N py
center of mass
--------------
x = 0.03074969 y = -0.00962894 z = -0.06198255
moments of inertia (a.u.)
------------------
3188.860278017604 29.564535577993 8.430216826292
29.564535577993 1914.674617643070 -78.676908448729
8.430216826292 -78.676908448729 4904.916231706469
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.221981 -0.702086 -0.702086 2.626152
1 0 1 0 0.483701 0.329176 0.329176 -0.174652
1 0 0 1 0.033947 3.065711 3.065711 -6.097475
2 2 0 0 -52.155045 -518.491982 -518.491982 984.828920
2 1 1 0 4.654821 6.234887 6.234887 -7.814953
2 1 0 1 -0.611620 2.734078 2.734078 -6.079776
2 0 2 0 -71.499524 -818.817227 -818.817227 1566.134929
2 0 1 1 0.150796 -19.554366 -19.554366 39.259528
2 0 0 2 -58.770622 -55.810651 -55.810651 52.850679
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341180 -0.135954 0.096981 -0.000013 0.000079 0.000010
2 C -1.492230 -0.043839 -0.031753 0.000072 0.000053 -0.000047
3 C -0.074449 2.226740 0.011986 0.000005 -0.000152 -0.000037
4 C 2.569015 2.334863 -0.068848 0.000005 -0.000025 0.000021
5 C 3.974632 0.094806 -0.097633 -0.000088 0.000029 -0.000003
6 C 2.684825 -2.220054 -0.092391 0.000006 -0.000055 0.000032
7 C 0.045257 -2.236153 -0.124310 -0.000064 0.000035 0.000041
8 N -1.071741 -4.814332 -0.269254 0.000055 0.000086 -0.000057
9 O -2.847487 -5.159803 -1.757177 -0.000046 -0.000027 -0.000013
10 O -0.079727 -6.465245 1.061351 -0.000000 -0.000067 0.000041
11 O 6.548049 0.026494 -0.129621 0.000071 -0.000003 0.000014
12 N -1.333724 4.736776 0.139483 -0.000094 0.000104 0.000031
13 O -3.485084 4.854263 1.056554 0.000082 0.000016 0.000007
14 O -0.120714 6.578716 -0.660481 -0.000001 -0.000039 -0.000024
15 H -5.197602 1.189823 -1.259373 -0.000009 -0.000045 0.000033
16 H -4.997431 0.460005 1.980770 0.000005 -0.000065 0.000002
17 H -5.041691 -2.039244 -0.317891 0.000002 0.000009 -0.000033
18 H 3.468891 4.194869 -0.106451 -0.000005 0.000006 -0.000007
19 H 3.729625 -3.998856 -0.082924 0.000016 0.000041 0.000001
20 H 7.187103 1.763787 -0.132397 0.000001 0.000021 -0.000009
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.14 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -754.98372476 -9.6D-07 0.00008 0.00002 0.00104 0.00361 268.2
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 1.50993 0.00002
2 Stretch 1 15 1.10125 -0.00005
3 Stretch 1 16 1.10172 -0.00002
4 Stretch 1 17 1.09545 -0.00000
5 Stretch 2 3 1.41673 -0.00005
6 Stretch 2 7 1.41783 -0.00003
7 Stretch 3 4 1.40068 -0.00002
8 Stretch 3 12 1.48757 0.00008
9 Stretch 4 5 1.39952 -0.00005
10 Stretch 4 18 1.09359 0.00000
11 Stretch 5 6 1.40229 -0.00000
12 Stretch 5 11 1.36238 0.00007
13 Stretch 6 7 1.39693 0.00002
14 Stretch 6 19 1.09168 -0.00003
15 Stretch 7 8 1.48883 0.00001
16 Stretch 8 9 1.23951 0.00005
17 Stretch 8 10 1.23879 0.00007
18 Stretch 11 20 0.97956 0.00002
19 Stretch 12 13 1.23913 -0.00007
20 Stretch 12 14 1.24149 -0.00002
21 Bend 1 2 3 123.73810 0.00004
22 Bend 1 2 7 123.23658 -0.00004
23 Bend 2 1 15 111.15697 0.00003
24 Bend 2 1 16 110.26156 0.00000
25 Bend 2 1 17 111.00883 -0.00001
26 Bend 2 3 4 124.26537 0.00001
27 Bend 2 3 12 121.38514 0.00004
28 Bend 2 7 6 124.63717 -0.00001
29 Bend 2 7 8 121.58504 -0.00000
30 Bend 3 2 7 112.99389 0.00000
31 Bend 3 4 5 119.77044 0.00002
32 Bend 3 4 18 118.17676 -0.00001
33 Bend 3 12 13 118.30274 0.00002
34 Bend 3 12 14 116.99736 -0.00003
35 Bend 4 3 12 114.34896 -0.00006
36 Bend 4 5 6 118.76281 -0.00000
37 Bend 4 5 11 123.63261 -0.00001
38 Bend 5 4 18 122.05278 -0.00001
39 Bend 5 6 7 119.47137 -0.00002
40 Bend 5 6 19 120.44592 -0.00001
41 Bend 5 11 20 108.67481 -0.00000
42 Bend 6 5 11 117.60458 0.00002
43 Bend 6 7 8 113.77778 0.00001
44 Bend 7 6 19 120.07979 0.00003
45 Bend 7 8 9 117.96039 0.00001
46 Bend 7 8 10 116.66178 0.00002
47 Bend 9 8 10 125.33173 -0.00002
48 Bend 13 12 14 124.69285 0.00001
49 Bend 15 1 16 106.11976 0.00000
50 Bend 15 1 17 108.41216 -0.00002
51 Bend 16 1 17 109.74627 -0.00001
52 Torsion 1 2 3 4 179.01952 -0.00000
53 Torsion 1 2 3 12 -1.26277 -0.00000
54 Torsion 1 2 7 6 -175.99385 0.00001
55 Torsion 1 2 7 8 4.04492 0.00001
56 Torsion 2 3 4 5 -2.60903 -0.00001
57 Torsion 2 3 4 18 177.42808 -0.00000
58 Torsion 2 3 12 13 24.39735 0.00002
59 Torsion 2 3 12 14 -156.52259 0.00002
60 Torsion 2 7 6 5 -3.40744 -0.00001
61 Torsion 2 7 6 19 177.21174 -0.00000
62 Torsion 2 7 8 9 44.35764 -0.00001
63 Torsion 2 7 8 10 -137.97872 0.00001
64 Torsion 3 2 1 15 48.66820 -0.00000
65 Torsion 3 2 1 16 -68.73279 -0.00003
66 Torsion 3 2 1 17 169.42691 -0.00001
67 Torsion 3 2 7 6 2.03418 0.00001
68 Torsion 3 2 7 8 -177.92705 0.00001
69 Torsion 3 4 5 6 1.18777 0.00000
70 Torsion 3 4 5 11 -178.78079 0.00000
71 Torsion 4 3 2 7 1.00294 0.00000
72 Torsion 4 3 12 13 -155.85872 0.00002
73 Torsion 4 3 12 14 23.22134 0.00002
74 Torsion 4 5 6 7 1.63349 0.00000
75 Torsion 4 5 6 19 -178.98800 -0.00000
76 Torsion 4 5 11 20 -0.12551 -0.00000
77 Torsion 5 4 3 12 177.65548 -0.00001
78 Torsion 5 6 7 8 176.55647 -0.00001
79 Torsion 6 5 4 18 -178.85083 0.00000
80 Torsion 6 5 11 20 179.90559 -0.00000
81 Torsion 6 7 8 9 -135.60750 -0.00001
82 Torsion 6 7 8 10 42.05614 0.00001
83 Torsion 7 2 1 15 -133.51482 -0.00000
84 Torsion 7 2 1 16 109.08419 -0.00003
85 Torsion 7 2 1 17 -12.75612 -0.00001
86 Torsion 7 2 3 12 -179.27934 -0.00000
87 Torsion 7 6 5 11 -178.39605 0.00000
88 Torsion 8 7 6 19 -2.82435 -0.00000
89 Torsion 11 5 4 18 1.18061 -0.00000
90 Torsion 11 5 6 19 0.98246 -0.00000
91 Torsion 12 3 4 18 -2.30741 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 260.5
Time prior to 1st pass: 260.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837181405 -1.64D+03 4.09D-05 2.71D-05 261.4
d= 0,ls=0.0,diis 2 -754.9837251513 -7.01D-06 5.32D-06 6.47D-07 262.4
d= 0,ls=0.0,diis 3 -754.9837251187 3.26D-08 5.66D-06 9.86D-07 263.3
Total DFT energy = -754.983725118709
One electron energy = -2792.028836918679
Coulomb energy = 1245.656415131716
Exchange-Corr. energy = -95.869279835606
Nuclear repulsion energy = 887.257976503859
Numeric. integr. density = 102.000015955149
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912418D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136177D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351068 8 N s 111 0.243415 8 N s
122 0.232245 9 O s 137 0.233149 10 O s
126 0.194077 9 O s 141 0.189935 10 O s
106 -0.163750 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134551D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351236 12 N s 171 0.240193 12 N s
182 0.233964 13 O s 197 0.231084 14 O s
186 0.195662 13 O s 201 0.188764 14 O s
166 -0.163533 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009110D+00
MO Center= 3.2D+00, 1.6D-01, -6.5D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469212 11 O s 152 0.437381 11 O s
151 -0.201081 11 O s 62 0.158955 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743808D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316462 9 O s 137 -0.314550 10 O s
126 0.300746 9 O s 141 -0.297531 10 O s
110 -0.218461 8 N pz 108 -0.216903 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721208D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314171 13 O s 197 -0.314304 14 O s
201 -0.309096 14 O s 186 0.306913 13 O s
168 -0.263420 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357197D-01
MO Center= 2.9D-01, 2.6D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202585 7 C s 32 0.201359 3 C s
17 0.194126 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659346D-01
MO Center= 7.0D-02, 1.9D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226150 3 C s 92 -0.222691 7 C s
109 -0.168637 8 N py 169 -0.168599 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392021D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225331 5 C s 17 -0.195029 2 C s
77 0.160545 6 C s 47 0.158666 4 C s
66 0.156050 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863248D-01
MO Center= -7.8D-01, -5.4D-02, -8.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206405 1 C s 6 0.201260 1 C s
111 -0.166722 8 N s 109 -0.165113 8 N py
171 -0.164073 12 N s 17 0.163015 2 C s
169 0.158110 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543868D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240906 4 C s 51 0.216319 4 C s
77 -0.215543 6 C s 64 0.208634 5 C py
81 -0.183276 6 C s 171 -0.179326 12 N s
33 0.151002 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273856D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248166 1 C s 2 0.230988 1 C s
18 -0.195195 2 C px 94 -0.173126 7 C py
34 0.156438 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776152D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267702 11 O px 93 0.187944 7 C px
154 0.181048 11 O py 81 0.168592 6 C s
62 -0.158907 5 C s 6 0.157240 1 C s
221 0.152833 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431687D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317831 12 N s 186 -0.267738 13 O s
201 -0.262178 14 O s 167 0.204419 12 N s
111 -0.185361 8 N s 19 -0.183511 2 C py
141 0.176350 10 O s 197 -0.162887 14 O s
182 -0.160440 13 O s 32 -0.157789 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230370D-01
MO Center= 3.0D-01, -6.2D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259548 10 O s 111 0.243742 8 N s
126 -0.235017 9 O s 186 -0.185736 13 O s
63 -0.177977 5 C px 153 0.160353 11 O px
49 -0.158382 4 C py 107 0.155275 8 N s
Vector 29 Occ=2.000000D+00 E=-5.025617D-01
MO Center= -8.5D-02, -2.4D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216650 8 N px 170 -0.180261 12 N pz
33 -0.174701 3 C px 125 -0.165770 9 O pz
48 0.163645 4 C px 110 -0.163495 8 N pz
64 0.159893 5 C py 126 0.160226 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889805D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244452 12 N py 110 0.233733 8 N pz
201 0.197579 14 O s 108 -0.187664 8 N px
170 -0.170025 12 N pz 200 -0.156915 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831594D-01
MO Center= -1.7D-01, 1.7D+00, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320624 12 N pz 201 0.217126 14 O s
198 0.190537 14 O px 48 0.186155 4 C px
174 0.173921 12 N pz 185 0.166240 13 O pz
169 -0.155718 12 N py 33 -0.154295 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754291D-01
MO Center= -3.8D-01, 8.7D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.230640 12 N pz 126 0.213108 9 O s
109 0.208757 8 N py 19 0.178336 2 C py
123 -0.173379 9 O px 94 -0.169588 7 C py
186 -0.169899 13 O s 183 0.161350 13 O px
49 -0.158755 4 C py 110 0.151119 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677466D-01
MO Center= 5.8D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315374 10 O s 110 -0.269643 8 N pz
139 -0.214655 10 O py 126 -0.193212 9 O s
123 0.181869 9 O px 137 0.157664 10 O s
138 0.154209 10 O px 79 0.151372 6 C py
109 0.150793 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646025D-01
MO Center= 3.7D-02, -6.0D-01, -1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194011 9 O s 108 0.185914 8 N px
168 0.185493 12 N px 186 0.184350 13 O s
141 -0.181661 10 O s 78 -0.168428 6 C px
81 -0.163417 6 C s 183 -0.158252 13 O px
219 -0.153385 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499526D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255980 12 N px 201 -0.236585 14 O s
186 0.227557 13 O s 199 -0.225579 14 O py
183 -0.215983 13 O px 21 0.164422 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374573D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241887 8 N px 78 0.225502 6 C px
93 -0.213594 7 C px 125 -0.192853 9 O pz
153 0.187552 11 O px 19 -0.164876 2 C py
140 -0.165183 10 O pz 64 -0.155534 5 C py
63 -0.153372 5 C px
Vector 37 Occ=2.000000D+00 E=-4.027011D-01
MO Center= 7.3D-01, 5.4D-02, -6.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258793 5 C pz 155 0.258252 11 O pz
5 0.186323 1 C pz 20 0.170891 2 C pz
159 0.167273 11 O pz 80 0.158488 6 C pz
50 0.155179 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923385D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238549 6 C py 154 -0.210761 11 O py
4 0.191195 1 C py 49 0.185326 4 C py
64 -0.161526 5 C py 219 -0.161546 19 H s
153 0.158774 11 O px 217 0.157583 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820711D-01
MO Center= -3.4D-01, 9.2D-02, 6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331991 1 C pz 155 -0.278910 11 O pz
65 -0.214082 5 C pz 159 -0.187877 11 O pz
213 0.175484 16 H s 9 0.166760 1 C pz
20 0.150148 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.673034D-01
MO Center= -4.3D-01, -1.5D-03, 8.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345105 2 C px 3 0.323675 1 C px
78 -0.201539 6 C px 7 0.184208 1 C px
93 0.171107 7 C px 51 0.157348 4 C s
49 -0.151045 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530039D-01
MO Center= -1.2D+00, -1.1D-01, -9.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.351187 1 C py 215 -0.222085 17 H s
33 0.185283 3 C px 216 -0.184113 17 H s
8 0.170158 1 C py 154 0.160077 11 O py
48 -0.158296 4 C px 211 0.152019 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523651D-01
MO Center= 1.9D+00, -3.3D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.330108 11 O py 64 -0.218460 5 C py
153 -0.216574 11 O px 79 0.204918 6 C py
158 0.202609 11 O py 49 0.195014 4 C py
156 -0.189425 11 O s 51 -0.185688 4 C s
157 -0.164814 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226352D-01
MO Center= 5.1D-01, -3.5D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349017 11 O pz 159 0.252897 11 O pz
95 -0.223620 7 C pz 35 -0.212193 3 C pz
5 0.199363 1 C pz 20 -0.170816 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851479D-01
MO Center= -2.8D-01, 4.2D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.264855 13 O pz 95 0.220957 7 C pz
35 -0.216290 3 C pz 50 -0.198048 4 C pz
200 -0.198982 14 O pz 80 0.188658 6 C pz
189 0.184065 13 O pz 123 0.173821 9 O px
183 0.171853 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837469D-01
MO Center= -4.7D-01, -1.8D+00, -6.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.357937 10 O px 125 0.303670 9 O pz
140 -0.254186 10 O pz 142 0.242237 10 O px
129 0.215733 9 O pz 123 -0.205415 9 O px
144 -0.178775 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803824D-01
MO Center= -7.0D-01, 1.3D+00, -4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.347927 14 O pz 185 0.324370 13 O pz
204 -0.243232 14 O pz 198 -0.236296 14 O px
189 0.227321 13 O pz 123 -0.193350 9 O px
140 -0.183563 10 O pz 202 -0.159007 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700585D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322379 9 O py 184 -0.300671 13 O py
199 -0.258287 14 O py 139 0.230398 10 O py
128 0.225379 9 O py 188 -0.208429 13 O py
203 -0.182051 14 O py 143 0.165838 10 O py
36 -0.163628 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600480D-01
MO Center= -6.3D-01, -1.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292252 9 O py 139 0.286497 10 O py
199 0.272910 14 O py 184 0.210628 13 O py
128 0.208471 9 O py 143 0.205879 10 O py
198 -0.200787 14 O px 203 0.194317 14 O py
94 0.179979 7 C py 34 0.168720 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450949D-01
MO Center= -8.5D-01, 1.4D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.430939 13 O py 198 0.327289 14 O px
188 0.292042 13 O py 202 0.227443 14 O px
124 0.215255 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433813D-01
MO Center= -3.4D-01, -1.3D+00, -4.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.313654 9 O py 138 -0.250740 10 O px
139 -0.217979 10 O py 128 0.212696 9 O py
140 -0.208505 10 O pz 80 0.199537 6 C pz
184 -0.199074 13 O py 142 -0.172172 10 O px
125 -0.161012 9 O pz 198 -0.152583 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302894D-01
MO Center= 9.6D-01, -2.6D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338412 11 O pz 20 0.295302 2 C pz
159 0.267215 11 O pz 65 -0.242756 5 C pz
50 -0.224480 4 C pz 24 0.206986 2 C pz
80 -0.186323 6 C pz 54 -0.176423 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303094D-01
MO Center= -1.9D-01, 7.6D-01, -1.2D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313735 12 N pz 185 -0.265749 13 O pz
200 -0.249945 14 O pz 54 -0.240395 4 C pz
80 0.240102 6 C pz 84 0.238638 6 C pz
174 0.236184 12 N pz 50 -0.227624 4 C pz
189 -0.219630 13 O pz 204 -0.210902 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217304D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300354 8 N pz 108 -0.262444 8 N px
114 0.253531 8 N pz 140 -0.237764 10 O pz
125 -0.231520 9 O pz 170 0.230297 12 N pz
20 -0.223416 2 C pz 24 -0.210819 2 C pz
123 0.203794 9 O px 144 -0.195330 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.612527D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418531 7 C pz 95 0.394781 7 C pz
54 0.359993 4 C pz 50 0.282776 4 C pz
39 -0.211325 3 C pz 24 -0.205345 2 C pz
84 -0.200831 6 C pz 65 -0.193736 5 C pz
69 -0.191146 5 C pz 110 -0.191798 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.149433D-02
MO Center= 4.7D-01, 5.6D-01, 4.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.374926 5 C pz 65 0.366322 5 C pz
39 -0.350206 3 C pz 35 -0.328598 3 C pz
84 -0.315171 6 C pz 24 0.300169 2 C pz
20 0.284161 2 C pz 170 0.266634 12 N pz
80 -0.243441 6 C pz 174 0.203908 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.307151D-03
MO Center= 3.5D+00, 1.1D+00, -6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285619 20 H s 156 -0.958235 11 O s
53 -0.577074 4 C py 218 0.490498 18 H s
158 -0.434845 11 O py 66 -0.354189 5 C s
154 -0.305612 11 O py 67 0.288153 5 C px
68 -0.250248 5 C py 38 0.188500 3 C py
Vector 57 Occ=0.000000D+00 E= 2.891073D-02
MO Center= 4.1D-01, 2.6D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.808810 8 N s 171 0.793485 12 N s
218 0.639701 18 H s 96 -0.634107 7 C s
220 0.605746 19 H s 66 -0.558930 5 C s
36 -0.537979 3 C s 6 0.529726 1 C s
156 0.323766 11 O s 51 -0.320879 4 C s
Vector 58 Occ=0.000000D+00 E= 6.873097D-02
MO Center= 4.9D-01, 8.2D-02, 2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.582740 16 H s 69 0.451738 5 C pz
54 -0.429748 4 C pz 84 -0.426203 6 C pz
39 0.354822 3 C pz 65 0.356462 5 C pz
99 0.332203 7 C pz 9 -0.321438 1 C pz
218 0.310046 18 H s 80 -0.284776 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.345907D-02
MO Center= 7.3D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962259 18 H s 212 0.866632 15 H s
6 -0.797914 1 C s 111 -0.689917 8 N s
171 0.546218 12 N s 220 -0.542744 19 H s
53 -0.502602 4 C py 51 -0.483989 4 C s
81 0.385741 6 C s 8 -0.369628 1 C py
Vector 60 Occ=0.000000D+00 E= 9.392571D-02
MO Center= 2.9D-01, -4.7D-01, 2.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.335930 19 H s 6 -1.055855 1 C s
83 0.757253 6 C py 171 -0.704383 12 N s
38 0.647161 3 C py 216 0.572230 17 H s
218 0.553951 18 H s 82 -0.536624 6 C px
214 0.526388 16 H s 212 0.459889 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047452D-01
MO Center= -1.2D+00, 2.0D-01, 4.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.572022 1 C s 212 -1.105953 15 H s
214 -1.001443 16 H s 111 -0.862599 8 N s
218 0.782763 18 H s 8 0.466611 1 C py
7 -0.405447 1 C px 171 -0.396307 12 N s
21 -0.393684 2 C s 53 -0.385573 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389873D-01
MO Center= -1.7D+00, -2.6D-01, -9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.557599 17 H s 6 -0.929673 1 C s
96 0.916698 7 C s 8 0.891698 1 C py
171 0.891930 12 N s 36 -0.774288 3 C s
212 -0.503628 15 H s 51 0.463647 4 C s
220 -0.404671 19 H s 82 0.386142 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469710D-01
MO Center= -1.2D+00, 4.2D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.182989 16 H s 212 -1.124041 15 H s
9 -1.049839 1 C pz 51 -0.854473 4 C s
218 0.729138 18 H s 81 0.559505 6 C s
220 -0.553634 19 H s 96 -0.509924 7 C s
171 -0.429256 12 N s 111 0.391136 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488577D-01
MO Center= -1.1D-01, -6.2D-01, 7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.155510 8 N s 220 -1.130835 19 H s
81 0.912896 6 C s 214 -0.890342 16 H s
51 -0.792809 4 C s 83 -0.745290 6 C py
218 0.693405 18 H s 9 0.681845 1 C pz
98 0.655183 7 C py 171 -0.621640 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679618D-01
MO Center= 7.8D-01, 4.2D-01, 7.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.382049 2 C px 67 1.233128 5 C px
7 1.056933 1 C px 6 0.946707 1 C s
218 0.935049 18 H s 53 -0.779046 4 C py
83 0.759835 6 C py 38 0.753843 3 C py
98 -0.718583 7 C py 222 -0.597411 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693663D-01
MO Center= 1.9D-02, 7.5D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.881915 2 C s 66 1.765475 5 C s
36 -0.950170 3 C s 96 -0.874110 7 C s
7 -0.843757 1 C px 81 -0.721138 6 C s
82 -0.675691 6 C px 52 -0.596928 4 C px
171 0.583515 12 N s 6 -0.551730 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027954D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066316 8 N py 82 0.930377 6 C px
98 0.879106 7 C py 6 -0.840870 1 C s
141 0.744811 10 O s 111 -0.738801 8 N s
97 0.719488 7 C px 126 0.676709 9 O s
68 0.665828 5 C py 22 -0.649082 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118096D-01
MO Center= -9.1D-01, 1.7D+00, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.947520 12 N s 173 0.909774 12 N py
186 -0.815323 13 O s 36 0.748951 3 C s
81 0.738338 6 C s 37 -0.679916 3 C px
6 0.672451 1 C s 201 -0.649341 14 O s
66 -0.613200 5 C s 51 0.583962 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318283D-01
MO Center= 2.0D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966693 5 C s 22 1.626743 2 C px
36 -1.598178 3 C s 6 1.549706 1 C s
7 1.262848 1 C px 83 -1.253953 6 C py
52 -1.216355 4 C px 37 -1.169098 3 C px
21 -1.053681 2 C s 67 -0.918839 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410767D-01
MO Center= 2.2D-01, -4.3D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.935756 7 C s 82 1.377770 6 C px
36 -1.067548 3 C s 97 1.009837 7 C px
81 -0.896203 6 C s 53 -0.796929 4 C py
218 0.787112 18 H s 51 0.759190 4 C s
66 -0.750223 5 C s 52 -0.726650 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620108D-01
MO Center= 1.5D-01, 7.7D-01, -7.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.581469 5 C s 96 -1.364176 7 C s
82 -0.934689 6 C px 38 -0.753223 3 C py
201 0.745069 14 O s 156 -0.672291 11 O s
172 -0.641556 12 N px 22 -0.631923 2 C px
98 0.626540 7 C py 173 -0.612956 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740022D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.856029 3 C s 52 1.076506 4 C px
96 -0.882325 7 C s 114 0.864393 8 N pz
126 0.862356 9 O s 23 -0.842131 2 C py
112 0.774372 8 N px 66 -0.720525 5 C s
141 -0.706061 10 O s 81 -0.654284 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401894D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.638023 6 C s 97 -1.725200 7 C px
51 -1.560971 4 C s 23 1.539697 2 C py
68 1.482536 5 C py 36 -1.224004 3 C s
37 1.042705 3 C px 83 0.828495 6 C py
113 -0.761975 8 N py 141 -0.735587 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717532D-01
MO Center= 4.9D-03, -5.5D-02, -5.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950279 4 C s 22 3.013899 2 C px
81 2.996278 6 C s 96 -2.933779 7 C s
66 -2.912993 5 C s 67 2.861678 5 C px
37 -2.687955 3 C px 36 -2.659725 3 C s
83 2.482199 6 C py 98 -2.430841 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818455D-01
MO Center= -3.6D-02, 1.4D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.606780 2 C s 38 2.958547 3 C py
22 2.643623 2 C px 66 -1.985539 5 C s
98 -1.859280 7 C py 37 1.828234 3 C px
52 1.576082 4 C px 23 1.544290 2 C py
53 -1.386265 4 C py 172 -1.371292 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870063D-01
MO Center= 5.6D-01, 1.3D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.054911 7 C px 23 2.931095 2 C py
82 -2.920260 6 C px 68 -2.430981 5 C py
52 2.041982 4 C px 53 -1.756180 4 C py
37 1.641679 3 C px 98 1.381773 7 C py
38 1.274299 3 C py 83 -1.163811 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374552D-01
MO Center= 3.1D-01, -6.4D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.429506 2 C py 20 0.425072 2 C pz
95 0.426836 7 C pz 37 -0.424055 3 C px
50 0.415559 4 C pz 80 0.378544 6 C pz
35 0.366630 3 C pz 99 -0.365427 7 C pz
97 0.339709 7 C px 65 0.333515 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470579D-01
MO Center= -7.6D-01, 2.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.256891 7 C s 36 1.196519 3 C s
38 1.037337 3 C py 173 0.963412 12 N py
37 -0.883380 3 C px 113 0.863192 8 N py
97 0.800679 7 C px 98 0.795270 7 C py
8 0.607569 1 C py 23 -0.562633 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489853D-01
MO Center= 3.0D-01, -5.5D-02, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.150489 2 C s 96 0.781407 7 C s
98 -0.778020 7 C py 22 0.719388 2 C px
66 0.580994 5 C s 113 -0.555852 8 N py
36 0.524995 3 C s 92 -0.524330 7 C s
38 0.519639 3 C py 32 -0.461980 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753211D-01
MO Center= 8.8D-01, -2.4D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.302340 5 C px 81 1.544826 6 C s
51 1.502893 4 C s 36 -1.398469 3 C s
156 -1.136682 11 O s 96 -1.072613 7 C s
53 -0.972029 4 C py 83 0.926190 6 C py
82 -0.841616 6 C px 21 0.620457 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850515D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958846 5 C px 9 0.845971 1 C pz
96 -0.736829 7 C s 53 -0.653597 4 C py
51 0.649050 4 C s 38 0.616264 3 C py
81 0.588940 6 C s 82 -0.466566 6 C px
98 0.455907 7 C py 156 -0.448946 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955757D-01
MO Center= 2.3D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.855478 7 C py 52 0.627085 4 C px
21 -0.521768 2 C s 96 0.499942 7 C s
7 0.496295 1 C px 38 -0.484791 3 C py
37 0.449264 3 C px 113 0.439668 8 N py
36 0.429252 3 C s 82 0.414107 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110823D-01
MO Center= 5.3D-01, 3.9D-03, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.613105 6 C pz 80 0.559704 6 C pz
51 -0.486896 4 C s 54 0.418705 4 C pz
52 0.385297 4 C px 81 -0.377797 6 C s
35 -0.373217 3 C pz 82 0.371382 6 C px
50 -0.367835 4 C pz 173 -0.354429 12 N py
center of mass
--------------
x = 0.03075758 y = -0.00958063 z = -0.06182854
moments of inertia (a.u.)
------------------
3188.778335150359 29.585596640455 8.318919150387
29.585596640455 1914.591010709615 -78.922487522723
8.318919150387 -78.922487522723 4905.294664206504
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.220181 -0.703382 -0.703382 2.626944
1 0 1 0 0.483745 0.326971 0.326971 -0.170196
1 0 0 1 0.031620 3.057379 3.057379 -6.083139
2 2 0 0 -52.155063 -518.540098 -518.540098 984.925132
2 1 1 0 4.660122 6.242662 6.242662 -7.825203
2 1 0 1 -0.618809 2.705266 2.705266 -6.029340
2 0 2 0 -71.513514 -818.871537 -818.871537 1566.229561
2 0 1 1 0.152282 -19.615319 -19.615319 39.382921
2 0 0 2 -58.763880 -55.738236 -55.738236 52.712592
Line search:
step= 1.00 grad=-6.5D-07 hess= 2.9D-07 energy= -754.983725 mode=accept
new step= 1.00 predicted energy= -754.983725
--------
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 C 6.0000 -2.29730789 -0.07199591 0.05117552
2 C 6.0000 -0.78972785 -0.02318004 -0.01696824
3 C 6.0000 -0.03944551 1.17838596 0.00618786
4 C 6.0000 1.35945575 1.23557044 -0.03601594
5 C 6.0000 2.10327566 0.05016387 -0.05163920
6 C 6.0000 1.42069459 -1.17477975 -0.04953986
7 C 6.0000 0.02391780 -1.18336287 -0.06568603
8 N 7.0000 -0.56708220 -2.54764844 -0.14232468
9 O 8.0000 -1.50700054 -2.73045996 -0.92937533
10 O 8.0000 -0.04174910 -3.42123262 0.56145811
11 O 8.0000 3.46501524 0.01390166 -0.06850509
12 N 7.0000 -0.70576717 2.50670198 0.07406300
13 O 8.0000 -1.84510686 2.56858548 0.55735183
14 O 8.0000 -0.06300067 3.48184162 -0.34700267
15 H 1.0000 -2.75047346 0.62827794 -0.66790143
16 H 1.0000 -2.64464264 0.24513618 1.04744733
17 H 1.0000 -2.66789900 -1.07964939 -0.16633140
18 H 1.0000 1.83572121 2.21981596 -0.05545682
19 H 1.0000 1.97359618 -2.11609044 -0.04401847
20 H 1.0000 3.80332256 0.93317126 -0.07146554
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2579765039
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6269439541 -0.1701963766 -6.0831386347
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 263.5
Time prior to 1st pass: 263.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837250606 -1.64D+03 1.86D-05 1.57D-06 264.4
d= 0,ls=0.0,diis 2 -754.9837213928 3.67D-06 1.55D-05 3.63D-05 265.3
d= 0,ls=0.0,diis 3 -754.9837252194 -3.83D-06 9.91D-07 6.83D-08 266.3
d= 0,ls=0.0,diis 4 -754.9837252265 -7.16D-09 2.74D-07 5.12D-09 267.2
Total DFT energy = -754.983725226546
One electron energy = -2792.028443388283
Coulomb energy = 1245.656094394117
Exchange-Corr. energy = -95.869352736239
Nuclear repulsion energy = 887.257976503859
Numeric. integr. density = 102.000015955215
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912434D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136175D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351063 8 N s 111 0.243411 8 N s
122 0.232321 9 O s 137 0.233076 10 O s
126 0.194147 9 O s 141 0.189869 10 O s
106 -0.163748 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134555D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351240 12 N s 171 0.240199 12 N s
182 0.233968 13 O s 197 0.231073 14 O s
186 0.195666 13 O s 201 0.188753 14 O s
166 -0.163534 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009096D+00
MO Center= 3.2D+00, 1.6D-01, -6.5D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469209 11 O s 152 0.437377 11 O s
151 -0.201080 11 O s 62 0.158957 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743810D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316441 9 O s 137 -0.314574 10 O s
126 0.300735 9 O s 141 -0.297544 10 O s
110 -0.218457 8 N pz 108 -0.216898 8 N px
Vector 19 Occ=2.000000D+00 E=-9.721219D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314166 13 O s 197 -0.314304 14 O s
201 -0.309093 14 O s 186 0.306908 13 O s
168 -0.263425 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357276D-01
MO Center= 2.9D-01, 2.7D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202579 7 C s 32 0.201376 3 C s
17 0.194153 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659385D-01
MO Center= 7.0D-02, 1.9D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226149 3 C s 92 -0.222701 7 C s
109 -0.168641 8 N py 169 -0.168607 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392072D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225318 5 C s 17 -0.195039 2 C s
77 0.160552 6 C s 47 0.158685 4 C s
66 0.156042 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863321D-01
MO Center= -7.8D-01, -5.4D-02, -8.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206395 1 C s 6 0.201255 1 C s
111 -0.166723 8 N s 109 -0.165132 8 N py
171 -0.164080 12 N s 17 0.162985 2 C s
169 0.158126 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543872D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240905 4 C s 51 0.216321 4 C s
77 -0.215553 6 C s 64 0.208626 5 C py
81 -0.183285 6 C s 171 -0.179317 12 N s
33 0.151009 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273943D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248180 1 C s 2 0.230996 1 C s
18 -0.195208 2 C px 94 -0.173132 7 C py
34 0.156457 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776138D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267694 11 O px 93 0.187948 7 C px
154 0.181039 11 O py 81 0.168568 6 C s
62 -0.158936 5 C s 6 0.157212 1 C s
221 0.152831 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431709D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317823 12 N s 186 -0.267723 13 O s
201 -0.262165 14 O s 167 0.204412 12 N s
111 -0.185384 8 N s 19 -0.183547 2 C py
141 0.176314 10 O s 197 -0.162878 14 O s
182 -0.160432 13 O s 32 -0.157789 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230365D-01
MO Center= 3.0D-01, -6.2D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259394 10 O s 111 0.243706 8 N s
126 -0.235106 9 O s 186 -0.185772 13 O s
63 -0.177990 5 C px 153 0.160376 11 O px
49 -0.158378 4 C py 107 0.155250 8 N s
Vector 29 Occ=2.000000D+00 E=-5.025647D-01
MO Center= -8.5D-02, -2.4D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216695 8 N px 170 -0.180294 12 N pz
33 -0.174704 3 C px 125 -0.165858 9 O pz
48 0.163648 4 C px 110 -0.163355 8 N pz
64 0.159892 5 C py 126 0.160361 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889802D-01
MO Center= -2.9D-01, 2.4D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244411 12 N py 110 0.233768 8 N pz
201 0.197497 14 O s 108 -0.187668 8 N px
170 -0.170124 12 N pz 200 -0.156910 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831641D-01
MO Center= -1.7D-01, 1.7D+00, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320569 12 N pz 201 0.217188 14 O s
198 0.190557 14 O px 48 0.186189 4 C px
174 0.173891 12 N pz 185 0.166221 13 O pz
169 -0.155782 12 N py 33 -0.154334 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754392D-01
MO Center= -3.8D-01, 8.6D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.230614 12 N pz 126 0.213336 9 O s
109 0.208557 8 N py 19 0.178345 2 C py
123 -0.173651 9 O px 94 -0.169549 7 C py
186 -0.169886 13 O s 183 0.161333 13 O px
49 -0.158695 4 C py 110 0.151483 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677394D-01
MO Center= 6.0D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315403 10 O s 110 -0.269415 8 N pz
139 -0.214483 10 O py 126 -0.192680 9 O s
123 0.181560 9 O px 137 0.157688 10 O s
138 0.154269 10 O px 79 0.151470 6 C py
109 0.150982 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646034D-01
MO Center= 3.7D-02, -6.1D-01, -1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193918 9 O s 108 0.185887 8 N px
168 0.185449 12 N px 186 0.184306 13 O s
141 -0.182067 10 O s 78 -0.168483 6 C px
81 -0.163359 6 C s 183 -0.158229 13 O px
219 -0.153331 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499533D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255992 12 N px 201 -0.236630 14 O s
186 0.227563 13 O s 199 -0.225592 14 O py
183 -0.215981 13 O px 21 0.164419 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374592D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241864 8 N px 78 0.225484 6 C px
93 -0.213567 7 C px 125 -0.192849 9 O pz
153 0.187553 11 O px 19 -0.164878 2 C py
140 -0.165195 10 O pz 64 -0.155543 5 C py
63 -0.153376 5 C px
Vector 37 Occ=2.000000D+00 E=-4.027023D-01
MO Center= 7.3D-01, 5.4D-02, -6.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258686 5 C pz 155 0.258098 11 O pz
5 0.186467 1 C pz 20 0.170980 2 C pz
159 0.167170 11 O pz 80 0.158452 6 C pz
50 0.155149 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923375D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238578 6 C py 154 -0.210726 11 O py
4 0.191235 1 C py 49 0.185333 4 C py
64 -0.161558 5 C py 219 -0.161559 19 H s
153 0.158751 11 O px 217 0.157568 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820752D-01
MO Center= -3.4D-01, 9.2D-02, 6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331921 1 C pz 155 -0.278991 11 O pz
65 -0.214204 5 C pz 159 -0.187929 11 O pz
213 0.175446 16 H s 9 0.166731 1 C pz
20 0.150062 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.673138D-01
MO Center= -4.3D-01, -1.5D-03, 8.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345151 2 C px 3 0.323708 1 C px
78 -0.201573 6 C px 7 0.184225 1 C px
93 0.171150 7 C px 51 0.157257 4 C s
49 -0.150981 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530148D-01
MO Center= -1.2D+00, -1.2D-01, -9.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.351942 1 C py 215 -0.222345 17 H s
33 0.184840 3 C px 216 -0.184261 17 H s
8 0.170608 1 C py 48 -0.157100 4 C px
154 0.157331 11 O py 211 0.152680 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523601D-01
MO Center= 1.9D+00, -3.1D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.331518 11 O py 64 -0.218616 5 C py
153 -0.217479 11 O px 79 0.204630 6 C py
158 0.203466 11 O py 49 0.194741 4 C py
156 -0.190160 11 O s 51 -0.186005 4 C s
157 -0.165482 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226365D-01
MO Center= 5.1D-01, -3.5D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349025 11 O pz 159 0.252902 11 O pz
95 -0.223609 7 C pz 35 -0.212221 3 C pz
5 0.199359 1 C pz 20 -0.170857 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851502D-01
MO Center= -2.9D-01, 4.2D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.265084 13 O pz 95 0.220680 7 C pz
35 -0.215898 3 C pz 200 -0.199285 14 O pz
50 -0.197680 4 C pz 80 0.188416 6 C pz
189 0.184235 13 O pz 123 0.174766 9 O px
183 0.171715 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837427D-01
MO Center= -4.7D-01, -1.8D+00, -6.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.358370 10 O px 125 0.303601 9 O pz
140 -0.253801 10 O pz 142 0.242533 10 O px
129 0.215700 9 O pz 123 -0.204912 9 O px
144 -0.178506 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803833D-01
MO Center= -7.0D-01, 1.3D+00, -4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.348230 14 O pz 185 0.324648 13 O pz
204 -0.243444 14 O pz 198 -0.236394 14 O px
189 0.227518 13 O pz 123 -0.193009 9 O px
140 -0.183149 10 O pz 202 -0.159076 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700658D-01
MO Center= -8.0D-01, 1.7D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322770 9 O py 184 -0.300537 13 O py
199 -0.258188 14 O py 139 0.230395 10 O py
128 0.225643 9 O py 188 -0.208337 13 O py
203 -0.181978 14 O py 143 0.165843 10 O py
36 -0.163598 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600474D-01
MO Center= -6.4D-01, -1.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292695 9 O py 139 0.286093 10 O py
199 0.272966 14 O py 184 0.210961 13 O py
128 0.208763 9 O py 143 0.205611 10 O py
198 -0.200632 14 O px 203 0.194369 14 O py
94 0.179916 7 C py 34 0.168775 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450956D-01
MO Center= -8.5D-01, 1.4D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.430790 13 O py 198 0.327384 14 O px
188 0.291938 13 O py 202 0.227510 14 O px
124 0.214987 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433795D-01
MO Center= -3.4D-01, -1.3D+00, -4.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.313068 9 O py 138 -0.250927 10 O px
139 -0.218484 10 O py 128 0.212269 9 O py
140 -0.208604 10 O pz 80 0.199447 6 C pz
184 -0.199221 13 O py 142 -0.172301 10 O px
125 -0.160966 9 O pz 198 -0.152590 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302927D-01
MO Center= 9.6D-01, -2.6D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338484 11 O pz 20 0.295318 2 C pz
159 0.267272 11 O pz 65 -0.242754 5 C pz
50 -0.224493 4 C pz 24 0.207005 2 C pz
80 -0.186402 6 C pz 54 -0.176433 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303108D-01
MO Center= -1.9D-01, 7.6D-01, -1.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.313773 12 N pz 185 -0.265781 13 O pz
200 -0.249990 14 O pz 54 -0.240396 4 C pz
80 0.240104 6 C pz 84 0.238638 6 C pz
174 0.236210 12 N pz 50 -0.227624 4 C pz
189 -0.219658 13 O pz 204 -0.210941 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217329D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300378 8 N pz 108 -0.262467 8 N px
114 0.253549 8 N pz 140 -0.237847 10 O pz
125 -0.231488 9 O pz 170 0.230231 12 N pz
20 -0.223410 2 C pz 24 -0.210815 2 C pz
123 0.203762 9 O px 144 -0.195403 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.612864D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418533 7 C pz 95 0.394781 7 C pz
54 0.359976 4 C pz 50 0.282766 4 C pz
39 -0.211357 3 C pz 24 -0.205294 2 C pz
84 -0.200885 6 C pz 65 -0.193687 5 C pz
69 -0.191092 5 C pz 110 -0.191804 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.149834D-02
MO Center= 4.7D-01, 5.6D-01, 4.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.374922 5 C pz 65 0.366326 5 C pz
39 -0.350201 3 C pz 35 -0.328594 3 C pz
84 -0.315111 6 C pz 24 0.300200 2 C pz
20 0.284192 2 C pz 170 0.266627 12 N pz
80 -0.243399 6 C pz 174 0.203900 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.312861D-03
MO Center= 3.5D+00, 1.1D+00, -6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285597 20 H s 156 -0.958200 11 O s
53 -0.577123 4 C py 218 0.490590 18 H s
158 -0.434840 11 O py 66 -0.354253 5 C s
154 -0.305605 11 O py 67 0.288146 5 C px
68 -0.250257 5 C py 38 0.188472 3 C py
Vector 57 Occ=0.000000D+00 E= 2.890826D-02
MO Center= 4.1D-01, 2.6D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.808819 8 N s 171 0.793555 12 N s
218 0.639601 18 H s 96 -0.634091 7 C s
220 0.605627 19 H s 66 -0.558836 5 C s
36 -0.538002 3 C s 6 0.529781 1 C s
156 0.323855 11 O s 51 -0.320878 4 C s
Vector 58 Occ=0.000000D+00 E= 6.872750D-02
MO Center= 4.9D-01, 8.2D-02, 2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.582732 16 H s 69 0.451768 5 C pz
54 -0.429750 4 C pz 84 -0.426219 6 C pz
39 0.354792 3 C pz 65 0.356485 5 C pz
99 0.332189 7 C pz 9 -0.321443 1 C pz
218 0.310006 18 H s 80 -0.284789 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.345598D-02
MO Center= 7.2D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962167 18 H s 212 0.866890 15 H s
6 -0.798239 1 C s 111 -0.689816 8 N s
171 0.546194 12 N s 220 -0.542562 19 H s
53 -0.502563 4 C py 51 -0.483921 4 C s
81 0.385702 6 C s 8 -0.369727 1 C py
Vector 60 Occ=0.000000D+00 E= 9.392334D-02
MO Center= 2.9D-01, -4.7D-01, 2.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.335791 19 H s 6 -1.056213 1 C s
83 0.757194 6 C py 171 -0.704263 12 N s
38 0.647155 3 C py 216 0.572452 17 H s
218 0.553779 18 H s 82 -0.536499 6 C px
214 0.526604 16 H s 212 0.460034 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047404D-01
MO Center= -1.2D+00, 2.0D-01, 4.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.571618 1 C s 212 -1.105720 15 H s
214 -1.001249 16 H s 111 -0.862609 8 N s
218 0.783113 18 H s 8 0.466558 1 C py
7 -0.405390 1 C px 171 -0.396407 12 N s
21 -0.393619 2 C s 53 -0.385792 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389752D-01
MO Center= -1.7D+00, -2.6D-01, -9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.557678 17 H s 6 -0.929660 1 C s
96 0.916529 7 C s 8 0.891749 1 C py
171 0.891902 12 N s 36 -0.774263 3 C s
212 -0.503619 15 H s 51 0.463390 4 C s
220 -0.404890 19 H s 82 0.386113 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469637D-01
MO Center= -1.2D+00, 4.2D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.184734 16 H s 212 -1.124670 15 H s
9 -1.051160 1 C pz 51 -0.852926 4 C s
218 0.727729 18 H s 81 0.557761 6 C s
220 -0.551521 19 H s 96 -0.508850 7 C s
171 -0.428041 12 N s 111 0.388924 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488552D-01
MO Center= -1.1D-01, -6.2D-01, 7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.156238 8 N s 220 -1.131913 19 H s
81 0.914037 6 C s 214 -0.888096 16 H s
51 -0.794564 4 C s 83 -0.745885 6 C py
218 0.694878 18 H s 9 0.679837 1 C pz
98 0.655507 7 C py 171 -0.622445 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679602D-01
MO Center= 7.7D-01, 4.2D-01, 7.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.383243 2 C px 67 1.232442 5 C px
7 1.060692 1 C px 6 0.949277 1 C s
218 0.933957 18 H s 53 -0.780007 4 C py
83 0.760664 6 C py 38 0.753451 3 C py
98 -0.717376 7 C py 222 -0.597298 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693623D-01
MO Center= 2.7D-02, 7.8D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.880349 2 C s 66 1.765253 5 C s
36 -0.950655 3 C s 96 -0.873814 7 C s
7 -0.839252 1 C px 81 -0.719431 6 C s
82 -0.675651 6 C px 52 -0.598304 4 C px
171 0.583295 12 N s 6 -0.547768 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027944D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066277 8 N py 82 0.930605 6 C px
98 0.879209 7 C py 6 -0.840859 1 C s
141 0.744686 10 O s 111 -0.738925 8 N s
97 0.719539 7 C px 126 0.676955 9 O s
68 0.665746 5 C py 22 -0.648989 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118037D-01
MO Center= -9.1D-01, 1.7D+00, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.947667 12 N s 173 0.909834 12 N py
186 -0.815380 13 O s 36 0.748749 3 C s
81 0.738222 6 C s 37 -0.679951 3 C px
6 0.672159 1 C s 201 -0.649423 14 O s
66 -0.613162 5 C s 51 0.583908 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318234D-01
MO Center= 2.0D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966621 5 C s 22 1.626665 2 C px
36 -1.598419 3 C s 6 1.549622 1 C s
7 1.262710 1 C px 83 -1.253949 6 C py
52 -1.216443 4 C px 37 -1.169111 3 C px
21 -1.053405 2 C s 67 -0.918828 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410761D-01
MO Center= 2.2D-01, -4.3D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.935792 7 C s 82 1.377561 6 C px
36 -1.067644 3 C s 97 1.009619 7 C px
81 -0.896040 6 C s 53 -0.796999 4 C py
218 0.787178 18 H s 51 0.759079 4 C s
66 -0.750107 5 C s 52 -0.726535 4 C px
Vector 71 Occ=0.000000D+00 E= 2.620106D-01
MO Center= 1.5D-01, 7.7D-01, -7.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.581428 5 C s 96 -1.364630 7 C s
82 -0.934756 6 C px 38 -0.753175 3 C py
201 0.745069 14 O s 156 -0.672188 11 O s
172 -0.641648 12 N px 22 -0.631766 2 C px
98 0.626397 7 C py 173 -0.612852 12 N py
Vector 72 Occ=0.000000D+00 E= 2.739956D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.855813 3 C s 52 1.076454 4 C px
96 -0.881679 7 C s 114 0.864453 8 N pz
126 0.862199 9 O s 23 -0.842034 2 C py
112 0.774268 8 N px 66 -0.721155 5 C s
141 -0.706376 10 O s 81 -0.654473 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401893D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.638130 6 C s 97 -1.725419 7 C px
51 -1.560992 4 C s 23 1.539922 2 C py
68 1.482315 5 C py 36 -1.223955 3 C s
37 1.042945 3 C px 83 0.828457 6 C py
113 -0.762102 8 N py 141 -0.735695 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717483D-01
MO Center= 4.8D-03, -5.5D-02, -5.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950131 4 C s 22 3.014103 2 C px
81 2.996243 6 C s 96 -2.933708 7 C s
66 -2.913226 5 C s 67 2.861608 5 C px
37 -2.687748 3 C px 36 -2.659732 3 C s
83 2.482221 6 C py 98 -2.430964 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818411D-01
MO Center= -3.6D-02, 1.4D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.606704 2 C s 38 2.958056 3 C py
22 2.643282 2 C px 66 -1.985209 5 C s
98 -1.859284 7 C py 37 1.828077 3 C px
52 1.575903 4 C px 23 1.543615 2 C py
53 -1.385702 4 C py 172 -1.371247 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870044D-01
MO Center= 5.6D-01, 1.3D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.054920 7 C px 23 2.931308 2 C py
82 -2.920415 6 C px 68 -2.431262 5 C py
52 2.042433 4 C px 53 -1.756476 4 C py
37 1.642069 3 C px 98 1.381382 7 C py
38 1.274925 3 C py 83 -1.163789 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374501D-01
MO Center= 3.1D-01, -6.4D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.429607 2 C py 20 0.425136 2 C pz
95 0.426847 7 C pz 37 -0.424107 3 C px
50 0.415518 4 C pz 80 0.378475 6 C pz
35 0.366647 3 C pz 99 -0.365445 7 C pz
97 0.339823 7 C px 65 0.333461 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.470512D-01
MO Center= -7.6D-01, 2.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.256658 7 C s 36 1.196585 3 C s
38 1.037331 3 C py 173 0.963489 12 N py
37 -0.883505 3 C px 113 0.863010 8 N py
97 0.800779 7 C px 98 0.795012 7 C py
8 0.607611 1 C py 23 -0.562746 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489795D-01
MO Center= 3.0D-01, -5.6D-02, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.150454 2 C s 96 0.781753 7 C s
98 -0.778139 7 C py 22 0.719479 2 C px
66 0.581023 5 C s 113 -0.556018 8 N py
36 0.524794 3 C s 92 -0.524398 7 C s
38 0.519532 3 C py 32 -0.461924 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753208D-01
MO Center= 8.8D-01, -2.4D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.302301 5 C px 81 1.545017 6 C s
51 1.503072 4 C s 36 -1.398607 3 C s
156 -1.136641 11 O s 96 -1.072708 7 C s
53 -0.972113 4 C py 83 0.926346 6 C py
82 -0.841677 6 C px 21 0.620812 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850435D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.959074 5 C px 9 0.845985 1 C pz
96 -0.737045 7 C s 53 -0.653694 4 C py
51 0.649364 4 C s 38 0.616322 3 C py
81 0.589251 6 C s 82 -0.466702 6 C px
98 0.455520 7 C py 156 -0.449050 11 O s
Vector 82 Occ=0.000000D+00 E= 4.955727D-01
MO Center= 2.3D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.855673 7 C py 52 0.626863 4 C px
21 -0.521892 2 C s 96 0.499680 7 C s
7 0.496164 1 C px 38 -0.485000 3 C py
37 0.449157 3 C px 113 0.439792 8 N py
36 0.429030 3 C s 82 0.413987 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110829D-01
MO Center= 5.3D-01, 4.0D-03, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.613044 6 C pz 80 0.559682 6 C pz
51 -0.486952 4 C s 54 0.418619 4 C pz
52 0.385155 4 C px 81 -0.377870 6 C s
35 -0.373232 3 C pz 82 0.371561 6 C px
50 -0.367754 4 C pz 173 -0.354516 12 N py
center of mass
--------------
x = 0.03075758 y = -0.00958063 z = -0.06182854
moments of inertia (a.u.)
------------------
3188.778335150359 29.585596640455 8.318919150387
29.585596640455 1914.591010709615 -78.922487522723
8.318919150387 -78.922487522723 4905.294664206504
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222115 -0.702415 -0.702415 2.626944
1 0 1 0 0.483229 0.326713 0.326713 -0.170196
1 0 0 1 0.032821 3.057980 3.057980 -6.083139
2 2 0 0 -52.156710 -518.540921 -518.540921 984.925132
2 1 1 0 4.653969 6.239586 6.239586 -7.825203
2 1 0 1 -0.621226 2.704057 2.704057 -6.029340
2 0 2 0 -71.504569 -818.867065 -818.867065 1566.229561
2 0 1 1 0.144962 -19.618979 -19.618979 39.382921
2 0 0 2 -58.764527 -55.738559 -55.738559 52.712592
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341282 -0.136053 0.096708 -0.000010 0.000086 -0.000021
2 C -1.492369 -0.043804 -0.032065 0.000033 0.000077 -0.000063
3 C -0.074541 2.226827 0.011693 0.000011 -0.000148 -0.000095
4 C 2.568999 2.334890 -0.068060 -0.000007 -0.000003 0.000060
5 C 3.974615 0.094796 -0.097584 -0.000035 0.000017 0.000043
6 C 2.684723 -2.220012 -0.093617 -0.000017 -0.000038 -0.000102
7 C 0.045198 -2.236232 -0.124129 -0.000043 -0.000044 0.000122
8 N -1.071630 -4.814357 -0.268955 0.000055 0.000043 -0.000031
9 O -2.847818 -5.159821 -1.756265 -0.000010 -0.000014 0.000010
10 O -0.078894 -6.465192 1.061002 -0.000024 0.000005 -0.000010
11 O 6.547929 0.026270 -0.129456 0.000037 0.000003 0.000026
12 N -1.333707 4.736980 0.139959 -0.000075 0.000086 0.000041
13 O -3.486746 4.853923 1.053242 0.000050 0.000015 0.000017
14 O -0.119054 6.579727 -0.655740 -0.000001 -0.000025 -0.000024
15 H -5.197641 1.187273 -1.262151 0.000000 -0.000025 0.000025
16 H -4.997650 0.463240 1.979388 0.000002 -0.000077 0.000010
17 H -5.041598 -2.040242 -0.314321 0.000003 -0.000000 -0.000004
18 H 3.469010 4.194844 -0.104798 0.000003 0.000003 -0.000012
19 H 3.729556 -3.998831 -0.083183 0.000024 0.000032 0.000036
20 H 7.187237 1.763438 -0.135050 0.000002 0.000008 -0.000029
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.16 |
----------------------------------------
| WALL | 0.00 | 2.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -754.98372523 -4.7D-07 0.00008 0.00002 0.00126 0.00474 278.0
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 1.50991 0.00001
2 Stretch 1 15 1.10128 -0.00003
3 Stretch 1 16 1.10171 -0.00001
4 Stretch 1 17 1.09545 -0.00000
5 Stretch 2 3 1.41676 -0.00004
6 Stretch 2 7 1.41789 0.00001
7 Stretch 3 4 1.40071 -0.00000
8 Stretch 3 12 1.48762 0.00008
9 Stretch 4 5 1.39954 -0.00003
10 Stretch 4 18 1.09359 0.00000
11 Stretch 5 6 1.40229 -0.00000
12 Stretch 5 11 1.36233 0.00004
13 Stretch 6 7 1.39690 0.00001
14 Stretch 6 19 1.09169 -0.00002
15 Stretch 7 8 1.48877 -0.00004
16 Stretch 8 9 1.23948 0.00000
17 Stretch 8 10 1.23872 -0.00002
18 Stretch 11 20 0.97955 0.00001
19 Stretch 12 13 1.23915 -0.00004
20 Stretch 12 14 1.24151 -0.00001
21 Bend 1 2 3 123.74101 0.00003
22 Bend 1 2 7 123.23357 -0.00003
23 Bend 2 1 15 111.15116 0.00002
24 Bend 2 1 16 110.26038 0.00000
25 Bend 2 1 17 111.01157 -0.00001
26 Bend 2 3 4 124.26521 0.00001
27 Bend 2 3 12 121.38783 0.00003
28 Bend 2 7 6 124.63649 -0.00001
29 Bend 2 7 8 121.58731 0.00000
30 Bend 3 2 7 112.99357 -0.00000
31 Bend 3 4 5 119.77192 0.00001
32 Bend 3 4 18 118.17871 -0.00000
33 Bend 3 12 13 118.30861 0.00002
34 Bend 3 12 14 116.99835 -0.00002
35 Bend 4 3 12 114.34658 -0.00004
36 Bend 4 5 6 118.76136 -0.00000
37 Bend 4 5 11 123.63709 -0.00000
38 Bend 5 4 18 122.04937 -0.00001
39 Bend 5 6 7 119.47680 -0.00001
40 Bend 5 6 19 120.44309 -0.00001
41 Bend 5 11 20 108.67980 0.00000
42 Bend 6 5 11 117.60155 0.00001
43 Bend 6 7 8 113.77614 0.00001
44 Bend 7 6 19 120.07803 0.00003
45 Bend 7 8 9 117.96136 0.00001
46 Bend 7 8 10 116.65788 0.00001
47 Bend 9 8 10 125.33447 -0.00001
48 Bend 13 12 14 124.68608 0.00000
49 Bend 15 1 16 106.12225 0.00001
50 Bend 15 1 17 108.42464 -0.00000
51 Bend 16 1 17 109.73556 -0.00001
52 Torsion 1 2 3 4 178.98999 -0.00001
53 Torsion 1 2 3 12 -1.24615 0.00000
54 Torsion 1 2 7 6 -176.03045 0.00000
55 Torsion 1 2 7 8 4.05676 0.00001
56 Torsion 2 3 4 5 -2.56172 0.00000
57 Torsion 2 3 4 18 177.45832 -0.00000
58 Torsion 2 3 12 13 24.26389 0.00002
59 Torsion 2 3 12 14 -156.65084 0.00001
60 Torsion 2 7 6 5 -3.32444 0.00001
61 Torsion 2 7 6 19 177.19715 -0.00001
62 Torsion 2 7 8 9 44.32619 -0.00001
63 Torsion 2 7 8 10 -138.01488 0.00000
64 Torsion 3 2 1 15 48.77222 -0.00000
65 Torsion 3 2 1 16 -68.62752 -0.00003
66 Torsion 3 2 1 17 169.54468 -0.00000
67 Torsion 3 2 7 6 1.98462 -0.00000
68 Torsion 3 2 7 8 -177.92817 0.00001
69 Torsion 3 4 5 6 1.17434 0.00000
70 Torsion 3 4 5 11 -178.80319 -0.00000
71 Torsion 4 3 2 7 0.98659 -0.00000
72 Torsion 4 3 12 13 -155.95031 0.00003
73 Torsion 4 3 12 14 23.13496 0.00002
74 Torsion 4 5 6 7 1.58596 -0.00001
75 Torsion 4 5 6 19 -178.93757 0.00001
76 Torsion 4 5 11 20 -0.23928 -0.00001
77 Torsion 5 4 3 12 177.65954 -0.00001
78 Torsion 5 6 7 8 176.59437 0.00000
79 Torsion 6 5 4 18 -178.84650 0.00000
80 Torsion 6 5 11 20 179.78294 -0.00002
81 Torsion 6 7 8 9 -135.59539 -0.00000
82 Torsion 6 7 8 10 42.06353 0.00001
83 Torsion 7 2 1 15 -133.42523 -0.00001
84 Torsion 7 2 1 16 109.17503 -0.00003
85 Torsion 7 2 1 17 -12.65277 -0.00001
86 Torsion 7 2 3 12 -179.24955 0.00001
87 Torsion 7 6 5 11 -178.43515 -0.00000
88 Torsion 8 7 6 19 -2.88404 -0.00001
89 Torsion 11 5 4 18 1.17597 -0.00000
90 Torsion 11 5 6 19 1.04132 0.00001
91 Torsion 12 3 4 18 -2.32042 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 270.0
Time prior to 1st pass: 270.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837191211 -1.64D+03 3.68D-05 2.47D-05 271.0
d= 0,ls=0.0,diis 2 -754.9837255388 -6.42D-06 6.61D-06 6.99D-07 271.9
d= 0,ls=0.0,diis 3 -754.9837253817 1.57D-07 6.83D-06 2.18D-06 272.9
Total DFT energy = -754.983725381748
One electron energy = -2792.032885740469
Coulomb energy = 1245.658696157604
Exchange-Corr. energy = -95.869241839184
Nuclear repulsion energy = 887.259706040302
Numeric. integr. density = 102.000016309471
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912429D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136168D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351064 8 N s 111 0.243410 8 N s
122 0.232301 9 O s 137 0.233104 10 O s
126 0.194132 9 O s 141 0.189890 10 O s
106 -0.163749 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134523D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351244 12 N s 171 0.240208 12 N s
182 0.234014 13 O s 197 0.231020 14 O s
186 0.195725 13 O s 201 0.188696 14 O s
166 -0.163535 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009138D+00
MO Center= 3.2D+00, 1.6D-01, -6.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469204 11 O s 152 0.437378 11 O s
151 -0.201080 11 O s 62 0.158968 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743850D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316441 9 O s 137 -0.314580 10 O s
126 0.300730 9 O s 141 -0.297557 10 O s
110 -0.218364 8 N pz 108 -0.216983 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720785D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314149 13 O s 197 -0.314310 14 O s
201 -0.309166 14 O s 186 0.306980 13 O s
168 -0.263649 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357134D-01
MO Center= 2.9D-01, 2.6D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202582 7 C s 32 0.201361 3 C s
17 0.194124 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659387D-01
MO Center= 7.0D-02, 1.9D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226181 3 C s 92 -0.222662 7 C s
109 -0.168591 8 N py 169 -0.168673 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392006D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225329 5 C s 17 -0.195025 2 C s
77 0.160495 6 C s 47 0.158710 4 C s
66 0.156050 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863350D-01
MO Center= -7.8D-01, -5.4D-02, -8.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206415 1 C s 6 0.201288 1 C s
111 -0.166674 8 N s 109 -0.165088 8 N py
171 -0.164148 12 N s 17 0.163022 2 C s
169 0.158163 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543903D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240916 4 C s 51 0.216375 4 C s
77 -0.215526 6 C s 64 0.208637 5 C py
81 -0.183258 6 C s 171 -0.179295 12 N s
33 0.151017 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273787D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248103 1 C s 2 0.230947 1 C s
18 -0.195186 2 C px 94 -0.173159 7 C py
34 0.156419 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776290D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267716 11 O px 93 0.187962 7 C px
154 0.181020 11 O py 81 0.168597 6 C s
62 -0.158862 5 C s 6 0.157260 1 C s
221 0.152833 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431678D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317850 12 N s 186 -0.267839 13 O s
201 -0.262037 14 O s 167 0.204410 12 N s
111 -0.185356 8 N s 19 -0.183490 2 C py
141 0.176338 10 O s 197 -0.162818 14 O s
182 -0.160460 13 O s 32 -0.157805 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230332D-01
MO Center= 3.0D-01, -6.2D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259620 10 O s 111 0.243849 8 N s
126 -0.235231 9 O s 186 -0.185769 13 O s
63 -0.178025 5 C px 153 0.160422 11 O px
49 -0.158348 4 C py 107 0.155350 8 N s
Vector 29 Occ=2.000000D+00 E=-5.025387D-01
MO Center= -8.5D-02, -2.4D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216787 8 N px 170 -0.180154 12 N pz
33 -0.174760 3 C px 125 -0.165799 9 O pz
48 0.163696 4 C px 110 -0.163854 8 N pz
64 0.159948 5 C py 126 0.159936 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889667D-01
MO Center= -2.9D-01, 2.5D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244260 12 N py 110 0.233600 8 N pz
201 0.197497 14 O s 108 -0.187365 8 N px
170 -0.170884 12 N pz 200 -0.156868 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831635D-01
MO Center= -1.8D-01, 1.7D+00, -1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.321056 12 N pz 201 0.217233 14 O s
198 0.190439 14 O px 48 0.186054 4 C px
174 0.174156 12 N pz 185 0.166652 13 O pz
169 -0.155982 12 N py 33 -0.154364 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754463D-01
MO Center= -3.8D-01, 8.1D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.229984 12 N pz 126 0.213405 9 O s
109 0.208964 8 N py 19 0.178479 2 C py
123 -0.173777 9 O px 94 -0.169744 7 C py
186 -0.169547 13 O s 183 0.160900 13 O px
49 -0.158729 4 C py 110 0.151599 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677452D-01
MO Center= 5.9D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315497 10 O s 110 -0.269513 8 N pz
139 -0.214627 10 O py 126 -0.193034 9 O s
123 0.181760 9 O px 137 0.157731 10 O s
138 0.154359 10 O px 79 0.151298 6 C py
109 0.151065 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646029D-01
MO Center= 3.7D-02, -6.0D-01, -1.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193933 9 O s 108 0.185944 8 N px
168 0.185618 12 N px 186 0.184382 13 O s
141 -0.181612 10 O s 78 -0.168357 6 C px
81 -0.163446 6 C s 183 -0.158564 13 O px
219 -0.153358 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499295D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255898 12 N px 201 -0.236808 14 O s
186 0.227383 13 O s 199 -0.225856 14 O py
183 -0.216280 13 O px 21 0.164508 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374662D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241902 8 N px 78 0.225520 6 C px
93 -0.213584 7 C px 125 -0.192878 9 O pz
153 0.187562 11 O px 19 -0.164796 2 C py
140 -0.165153 10 O pz 64 -0.155543 5 C py
63 -0.153409 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026968D-01
MO Center= 7.3D-01, 5.3D-02, -6.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258984 5 C pz 155 0.258529 11 O pz
5 0.186022 1 C pz 20 0.170769 2 C pz
159 0.167454 11 O pz 80 0.158555 6 C pz
50 0.155185 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923371D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238451 6 C py 154 -0.210822 11 O py
4 0.191367 1 C py 49 0.185314 4 C py
64 -0.161433 5 C py 219 -0.161518 19 H s
153 0.158707 11 O px 217 0.157575 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820599D-01
MO Center= -3.4D-01, 9.3D-02, 6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332259 1 C pz 155 -0.278735 11 O pz
65 -0.213869 5 C pz 159 -0.187766 11 O pz
213 0.175643 16 H s 9 0.166887 1 C pz
20 0.150411 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672976D-01
MO Center= -4.3D-01, -1.2D-03, 7.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345177 2 C px 3 0.323759 1 C px
78 -0.201546 6 C px 7 0.184255 1 C px
93 0.171109 7 C px 51 0.157260 4 C s
49 -0.151086 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530241D-01
MO Center= -1.2D+00, -1.1D-01, -9.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.351346 1 C py 215 -0.222200 17 H s
33 0.185222 3 C px 216 -0.184204 17 H s
8 0.170231 1 C py 154 0.159223 11 O py
48 -0.157966 4 C px 211 0.152060 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523628D-01
MO Center= 1.9D+00, -3.3D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.330601 11 O py 64 -0.218616 5 C py
153 -0.216770 11 O px 79 0.204949 6 C py
158 0.202915 11 O py 49 0.195053 4 C py
156 -0.189672 11 O s 51 -0.185812 4 C s
157 -0.164972 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226346D-01
MO Center= 5.1D-01, -3.5D-02, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348957 11 O pz 159 0.252855 11 O pz
95 -0.223684 7 C pz 35 -0.212135 3 C pz
5 0.199418 1 C pz 20 -0.170775 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851374D-01
MO Center= -2.9D-01, 4.2D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.265919 13 O pz 95 0.220634 7 C pz
35 -0.215941 3 C pz 200 -0.199294 14 O pz
50 -0.197748 4 C pz 80 0.188406 6 C pz
189 0.184825 13 O pz 123 0.174534 9 O px
183 0.171186 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837387D-01
MO Center= -4.7D-01, -1.8D+00, -7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.358749 10 O px 125 0.304677 9 O pz
140 -0.255193 10 O pz 142 0.242776 10 O px
129 0.216437 9 O pz 123 -0.206147 9 O px
144 -0.179484 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803577D-01
MO Center= -6.9D-01, 1.3D+00, -4.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.349489 14 O pz 185 0.325254 13 O pz
204 -0.244309 14 O pz 198 -0.236616 14 O px
189 0.227953 13 O pz 123 -0.191741 9 O px
140 -0.181699 10 O pz 202 -0.159240 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700632D-01
MO Center= -8.0D-01, 1.7D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322653 9 O py 184 -0.300532 13 O py
199 -0.257958 14 O py 139 0.230699 10 O py
128 0.225577 9 O py 188 -0.208316 13 O py
203 -0.181805 14 O py 143 0.166053 10 O py
36 -0.163785 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600379D-01
MO Center= -6.4D-01, -1.9D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292318 9 O py 139 0.286146 10 O py
199 0.272954 14 O py 184 0.211377 13 O py
128 0.208503 9 O py 143 0.205643 10 O py
198 -0.200701 14 O px 203 0.194353 14 O py
94 0.179873 7 C py 34 0.168822 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450644D-01
MO Center= -8.5D-01, 1.4D+00, 7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.430387 13 O py 198 0.327614 14 O px
188 0.291645 13 O py 202 0.227682 14 O px
124 0.215669 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433973D-01
MO Center= -3.4D-01, -1.2D+00, -4.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.313025 9 O py 138 -0.250543 10 O px
139 -0.217876 10 O py 128 0.212262 9 O py
140 -0.208205 10 O pz 80 0.199430 6 C pz
184 -0.200069 13 O py 142 -0.172035 10 O px
125 -0.160760 9 O pz 198 -0.153583 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302912D-01
MO Center= 9.6D-01, -2.7D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338437 11 O pz 20 0.295297 2 C pz
159 0.267239 11 O pz 65 -0.242771 5 C pz
50 -0.224619 4 C pz 24 0.207000 2 C pz
80 -0.186260 6 C pz 54 -0.176540 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303277D-01
MO Center= -1.9D-01, 7.6D-01, -1.0D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.314119 12 N pz 185 -0.266061 13 O pz
200 -0.250343 14 O pz 54 -0.240454 4 C pz
80 0.240161 6 C pz 84 0.238674 6 C pz
174 0.236392 12 N pz 50 -0.227670 4 C pz
189 -0.219894 13 O pz 204 -0.211275 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217366D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300632 8 N pz 108 -0.262517 8 N px
114 0.253711 8 N pz 140 -0.237995 10 O pz
125 -0.231724 9 O pz 170 0.230110 12 N pz
20 -0.223451 2 C pz 24 -0.210930 2 C pz
123 0.203840 9 O px 144 -0.195524 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.610031D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418599 7 C pz 95 0.394928 7 C pz
54 0.360099 4 C pz 50 0.282860 4 C pz
39 -0.209433 3 C pz 24 -0.207069 2 C pz
84 -0.199184 6 C pz 65 -0.195696 5 C pz
69 -0.193125 5 C pz 110 -0.192014 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.148168D-02
MO Center= 4.7D-01, 5.7D-01, 4.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.373927 5 C pz 65 0.365295 5 C pz
39 -0.351310 3 C pz 35 -0.329588 3 C pz
84 -0.316227 6 C pz 24 0.298906 2 C pz
20 0.283088 2 C pz 170 0.267894 12 N pz
80 -0.244223 6 C pz 174 0.205005 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.308794D-03
MO Center= 3.5D+00, 1.1D+00, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285682 20 H s 156 -0.958323 11 O s
53 -0.576895 4 C py 218 0.490291 18 H s
158 -0.434843 11 O py 66 -0.353971 5 C s
154 -0.305610 11 O py 67 0.288094 5 C px
68 -0.250231 5 C py 38 0.188443 3 C py
Vector 57 Occ=0.000000D+00 E= 2.893563D-02
MO Center= 4.1D-01, 2.5D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809133 8 N s 171 0.793264 12 N s
218 0.639569 18 H s 96 -0.634208 7 C s
220 0.605943 19 H s 66 -0.559122 5 C s
36 -0.537554 3 C s 6 0.529806 1 C s
156 0.323479 11 O s 51 -0.320754 4 C s
Vector 58 Occ=0.000000D+00 E= 6.874283D-02
MO Center= 4.9D-01, 8.2D-02, 2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.582341 16 H s 69 0.451726 5 C pz
54 -0.429817 4 C pz 84 -0.426244 6 C pz
39 0.354834 3 C pz 65 0.356462 5 C pz
99 0.332310 7 C pz 9 -0.321658 1 C pz
218 0.308877 18 H s 80 -0.284804 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.345496D-02
MO Center= 7.2D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962665 18 H s 212 0.866513 15 H s
6 -0.798265 1 C s 111 -0.690141 8 N s
171 0.545952 12 N s 220 -0.541470 19 H s
53 -0.503266 4 C py 51 -0.483715 4 C s
81 0.385485 6 C s 8 -0.369818 1 C py
Vector 60 Occ=0.000000D+00 E= 9.393398D-02
MO Center= 2.9D-01, -4.7D-01, 2.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.335956 19 H s 6 -1.055656 1 C s
83 0.757247 6 C py 171 -0.704385 12 N s
38 0.646860 3 C py 216 0.572818 17 H s
218 0.553418 18 H s 82 -0.536280 6 C px
214 0.525782 16 H s 212 0.459511 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047520D-01
MO Center= -1.2D+00, 2.0D-01, 4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.572258 1 C s 212 -1.106292 15 H s
214 -1.001009 16 H s 111 -0.862882 8 N s
218 0.782522 18 H s 8 0.467055 1 C py
7 -0.405096 1 C px 21 -0.394684 2 C s
171 -0.395780 12 N s 53 -0.385564 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389933D-01
MO Center= -1.7D+00, -2.6D-01, -9.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.560758 17 H s 6 -0.930357 1 C s
96 0.916134 7 C s 8 0.891954 1 C py
171 0.891817 12 N s 36 -0.773088 3 C s
212 -0.494960 15 H s 51 0.464658 4 C s
220 -0.407258 19 H s 82 0.386566 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469815D-01
MO Center= -1.2D+00, 4.2D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.186186 16 H s 212 -1.128249 15 H s
9 -1.052632 1 C pz 51 -0.848447 4 C s
218 0.724357 18 H s 81 0.554331 6 C s
220 -0.550761 19 H s 96 -0.502905 7 C s
171 -0.421033 12 N s 111 0.388192 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488656D-01
MO Center= -9.8D-02, -6.1D-01, 7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.155249 8 N s 220 -1.130948 19 H s
81 0.916443 6 C s 214 -0.886451 16 H s
51 -0.799099 4 C s 83 -0.744967 6 C py
218 0.699152 18 H s 9 0.677692 1 C pz
98 0.654692 7 C py 171 -0.627748 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679713D-01
MO Center= 7.7D-01, 4.2D-01, 7.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.383218 2 C px 67 1.232759 5 C px
7 1.060874 1 C px 6 0.949289 1 C s
218 0.933408 18 H s 53 -0.779944 4 C py
83 0.761677 6 C py 38 0.752943 3 C py
98 -0.717976 7 C py 222 -0.597363 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693473D-01
MO Center= 2.8D-02, 7.9D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.880066 2 C s 66 1.764697 5 C s
36 -0.950723 3 C s 96 -0.872827 7 C s
7 -0.838623 1 C px 81 -0.719947 6 C s
82 -0.675469 6 C px 52 -0.597946 4 C px
171 0.583079 12 N s 6 -0.547431 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027694D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066439 8 N py 82 0.930264 6 C px
98 0.878786 7 C py 6 -0.843251 1 C s
141 0.745102 10 O s 111 -0.740943 8 N s
97 0.719457 7 C px 126 0.677841 9 O s
68 0.665029 5 C py 22 -0.649038 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118129D-01
MO Center= -9.1D-01, 1.7D+00, 4.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.948239 12 N s 173 0.910779 12 N py
186 -0.815973 13 O s 36 0.749401 3 C s
81 0.737524 6 C s 37 -0.680161 3 C px
6 0.667189 1 C s 201 -0.650221 14 O s
66 -0.613950 5 C s 51 0.582193 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318346D-01
MO Center= 2.0D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966125 5 C s 22 1.626442 2 C px
36 -1.597674 3 C s 6 1.549812 1 C s
7 1.262458 1 C px 83 -1.253850 6 C py
52 -1.216758 4 C px 37 -1.169903 3 C px
21 -1.053625 2 C s 67 -0.918088 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410656D-01
MO Center= 2.2D-01, -4.3D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.934630 7 C s 82 1.377008 6 C px
36 -1.067313 3 C s 97 1.009886 7 C px
81 -0.896282 6 C s 53 -0.797417 4 C py
218 0.788000 18 H s 51 0.757930 4 C s
66 -0.748924 5 C s 52 -0.726438 4 C px
Vector 71 Occ=0.000000D+00 E= 2.619460D-01
MO Center= 1.5D-01, 7.6D-01, -9.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.582466 5 C s 96 -1.368496 7 C s
82 -0.936304 6 C px 38 -0.753345 3 C py
201 0.744953 14 O s 156 -0.671721 11 O s
172 -0.642130 12 N px 22 -0.631221 2 C px
98 0.625443 7 C py 173 -0.613271 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740005D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.854813 3 C s 52 1.076838 4 C px
96 -0.878881 7 C s 114 0.864411 8 N pz
126 0.862360 9 O s 23 -0.840689 2 C py
112 0.774334 8 N px 66 -0.725028 5 C s
141 -0.706876 10 O s 81 -0.653786 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401918D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.638304 6 C s 97 -1.725749 7 C px
51 -1.561401 4 C s 23 1.540469 2 C py
68 1.481926 5 C py 36 -1.223733 3 C s
37 1.043780 3 C px 83 0.828212 6 C py
113 -0.762038 8 N py 141 -0.735519 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717528D-01
MO Center= 4.8D-03, -5.5D-02, -5.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950329 4 C s 22 3.013120 2 C px
81 2.996605 6 C s 96 -2.933342 7 C s
66 -2.912446 5 C s 67 2.862070 5 C px
37 -2.688196 3 C px 36 -2.659264 3 C s
83 2.482035 6 C py 98 -2.430137 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818510D-01
MO Center= -3.5D-02, 1.4D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.603771 2 C s 38 2.962966 3 C py
22 2.643113 2 C px 66 -1.986778 5 C s
98 -1.854473 7 C py 37 1.834150 3 C px
52 1.583879 4 C px 23 1.554244 2 C py
53 -1.392768 4 C py 172 -1.373392 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870191D-01
MO Center= 5.5D-01, 1.3D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.053227 7 C px 23 2.925439 2 C py
82 -2.919025 6 C px 68 -2.429345 5 C py
52 2.036959 4 C px 53 -1.751146 4 C py
37 1.635877 3 C px 98 1.389027 7 C py
38 1.264072 3 C py 83 -1.166552 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374486D-01
MO Center= 3.2D-01, -6.3D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.427701 2 C py 20 0.425150 2 C pz
95 0.426880 7 C pz 37 -0.422658 3 C px
50 0.415749 4 C pz 80 0.378684 6 C pz
35 0.366773 3 C pz 99 -0.365543 7 C pz
97 0.338221 7 C px 65 0.333724 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.471122D-01
MO Center= -7.6D-01, 2.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.254051 7 C s 36 1.198400 3 C s
38 1.041316 3 C py 173 0.965489 12 N py
37 -0.883400 3 C px 113 0.862080 8 N py
97 0.801211 7 C px 98 0.793962 7 C py
8 0.606155 1 C py 23 -0.561594 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489798D-01
MO Center= 3.0D-01, -6.1D-02, -3.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.150964 2 C s 96 0.784955 7 C s
98 -0.781169 7 C py 22 0.719589 2 C px
66 0.580728 5 C s 113 -0.558534 8 N py
92 -0.525310 7 C s 36 0.520868 3 C s
38 0.516991 3 C py 32 -0.460741 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753241D-01
MO Center= 8.8D-01, -2.5D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.302959 5 C px 81 1.544258 6 C s
51 1.503676 4 C s 36 -1.397318 3 C s
156 -1.137158 11 O s 96 -1.073503 7 C s
53 -0.972438 4 C py 83 0.925681 6 C py
82 -0.841555 6 C px 21 0.619481 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850300D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957967 5 C px 9 0.845927 1 C pz
96 -0.736245 7 C s 53 -0.652956 4 C py
51 0.648095 4 C s 38 0.614636 3 C py
81 0.588499 6 C s 82 -0.465909 6 C px
98 0.456105 7 C py 156 -0.448696 11 O s
Vector 82 Occ=0.000000D+00 E= 4.956116D-01
MO Center= 2.3D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.855687 7 C py 52 0.627919 4 C px
21 -0.522726 2 C s 96 0.502081 7 C s
7 0.496620 1 C px 38 -0.486176 3 C py
37 0.450076 3 C px 113 0.439593 8 N py
36 0.430401 3 C s 82 0.415466 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110676D-01
MO Center= 5.3D-01, 2.5D-03, -1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.613900 6 C pz 80 0.560190 6 C pz
51 -0.485751 4 C s 54 0.419119 4 C pz
52 0.385236 4 C px 81 -0.378455 6 C s
35 -0.373408 3 C pz 82 0.370368 6 C px
50 -0.368105 4 C pz 173 -0.353257 12 N py
center of mass
--------------
x = 0.03076206 y = -0.00961349 z = -0.06172187
moments of inertia (a.u.)
------------------
3188.663120210577 29.680053891592 8.215746084619
29.680053891592 1914.534222591273 -79.128643161960
8.215746084619 -79.128643161960 4905.641149570492
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222651 -0.702357 -0.702357 2.627365
1 0 1 0 0.484006 0.328624 0.328624 -0.173242
1 0 0 1 0.030563 3.051924 3.051924 -6.073285
2 2 0 0 -52.162117 -518.594239 -518.594239 985.026361
2 1 1 0 4.663792 6.269324 6.269324 -7.874857
2 1 0 1 -0.626577 2.678170 2.678170 -5.982917
2 0 2 0 -71.507073 -818.904811 -818.904811 1566.302549
2 0 1 1 0.141703 -19.673314 -19.673314 39.488331
2 0 0 2 -58.759064 -55.670150 -55.670150 52.581235
Line search:
step= 1.00 grad=-5.1D-07 hess= 3.5D-07 energy= -754.983725 mode=accept
new step= 1.00 predicted energy= -754.983725
--------
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 C 6.0000 -2.29732913 -0.07202097 0.05114660
2 C 6.0000 -0.78976832 -0.02320735 -0.01698470
3 C 6.0000 -0.03948167 1.17848240 0.00620857
4 C 6.0000 1.35946391 1.23559523 -0.03565090
5 C 6.0000 2.10329589 0.05015940 -0.05167807
6 C 6.0000 1.42068614 -1.17475048 -0.05002499
7 C 6.0000 0.02394436 -1.18338397 -0.06561211
8 N 7.0000 -0.56698695 -2.54772033 -0.14220738
9 O 8.0000 -1.50710602 -2.73046586 -0.92902090
10 O 8.0000 -0.04123606 -3.42136749 0.56122147
11 O 8.0000 3.46495846 0.01378642 -0.06851159
12 N 7.0000 -0.70581543 2.50668237 0.07425349
13 O 8.0000 -1.84608092 2.56818330 0.55549909
14 O 8.0000 -0.06234917 3.48229619 -0.34470178
15 H 1.0000 -2.75029477 0.62714442 -0.66921204
16 H 1.0000 -2.64471665 0.24715699 1.04675514
17 H 1.0000 -2.66799196 -1.08005712 -0.16445142
18 H 1.0000 1.83577135 2.21982150 -0.05470417
19 H 1.0000 1.97345121 -2.11617532 -0.04432569
20 H 1.0000 3.80338181 0.93299362 -0.07254566
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2597060403
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6273649536 -0.1732419443 -6.0732854373
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 273.0
Time prior to 1st pass: 273.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837254677 -1.64D+03 1.77D-05 1.46D-06 273.9
d= 0,ls=0.0,diis 2 -754.9837221621 3.31D-06 1.48D-05 3.30D-05 274.9
d= 0,ls=0.0,diis 3 -754.9837256171 -3.46D-06 9.87D-07 3.30D-08 275.8
d= 0,ls=0.0,diis 4 -754.9837256191 -2.02D-09 4.44D-07 1.66D-08 276.8
Total DFT energy = -754.983725619108
One electron energy = -2792.032203730656
Coulomb energy = 1245.658095859565
Exchange-Corr. energy = -95.869323788319
Nuclear repulsion energy = 887.259706040302
Numeric. integr. density = 102.000016310592
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912428D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136169D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351066 8 N s 111 0.243413 8 N s
122 0.232342 9 O s 137 0.233059 10 O s
126 0.194170 9 O s 141 0.189849 10 O s
106 -0.163749 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134526D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351244 12 N s 171 0.240207 12 N s
182 0.233954 13 O s 197 0.231079 14 O s
186 0.195669 13 O s 201 0.188753 14 O s
166 -0.163535 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009132D+00
MO Center= 3.2D+00, 1.6D-01, -6.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469203 11 O s 152 0.437376 11 O s
151 -0.201080 11 O s 62 0.158969 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743845D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316427 9 O s 137 -0.314592 10 O s
126 0.300721 9 O s 141 -0.297562 10 O s
110 -0.218364 8 N pz 108 -0.216984 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720824D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314167 13 O s 197 -0.314293 14 O s
201 -0.309158 14 O s 186 0.306990 13 O s
168 -0.263654 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357171D-01
MO Center= 2.9D-01, 2.6D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202588 7 C s 32 0.201361 3 C s
17 0.194131 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659426D-01
MO Center= 7.0D-02, 1.9D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226181 3 C s 92 -0.222666 7 C s
109 -0.168598 8 N py 169 -0.168667 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392016D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225325 5 C s 17 -0.195028 2 C s
77 0.160509 6 C s 47 0.158707 4 C s
66 0.156048 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863385D-01
MO Center= -7.8D-01, -5.4D-02, -8.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206403 1 C s 6 0.201275 1 C s
111 -0.166676 8 N s 109 -0.165103 8 N py
171 -0.164155 12 N s 17 0.163023 2 C s
169 0.158157 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543906D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240918 4 C s 51 0.216379 4 C s
77 -0.215529 6 C s 64 0.208633 5 C py
81 -0.183260 6 C s 171 -0.179292 12 N s
33 0.151017 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273809D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248113 1 C s 2 0.230956 1 C s
18 -0.195194 2 C px 94 -0.173156 7 C py
34 0.156418 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776286D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267709 11 O px 93 0.187965 7 C px
154 0.181018 11 O py 81 0.168586 6 C s
62 -0.158870 5 C s 6 0.157257 1 C s
221 0.152831 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431695D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317851 12 N s 186 -0.267754 13 O s
201 -0.262130 14 O s 167 0.204410 12 N s
111 -0.185360 8 N s 19 -0.183517 2 C py
141 0.176307 10 O s 197 -0.162863 14 O s
182 -0.160418 13 O s 32 -0.157804 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230311D-01
MO Center= 3.0D-01, -6.2D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259539 10 O s 111 0.243846 8 N s
126 -0.235303 9 O s 186 -0.185737 13 O s
63 -0.178036 5 C px 153 0.160435 11 O px
49 -0.158354 4 C py 107 0.155347 8 N s
Vector 29 Occ=2.000000D+00 E=-5.025410D-01
MO Center= -8.5D-02, -2.4D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216792 8 N px 170 -0.180153 12 N pz
33 -0.174797 3 C px 125 -0.165829 9 O pz
48 0.163737 4 C px 110 -0.163771 8 N pz
64 0.159968 5 C py 126 0.159993 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889701D-01
MO Center= -2.9D-01, 2.5D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244352 12 N py 110 0.233648 8 N pz
201 0.197680 14 O s 108 -0.187393 8 N px
170 -0.170610 12 N pz 200 -0.156836 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831721D-01
MO Center= -1.8D-01, 1.7D+00, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.321256 12 N pz 201 0.217180 14 O s
198 0.190431 14 O px 48 0.185974 4 C px
174 0.174245 12 N pz 185 0.166571 13 O pz
169 -0.155861 12 N py 33 -0.154286 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754525D-01
MO Center= -3.8D-01, 8.0D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.229911 12 N pz 126 0.213521 9 O s
109 0.208889 8 N py 19 0.178473 2 C py
123 -0.173878 9 O px 94 -0.169738 7 C py
186 -0.169562 13 O s 183 0.160869 13 O px
49 -0.158764 4 C py 110 0.151686 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677392D-01
MO Center= 5.9D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315609 10 O s 110 -0.269456 8 N pz
139 -0.214617 10 O py 126 -0.192896 9 O s
123 0.181681 9 O px 137 0.157789 10 O s
138 0.154387 10 O px 79 0.151306 6 C py
109 0.151155 8 N py
Vector 34 Occ=2.000000D+00 E=-4.645998D-01
MO Center= 3.7D-02, -6.0D-01, -1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193744 9 O s 108 0.185866 8 N px
168 0.185657 12 N px 186 0.184496 13 O s
141 -0.181678 10 O s 78 -0.168402 6 C px
81 -0.163429 6 C s 183 -0.158623 13 O px
219 -0.153385 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499317D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255995 12 N px 201 -0.236655 14 O s
186 0.227550 13 O s 199 -0.225845 14 O py
183 -0.216374 13 O px 21 0.164486 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374674D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241904 8 N px 78 0.225530 6 C px
93 -0.213580 7 C px 125 -0.192883 9 O pz
153 0.187562 11 O px 19 -0.164788 2 C py
140 -0.165165 10 O pz 64 -0.155539 5 C py
63 -0.153406 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026964D-01
MO Center= 7.3D-01, 5.3D-02, -6.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.258955 5 C pz 155 0.258482 11 O pz
5 0.186051 1 C pz 20 0.170797 2 C pz
159 0.167422 11 O pz 80 0.158549 6 C pz
50 0.155180 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923372D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238476 6 C py 154 -0.210809 11 O py
4 0.191365 1 C py 49 0.185323 4 C py
64 -0.161455 5 C py 219 -0.161529 19 H s
153 0.158701 11 O px 217 0.157576 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820583D-01
MO Center= -3.4D-01, 9.3D-02, 6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332234 1 C pz 155 -0.278760 11 O pz
65 -0.213902 5 C pz 159 -0.187782 11 O pz
213 0.175627 16 H s 9 0.166878 1 C pz
20 0.150398 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.673005D-01
MO Center= -4.3D-01, -1.2D-03, 7.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345199 2 C px 3 0.323776 1 C px
78 -0.201550 6 C px 7 0.184261 1 C px
93 0.171114 7 C px 51 0.157240 4 C s
49 -0.151058 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530254D-01
MO Center= -1.2D+00, -1.1D-01, -9.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.351577 1 C py 215 -0.222279 17 H s
33 0.185077 3 C px 216 -0.184257 17 H s
8 0.170362 1 C py 154 0.158414 11 O py
48 -0.157603 4 C px 211 0.152262 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523595D-01
MO Center= 1.9D+00, -3.2D-02, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.331020 11 O py 64 -0.218661 5 C py
153 -0.217041 11 O px 79 0.204861 6 C py
158 0.203170 11 O py 49 0.194972 4 C py
156 -0.189891 11 O s 51 -0.185908 4 C s
157 -0.165173 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226334D-01
MO Center= 5.1D-01, -3.5D-02, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348960 11 O pz 159 0.252857 11 O pz
95 -0.223691 7 C pz 35 -0.212131 3 C pz
5 0.199435 1 C pz 20 -0.170779 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851344D-01
MO Center= -2.9D-01, 4.2D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.265825 13 O pz 95 0.220540 7 C pz
35 -0.215831 3 C pz 200 -0.199309 14 O pz
50 -0.197663 4 C pz 80 0.188321 6 C pz
189 0.184765 13 O pz 123 0.174962 9 O px
183 0.171118 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837368D-01
MO Center= -4.7D-01, -1.8D+00, -6.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.358745 10 O px 125 0.304359 9 O pz
140 -0.254706 10 O pz 142 0.242778 10 O px
129 0.216223 9 O pz 123 -0.205604 9 O px
144 -0.179142 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803663D-01
MO Center= -6.9D-01, 1.3D+00, -4.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.349466 14 O pz 185 0.325255 13 O pz
204 -0.244296 14 O pz 198 -0.236399 14 O px
189 0.227948 13 O pz 123 -0.191920 9 O px
140 -0.181942 10 O pz 202 -0.159091 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700676D-01
MO Center= -8.0D-01, 1.7D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322792 9 O py 184 -0.300180 13 O py
199 -0.258146 14 O py 139 0.230516 10 O py
128 0.225665 9 O py 188 -0.208086 13 O py
203 -0.181924 14 O py 143 0.165931 10 O py
36 -0.163864 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600436D-01
MO Center= -6.4D-01, -1.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292645 9 O py 139 0.286070 10 O py
199 0.273039 14 O py 184 0.210790 13 O py
128 0.208726 9 O py 143 0.205597 10 O py
198 -0.200954 14 O px 203 0.194400 14 O py
94 0.179894 7 C py 34 0.168775 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450626D-01
MO Center= -8.5D-01, 1.4D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.430970 13 O py 198 0.327455 14 O px
188 0.292058 13 O py 202 0.227570 14 O px
124 0.215281 9 O py
Vector 50 Occ=2.000000D+00 E=-2.433952D-01
MO Center= -3.4D-01, -1.2D+00, -4.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.312868 9 O py 138 -0.250857 10 O px
139 -0.218345 10 O py 128 0.212136 9 O py
140 -0.208388 10 O pz 80 0.199409 6 C pz
184 -0.199951 13 O py 142 -0.172255 10 O px
125 -0.160809 9 O pz 198 -0.153100 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302914D-01
MO Center= 9.6D-01, -2.6D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338458 11 O pz 20 0.295302 2 C pz
159 0.267255 11 O pz 65 -0.242766 5 C pz
50 -0.224603 4 C pz 24 0.207004 2 C pz
80 -0.186304 6 C pz 54 -0.176527 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303291D-01
MO Center= -1.9D-01, 7.6D-01, -9.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.314158 12 N pz 185 -0.266153 13 O pz
200 -0.250321 14 O pz 54 -0.240445 4 C pz
80 0.240158 6 C pz 84 0.238671 6 C pz
174 0.236417 12 N pz 50 -0.227666 4 C pz
189 -0.219976 13 O pz 204 -0.211254 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217383D-01
MO Center= -6.9D-01, -1.0D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.300652 8 N pz 108 -0.262536 8 N px
114 0.253723 8 N pz 140 -0.238052 10 O pz
125 -0.231715 9 O pz 170 0.230063 12 N pz
20 -0.223441 2 C pz 24 -0.210924 2 C pz
123 0.203829 9 O px 144 -0.195574 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.610337D-02
MO Center= 3.0D-01, -3.9D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418596 7 C pz 95 0.394928 7 C pz
54 0.360093 4 C pz 50 0.282854 4 C pz
39 -0.209470 3 C pz 24 -0.207032 2 C pz
84 -0.199231 6 C pz 65 -0.195647 5 C pz
69 -0.193075 5 C pz 110 -0.192015 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.148307D-02
MO Center= 4.7D-01, 5.7D-01, 4.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.373942 5 C pz 65 0.365312 5 C pz
39 -0.351297 3 C pz 35 -0.329575 3 C pz
84 -0.316192 6 C pz 24 0.298933 2 C pz
20 0.283114 2 C pz 170 0.267876 12 N pz
80 -0.244197 6 C pz 174 0.204986 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.310233D-03
MO Center= 3.5D+00, 1.1D+00, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285669 20 H s 156 -0.958306 11 O s
53 -0.576937 4 C py 218 0.490355 18 H s
158 -0.434839 11 O py 66 -0.354011 5 C s
154 -0.305606 11 O py 67 0.288095 5 C px
68 -0.250238 5 C py 38 0.188442 3 C py
Vector 57 Occ=0.000000D+00 E= 2.893294D-02
MO Center= 4.1D-01, 2.5D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809150 8 N s 171 0.793278 12 N s
218 0.639563 18 H s 96 -0.634221 7 C s
220 0.605884 19 H s 66 -0.559068 5 C s
36 -0.537571 3 C s 6 0.529800 1 C s
156 0.323514 11 O s 51 -0.320775 4 C s
Vector 58 Occ=0.000000D+00 E= 6.874167D-02
MO Center= 4.9D-01, 8.2D-02, 2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.582270 16 H s 69 0.451739 5 C pz
54 -0.429824 4 C pz 84 -0.426247 6 C pz
39 0.354832 3 C pz 65 0.356472 5 C pz
99 0.332299 7 C pz 9 -0.321633 1 C pz
218 0.308915 18 H s 80 -0.284808 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.345260D-02
MO Center= 7.2D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962799 18 H s 212 0.866458 15 H s
6 -0.798195 1 C s 111 -0.690201 8 N s
171 0.545853 12 N s 220 -0.541329 19 H s
53 -0.503337 4 C py 51 -0.483733 4 C s
81 0.385467 6 C s 8 -0.369779 1 C py
Vector 60 Occ=0.000000D+00 E= 9.393360D-02
MO Center= 2.9D-01, -4.7D-01, 2.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.335953 19 H s 6 -1.055446 1 C s
83 0.757253 6 C py 171 -0.704463 12 N s
38 0.646873 3 C py 216 0.572856 17 H s
218 0.553510 18 H s 82 -0.536251 6 C px
214 0.525632 16 H s 212 0.459341 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047510D-01
MO Center= -1.2D+00, 2.0D-01, 4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.572465 1 C s 212 -1.106425 15 H s
214 -1.001060 16 H s 111 -0.862793 8 N s
218 0.782447 18 H s 8 0.467075 1 C py
7 -0.405105 1 C px 21 -0.394749 2 C s
171 -0.395802 12 N s 53 -0.385506 4 C py
Vector 62 Occ=0.000000D+00 E= 1.389899D-01
MO Center= -1.7D+00, -2.6D-01, -9.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.560767 17 H s 6 -0.930326 1 C s
96 0.916100 7 C s 8 0.891962 1 C py
171 0.891888 12 N s 36 -0.773153 3 C s
212 -0.494956 15 H s 51 0.464584 4 C s
220 -0.407200 19 H s 82 0.386514 6 C px
Vector 63 Occ=0.000000D+00 E= 1.469812D-01
MO Center= -1.2D+00, 4.2D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.185753 16 H s 212 -1.128054 15 H s
9 -1.052288 1 C pz 51 -0.848843 4 C s
218 0.724699 18 H s 81 0.554780 6 C s
220 -0.551314 19 H s 96 -0.503253 7 C s
171 -0.421291 12 N s 111 0.388790 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488645D-01
MO Center= -9.9D-02, -6.1D-01, 7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.155039 8 N s 220 -1.130775 19 H s
81 0.916218 6 C s 214 -0.887057 16 H s
51 -0.798621 4 C s 83 -0.744848 6 C py
218 0.698741 18 H s 9 0.678210 1 C pz
98 0.654617 7 C py 171 -0.627505 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679703D-01
MO Center= 7.7D-01, 4.2D-01, 7.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.383292 2 C px 67 1.232717 5 C px
7 1.061057 1 C px 6 0.949467 1 C s
218 0.933296 18 H s 53 -0.779951 4 C py
83 0.761730 6 C py 38 0.752963 3 C py
98 -0.717897 7 C py 222 -0.597348 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693444D-01
MO Center= 2.8D-02, 7.9D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.880016 2 C s 66 1.764583 5 C s
36 -0.950712 3 C s 96 -0.872831 7 C s
7 -0.838426 1 C px 81 -0.719804 6 C s
82 -0.675387 6 C px 52 -0.598063 4 C px
171 0.582976 12 N s 6 -0.547200 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027677D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066402 8 N py 82 0.930362 6 C px
98 0.878831 7 C py 6 -0.843122 1 C s
141 0.745041 10 O s 111 -0.740969 8 N s
97 0.719431 7 C px 126 0.677925 9 O s
68 0.665016 5 C py 22 -0.648981 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118118D-01
MO Center= -9.1D-01, 1.7D+00, 4.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.948289 12 N s 173 0.910836 12 N py
186 -0.815810 13 O s 36 0.749561 3 C s
81 0.737622 6 C s 37 -0.680079 3 C px
6 0.667207 1 C s 201 -0.650371 14 O s
66 -0.614169 5 C s 51 0.582186 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318331D-01
MO Center= 2.0D-01, 1.9D-01, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966016 5 C s 22 1.626440 2 C px
36 -1.597729 3 C s 6 1.549854 1 C s
7 1.262432 1 C px 83 -1.253798 6 C py
52 -1.216829 4 C px 37 -1.169989 3 C px
21 -1.053613 2 C s 67 -0.918073 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410644D-01
MO Center= 2.2D-01, -4.3D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.934502 7 C s 82 1.376885 6 C px
36 -1.067291 3 C s 97 1.009820 7 C px
81 -0.896162 6 C s 53 -0.797423 4 C py
218 0.787985 18 H s 51 0.757997 4 C s
66 -0.748840 5 C s 52 -0.726465 4 C px
Vector 71 Occ=0.000000D+00 E= 2.619446D-01
MO Center= 1.5D-01, 7.6D-01, -9.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.582450 5 C s 96 -1.368859 7 C s
82 -0.936408 6 C px 38 -0.753257 3 C py
201 0.744754 14 O s 156 -0.671704 11 O s
172 -0.642240 12 N px 22 -0.631033 2 C px
98 0.625301 7 C py 173 -0.613017 12 N py
Vector 72 Occ=0.000000D+00 E= 2.739961D-01
MO Center= -3.7D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.854711 3 C s 52 1.076821 4 C px
96 -0.878651 7 C s 114 0.864429 8 N pz
126 0.862264 9 O s 23 -0.840625 2 C py
112 0.774282 8 N px 66 -0.725283 5 C s
141 -0.707033 10 O s 81 -0.653831 6 C s
Vector 73 Occ=0.000000D+00 E= 3.401915D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.638401 6 C s 97 -1.725813 7 C px
51 -1.561288 4 C s 23 1.540478 2 C py
68 1.481869 5 C py 36 -1.223746 3 C s
37 1.043753 3 C px 83 0.828240 6 C py
113 -0.762086 8 N py 141 -0.735575 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717509D-01
MO Center= 4.9D-03, -5.5D-02, -5.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950263 4 C s 22 3.013070 2 C px
81 2.996413 6 C s 96 -2.933200 7 C s
66 -2.912427 5 C s 67 2.861953 5 C px
37 -2.688405 3 C px 36 -2.659199 3 C s
83 2.482140 6 C py 98 -2.430266 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818486D-01
MO Center= -3.5D-02, 1.4D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.603917 2 C s 38 2.962767 3 C py
22 2.643186 2 C px 66 -1.986787 5 C s
98 -1.854765 7 C py 37 1.833745 3 C px
52 1.583446 4 C px 23 1.553601 2 C py
53 -1.392462 4 C py 172 -1.373360 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870168D-01
MO Center= 5.5D-01, 1.3D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.053381 7 C px 23 2.925623 2 C py
82 -2.919219 6 C px 68 -2.429500 5 C py
52 2.037081 4 C px 53 -1.751677 4 C py
37 1.635976 3 C px 98 1.388356 7 C py
38 1.264800 3 C py 83 -1.166189 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374463D-01
MO Center= 3.2D-01, -6.3D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.427757 2 C py 20 0.425167 2 C pz
95 0.426893 7 C pz 37 -0.422689 3 C px
50 0.415735 4 C pz 80 0.378659 6 C pz
35 0.366769 3 C pz 99 -0.365563 7 C pz
97 0.338307 7 C px 65 0.333702 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.471115D-01
MO Center= -7.6D-01, 2.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.254231 7 C s 36 1.198200 3 C s
38 1.041303 3 C py 173 0.965477 12 N py
37 -0.883418 3 C px 113 0.862123 8 N py
97 0.801028 7 C px 98 0.794132 7 C py
8 0.606104 1 C py 23 -0.561444 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489769D-01
MO Center= 3.0D-01, -6.1D-02, -3.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.150934 2 C s 96 0.784874 7 C s
98 -0.781004 7 C py 22 0.719604 2 C px
66 0.580744 5 C s 113 -0.558438 8 N py
92 -0.525278 7 C s 36 0.521052 3 C s
38 0.517159 3 C py 32 -0.460785 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753248D-01
MO Center= 8.8D-01, -2.5D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.302965 5 C px 81 1.544317 6 C s
51 1.503714 4 C s 36 -1.397397 3 C s
156 -1.137156 11 O s 96 -1.073493 7 C s
53 -0.972442 4 C py 83 0.925783 6 C py
82 -0.841506 6 C px 21 0.619631 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850272D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957892 5 C px 9 0.845914 1 C pz
96 -0.736231 7 C s 53 -0.652954 4 C py
51 0.648110 4 C s 38 0.614688 3 C py
81 0.588500 6 C s 82 -0.465919 6 C px
98 0.456068 7 C py 156 -0.448660 11 O s
Vector 82 Occ=0.000000D+00 E= 4.956094D-01
MO Center= 2.3D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.855588 7 C py 52 0.627779 4 C px
21 -0.522698 2 C s 96 0.502046 7 C s
7 0.496597 1 C px 38 -0.486309 3 C py
37 0.449958 3 C px 113 0.439580 8 N py
36 0.430345 3 C s 82 0.415545 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110671D-01
MO Center= 5.3D-01, 2.5D-03, -1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.613889 6 C pz 80 0.560195 6 C pz
51 -0.485771 4 C s 54 0.419088 4 C pz
52 0.385102 4 C px 81 -0.378497 6 C s
35 -0.373414 3 C pz 82 0.370494 6 C px
50 -0.368066 4 C pz 173 -0.353227 12 N py
center of mass
--------------
x = 0.03076206 y = -0.00961349 z = -0.06172187
moments of inertia (a.u.)
------------------
3188.663120210577 29.680053891592 8.215746084619
29.680053891592 1914.534222591273 -79.128643161960
8.215746084619 -79.128643161960 4905.641149570492
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222396 -0.702485 -0.702485 2.627365
1 0 1 0 0.482990 0.328116 0.328116 -0.173242
1 0 0 1 0.031943 3.052614 3.052614 -6.073285
2 2 0 0 -52.158885 -518.592623 -518.592623 985.026361
2 1 1 0 4.654441 6.264649 6.264649 -7.874857
2 1 0 1 -0.629273 2.676822 2.676822 -5.982917
2 0 2 0 -71.509683 -818.906116 -818.906116 1566.302549
2 0 1 1 0.140879 -19.673726 -19.673726 39.488331
2 0 0 2 -58.758935 -55.670085 -55.670085 52.581235
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341323 -0.136100 0.096653 -0.000000 0.000057 -0.000039
2 C -1.492446 -0.043856 -0.032096 -0.000013 0.000055 -0.000075
3 C -0.074610 2.227009 0.011732 0.000005 -0.000061 -0.000122
4 C 2.569014 2.334936 -0.067370 -0.000006 0.000017 0.000086
5 C 3.974653 0.094788 -0.097657 0.000027 -0.000003 0.000061
6 C 2.684708 -2.219957 -0.094534 -0.000031 0.000001 -0.000182
7 C 0.045248 -2.236271 -0.123989 0.000004 -0.000073 0.000165
8 N -1.071450 -4.814493 -0.268733 0.000024 0.000036 -0.000022
9 O -2.848017 -5.159832 -1.755595 -0.000001 -0.000000 -0.000002
10 O -0.077925 -6.465447 1.060555 0.000002 -0.000006 0.000001
11 O 6.547822 0.026053 -0.129468 -0.000014 0.000004 0.000040
12 N -1.333798 4.736943 0.140319 -0.000038 0.000027 0.000041
13 O -3.488587 4.853163 1.049741 0.000014 0.000002 0.000026
14 O -0.117823 6.580586 -0.651392 -0.000003 -0.000003 -0.000026
15 H -5.197304 1.185131 -1.264627 0.000007 0.000013 0.000019
16 H -4.997790 0.467059 1.978080 -0.000001 -0.000060 0.000020
17 H -5.041774 -2.041012 -0.310768 0.000000 -0.000008 0.000012
18 H 3.469105 4.194854 -0.103376 0.000005 -0.000001 -0.000014
19 H 3.729282 -3.998991 -0.083763 0.000018 0.000008 0.000054
20 H 7.187349 1.763102 -0.137091 -0.000002 -0.000005 -0.000043
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 2.14 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -754.98372562 -3.9D-07 0.00004 0.00001 0.00121 0.00435 287.8
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 1.50989 -0.00001
2 Stretch 1 15 1.10133 -0.00001
3 Stretch 1 16 1.10172 0.00000
4 Stretch 1 17 1.09545 0.00000
5 Stretch 2 3 1.41687 -0.00003
6 Stretch 2 7 1.41792 0.00004
7 Stretch 3 4 1.40074 0.00001
8 Stretch 3 12 1.48753 0.00004
9 Stretch 4 5 1.39957 0.00001
10 Stretch 4 18 1.09359 0.00000
11 Stretch 5 6 1.40227 -0.00000
12 Stretch 5 11 1.36225 -0.00001
13 Stretch 6 7 1.39686 -0.00001
14 Stretch 6 19 1.09172 0.00000
15 Stretch 7 8 1.48878 -0.00004
16 Stretch 8 9 1.23947 0.00000
17 Stretch 8 10 1.23874 0.00000
18 Stretch 11 20 0.97953 -0.00001
19 Stretch 12 13 1.23919 -0.00000
20 Stretch 12 14 1.24153 0.00001
21 Bend 1 2 3 123.73838 0.00000
22 Bend 1 2 7 123.23587 -0.00000
23 Bend 2 1 15 111.13812 0.00000
24 Bend 2 1 16 110.25742 -0.00000
25 Bend 2 1 17 111.02117 -0.00000
26 Bend 2 3 4 124.26021 0.00001
27 Bend 2 3 12 121.38791 -0.00000
28 Bend 2 7 6 124.63806 -0.00001
29 Bend 2 7 8 121.58800 0.00001
30 Bend 3 2 7 112.99375 0.00000
31 Bend 3 4 5 119.77523 -0.00000
32 Bend 3 4 18 118.17757 0.00000
33 Bend 3 12 13 118.31161 0.00000
34 Bend 3 12 14 117.00362 -0.00001
35 Bend 4 3 12 114.35157 -0.00000
36 Bend 4 5 6 118.76001 0.00000
37 Bend 4 5 11 123.64173 0.00000
38 Bend 5 4 18 122.04720 -0.00000
39 Bend 5 6 7 119.48101 0.00000
40 Bend 5 6 19 120.45050 -0.00001
41 Bend 5 11 20 108.68343 0.00000
42 Bend 6 5 11 117.59827 -0.00001
43 Bend 6 7 8 113.77385 0.00000
44 Bend 7 6 19 120.06685 0.00001
45 Bend 7 8 9 117.95844 -0.00000
46 Bend 7 8 10 116.65627 0.00000
47 Bend 9 8 10 125.33859 -0.00000
48 Bend 13 12 14 124.67791 0.00000
49 Bend 15 1 16 106.10986 0.00001
50 Bend 15 1 17 108.43821 0.00001
51 Bend 16 1 17 109.74019 -0.00001
52 Torsion 1 2 3 4 178.97334 -0.00001
53 Torsion 1 2 3 12 -1.23944 0.00001
54 Torsion 1 2 7 6 -176.05894 -0.00000
55 Torsion 1 2 7 8 4.05889 0.00001
56 Torsion 2 3 4 5 -2.52650 0.00001
57 Torsion 2 3 4 18 177.48197 0.00000
58 Torsion 2 3 12 13 24.13915 0.00001
59 Torsion 2 3 12 14 -156.76793 0.00001
60 Torsion 2 7 6 5 -3.27032 0.00002
61 Torsion 2 7 6 19 177.19325 -0.00001
62 Torsion 2 7 8 9 44.30590 -0.00001
63 Torsion 2 7 8 10 -138.04554 -0.00001
64 Torsion 3 2 1 15 48.86739 -0.00001
65 Torsion 3 2 1 16 -68.50714 -0.00002
66 Torsion 3 2 1 17 169.65476 0.00000
67 Torsion 3 2 7 6 1.95115 -0.00001
68 Torsion 3 2 7 8 -177.93103 0.00000
69 Torsion 3 4 5 6 1.16038 0.00000
70 Torsion 3 4 5 11 -178.81629 -0.00000
71 Torsion 4 3 2 7 0.97484 -0.00000
72 Torsion 4 3 12 13 -156.05388 0.00002
73 Torsion 4 3 12 14 23.03904 0.00002
74 Torsion 4 5 6 7 1.55820 -0.00001
75 Torsion 4 5 6 19 -178.90719 0.00001
76 Torsion 4 5 11 20 -0.32667 -0.00002
77 Torsion 5 4 3 12 177.67288 -0.00001
78 Torsion 5 6 7 8 176.62000 0.00001
79 Torsion 6 5 4 18 -178.84842 0.00001
80 Torsion 6 5 11 20 179.69641 -0.00002
81 Torsion 6 7 8 9 -135.58817 0.00000
82 Torsion 6 7 8 10 42.06039 0.00000
83 Torsion 7 2 1 15 -133.33550 -0.00002
84 Torsion 7 2 1 16 109.28997 -0.00003
85 Torsion 7 2 1 17 -12.54814 -0.00001
86 Torsion 7 2 3 12 -179.23794 0.00001
87 Torsion 7 6 5 11 -178.46372 -0.00001
88 Torsion 8 7 6 19 -2.91642 -0.00002
89 Torsion 11 5 4 18 1.17491 -0.00000
90 Torsion 11 5 6 19 1.07089 0.00002
91 Torsion 12 3 4 18 -2.31865 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 279.6
Time prior to 1st pass: 279.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837157569 -1.64D+03 4.51D-05 3.89D-05 280.5
d= 0,ls=0.0,diis 2 -754.9837259113 -1.02D-05 7.26D-06 1.07D-06 281.4
d= 0,ls=0.0,diis 3 -754.9837258916 1.98D-08 6.16D-06 1.17D-06 282.3
Total DFT energy = -754.983725891591
One electron energy = -2792.044339030180
Coulomb energy = 1245.664521295723
Exchange-Corr. energy = -95.869251990481
Nuclear repulsion energy = 887.265343833347
Numeric. integr. density = 102.000016572743
Total iterative time = 2.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912396D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136165D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351055 8 N s 111 0.243379 8 N s
122 0.232346 9 O s 137 0.233074 10 O s
126 0.194177 9 O s 141 0.189858 10 O s
106 -0.163746 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134525D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351260 12 N s 171 0.240239 12 N s
182 0.233940 13 O s 197 0.231063 14 O s
186 0.195667 13 O s 201 0.188738 14 O s
166 -0.163538 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009164D+00
MO Center= 3.2D+00, 1.6D-01, -6.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469207 11 O s 152 0.437379 11 O s
151 -0.201081 11 O s 62 0.158974 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743963D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316434 9 O s 137 -0.314591 10 O s
126 0.300725 9 O s 141 -0.297567 10 O s
110 -0.218273 8 N pz 108 -0.217077 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720577D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314168 13 O s 197 -0.314265 14 O s
201 -0.309230 14 O s 186 0.307090 13 O s
168 -0.263975 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356966D-01
MO Center= 2.9D-01, 3.4D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202512 7 C s 32 0.201431 3 C s
17 0.194082 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659452D-01
MO Center= 7.0D-02, 2.0D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226184 3 C s 92 -0.222648 7 C s
109 -0.168506 8 N py 169 -0.168808 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391867D-01
MO Center= 5.4D-01, -1.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225349 5 C s 17 -0.194989 2 C s
77 0.160387 6 C s 47 0.158792 4 C s
66 0.156057 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863377D-01
MO Center= -7.9D-01, -5.4D-02, -8.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206421 1 C s 6 0.201295 1 C s
111 -0.166578 8 N s 109 -0.165040 8 N py
171 -0.164295 12 N s 17 0.163102 2 C s
169 0.158227 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543956D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240913 4 C s 51 0.216439 4 C s
77 -0.215519 6 C s 64 0.208642 5 C py
81 -0.183259 6 C s 171 -0.179203 12 N s
33 0.151031 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273544D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248045 1 C s 2 0.230917 1 C s
18 -0.195166 2 C px 94 -0.173162 7 C py
34 0.156377 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776335D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267720 11 O px 93 0.187963 7 C px
154 0.180995 11 O py 81 0.168633 6 C s
62 -0.158807 5 C s 6 0.157296 1 C s
221 0.152825 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431685D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317927 12 N s 186 -0.267911 13 O s
201 -0.262047 14 O s 167 0.204418 12 N s
111 -0.185264 8 N s 19 -0.183390 2 C py
141 0.176230 10 O s 197 -0.162834 14 O s
182 -0.160451 13 O s 32 -0.157823 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230263D-01
MO Center= 3.0D-01, -6.2D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259750 10 O s 111 0.244025 8 N s
126 -0.235549 9 O s 186 -0.185663 13 O s
63 -0.178078 5 C px 153 0.160512 11 O px
49 -0.158314 4 C py 107 0.155482 8 N s
Vector 29 Occ=2.000000D+00 E=-5.025137D-01
MO Center= -8.4D-02, -2.4D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216786 8 N px 170 -0.180227 12 N pz
33 -0.174924 3 C px 125 -0.165730 9 O pz
48 0.163842 4 C px 110 -0.164132 8 N pz
64 0.160019 5 C py 126 0.159546 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889642D-01
MO Center= -2.9D-01, 2.5D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244264 12 N py 110 0.233454 8 N pz
201 0.197716 14 O s 108 -0.187239 8 N px
170 -0.171276 12 N pz 200 -0.156710 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.832022D-01
MO Center= -1.8D-01, 1.7D+00, -9.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.322458 12 N pz 201 0.217342 14 O s
198 0.190237 14 O px 48 0.185698 4 C px
174 0.174876 12 N pz 185 0.167139 13 O pz
169 -0.155834 12 N py 33 -0.154346 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754713D-01
MO Center= -3.8D-01, 6.8D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.228364 12 N pz 126 0.213869 9 O s
109 0.209595 8 N py 19 0.178680 2 C py
123 -0.174343 9 O px 94 -0.170089 7 C py
186 -0.168983 13 O s 183 0.160029 13 O px
49 -0.158977 4 C py 110 0.152137 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677367D-01
MO Center= 5.8D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315622 10 O s 110 -0.269407 8 N pz
139 -0.214619 10 O py 126 -0.192910 9 O s
123 0.181695 9 O px 137 0.157799 10 O s
138 0.154488 10 O px 79 0.151225 6 C py
109 0.151238 8 N py
Vector 34 Occ=2.000000D+00 E=-4.645951D-01
MO Center= 3.5D-02, -6.0D-01, -1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193839 9 O s 108 0.185943 8 N px
168 0.185930 12 N px 186 0.184728 13 O s
141 -0.181678 10 O s 78 -0.168248 6 C px
81 -0.163326 6 C s 183 -0.159183 13 O px
219 -0.153253 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499089D-01
MO Center= -3.8D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255785 12 N px 201 -0.236676 14 O s
186 0.227280 13 O s 199 -0.226066 14 O py
183 -0.216713 13 O px 21 0.164619 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374660D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241894 8 N px 78 0.225684 6 C px
93 -0.213655 7 C px 125 -0.192895 9 O pz
153 0.187624 11 O px 19 -0.164628 2 C py
140 -0.165100 10 O pz 64 -0.155564 5 C py
63 -0.153476 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026802D-01
MO Center= 7.4D-01, 5.3D-02, -6.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259308 5 C pz 155 0.258975 11 O pz
5 0.185541 1 C pz 20 0.170550 2 C pz
159 0.167749 11 O pz 80 0.158648 6 C pz
50 0.155269 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923306D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238336 6 C py 154 -0.210894 11 O py
4 0.191487 1 C py 49 0.185301 4 C py
64 -0.161322 5 C py 219 -0.161485 19 H s
153 0.158666 11 O px 217 0.157587 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820313D-01
MO Center= -3.5D-01, 9.3D-02, 6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332566 1 C pz 155 -0.278444 11 O pz
65 -0.213497 5 C pz 159 -0.187582 11 O pz
213 0.175790 16 H s 9 0.167031 1 C pz
20 0.150760 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672693D-01
MO Center= -4.3D-01, -1.0D-03, 7.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345196 2 C px 3 0.323800 1 C px
78 -0.201519 6 C px 7 0.184284 1 C px
93 0.171035 7 C px 51 0.157334 4 C s
49 -0.151191 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530248D-01
MO Center= -1.2D+00, -1.1D-01, -9.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.350575 1 C py 215 -0.221990 17 H s
33 0.185650 3 C px 216 -0.184128 17 H s
8 0.169733 1 C py 154 0.161801 11 O py
48 -0.159059 4 C px 211 0.151280 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523596D-01
MO Center= 1.9D+00, -3.5D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.329300 11 O py 64 -0.218513 5 C py
153 -0.215879 11 O px 79 0.205316 6 C py
158 0.202131 11 O py 49 0.195374 4 C py
156 -0.188983 11 O s 51 -0.185558 4 C s
157 -0.164324 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226278D-01
MO Center= 5.1D-01, -3.5D-02, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348929 11 O pz 159 0.252836 11 O pz
95 -0.223692 7 C pz 35 -0.212135 3 C pz
5 0.199489 1 C pz 20 -0.170682 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851198D-01
MO Center= -2.9D-01, 4.2D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.267279 13 O pz 95 0.220205 7 C pz
35 -0.215417 3 C pz 200 -0.199893 14 O pz
50 -0.197364 4 C pz 80 0.188048 6 C pz
189 0.185792 13 O pz 123 0.175142 9 O px
183 0.170466 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837332D-01
MO Center= -4.7D-01, -1.8D+00, -6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.359304 10 O px 125 0.305246 9 O pz
140 -0.255664 10 O pz 142 0.243144 10 O px
129 0.216835 9 O pz 123 -0.206326 9 O px
144 -0.179816 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803491D-01
MO Center= -6.9D-01, 1.3D+00, -4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.350730 14 O pz 185 0.325663 13 O pz
204 -0.245168 14 O pz 198 -0.236344 14 O px
189 0.228236 13 O pz 123 -0.190824 9 O px
140 -0.180622 10 O pz 202 -0.159066 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700736D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322460 9 O py 184 -0.300196 13 O py
199 -0.258350 14 O py 139 0.230272 10 O py
128 0.225435 9 O py 188 -0.208084 13 O py
203 -0.182038 14 O py 143 0.165757 10 O py
36 -0.164371 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600407D-01
MO Center= -6.4D-01, -1.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.293042 9 O py 139 0.286279 10 O py
199 0.272751 14 O py 184 0.210406 13 O py
128 0.209000 9 O py 143 0.205751 10 O py
198 -0.201084 14 O px 203 0.194174 14 O py
94 0.180019 7 C py 34 0.168636 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450316D-01
MO Center= -8.5D-01, 1.5D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.431620 13 O py 198 0.328166 14 O px
188 0.292494 13 O py 202 0.228059 14 O px
124 0.214666 9 O py
Vector 50 Occ=2.000000D+00 E=-2.434134D-01
MO Center= -3.4D-01, -1.3D+00, -4.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.313220 9 O py 138 -0.251155 10 O px
139 -0.218501 10 O py 128 0.212376 9 O py
140 -0.208449 10 O pz 80 0.199558 6 C pz
184 -0.199423 13 O py 142 -0.172464 10 O px
125 -0.160843 9 O pz 198 -0.152778 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302884D-01
MO Center= 9.6D-01, -2.7D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338432 11 O pz 20 0.295247 2 C pz
159 0.267238 11 O pz 65 -0.242805 5 C pz
50 -0.224755 4 C pz 24 0.206977 2 C pz
80 -0.186145 6 C pz 54 -0.176661 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303594D-01
MO Center= -1.9D-01, 7.7D-01, -3.6D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.315109 12 N pz 185 -0.266969 13 O pz
200 -0.251134 14 O pz 54 -0.240461 4 C pz
80 0.240194 6 C pz 84 0.238675 6 C pz
174 0.237040 12 N pz 50 -0.227647 4 C pz
189 -0.220660 13 O pz 204 -0.211985 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217319D-01
MO Center= -6.8D-01, -1.1D+00, -7.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.301308 8 N pz 108 -0.262937 8 N px
114 0.254199 8 N pz 140 -0.238539 10 O pz
125 -0.232247 9 O pz 170 0.229269 12 N pz
20 -0.223319 2 C pz 24 -0.210872 2 C pz
123 0.204161 9 O px 144 -0.195979 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.605863D-02
MO Center= 3.0D-01, -4.0D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418642 7 C pz 95 0.395039 7 C pz
54 0.360234 4 C pz 50 0.282953 4 C pz
24 -0.208798 2 C pz 39 -0.207627 3 C pz
65 -0.197655 5 C pz 84 -0.197522 6 C pz
69 -0.195112 5 C pz 110 -0.192188 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.146310D-02
MO Center= 4.7D-01, 5.7D-01, 4.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.372958 5 C pz 65 0.364287 5 C pz
39 -0.352382 3 C pz 35 -0.330542 3 C pz
84 -0.317310 6 C pz 24 0.297651 2 C pz
20 0.282029 2 C pz 170 0.269204 12 N pz
80 -0.245029 6 C pz 174 0.206139 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.301230D-03
MO Center= 3.5D+00, 1.1D+00, -7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285717 20 H s 156 -0.958389 11 O s
53 -0.576729 4 C py 218 0.490115 18 H s
158 -0.434847 11 O py 66 -0.353751 5 C s
154 -0.305618 11 O py 67 0.288049 5 C px
68 -0.250162 5 C py 38 0.188359 3 C py
Vector 57 Occ=0.000000D+00 E= 2.896472D-02
MO Center= 4.1D-01, 2.4D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809328 8 N s 171 0.792977 12 N s
218 0.639682 18 H s 96 -0.634317 7 C s
220 0.606218 19 H s 66 -0.559565 5 C s
36 -0.537081 3 C s 6 0.529762 1 C s
156 0.323238 11 O s 51 -0.320652 4 C s
Vector 58 Occ=0.000000D+00 E= 6.877473D-02
MO Center= 4.9D-01, 8.2D-02, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.581957 16 H s 69 0.451765 5 C pz
54 -0.429930 4 C pz 84 -0.426427 6 C pz
39 0.354959 3 C pz 65 0.356472 5 C pz
99 0.332554 7 C pz 9 -0.322001 1 C pz
218 0.307955 18 H s 80 -0.284900 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.345097D-02
MO Center= 7.2D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.963306 18 H s 212 0.865645 15 H s
6 -0.798210 1 C s 111 -0.690645 8 N s
171 0.545801 12 N s 220 -0.540596 19 H s
53 -0.504041 4 C py 51 -0.483626 4 C s
81 0.385174 6 C s 8 -0.369866 1 C py
Vector 60 Occ=0.000000D+00 E= 9.394939D-02
MO Center= 2.9D-01, -4.8D-01, 1.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336143 19 H s 6 -1.054424 1 C s
83 0.757374 6 C py 171 -0.705034 12 N s
38 0.646676 3 C py 216 0.573194 17 H s
218 0.553251 18 H s 82 -0.536010 6 C px
214 0.523945 16 H s 212 0.458931 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047742D-01
MO Center= -1.2D+00, 2.0D-01, 4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.573551 1 C s 212 -1.107192 15 H s
214 -1.001156 16 H s 111 -0.862855 8 N s
218 0.781518 18 H s 8 0.467701 1 C py
7 -0.404956 1 C px 21 -0.396086 2 C s
171 -0.395223 12 N s 53 -0.385056 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390158D-01
MO Center= -1.7D+00, -2.7D-01, -9.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.563480 17 H s 6 -0.931371 1 C s
96 0.915207 7 C s 8 0.892220 1 C py
171 0.891535 12 N s 36 -0.771901 3 C s
212 -0.487641 15 H s 51 0.465303 4 C s
220 -0.409550 19 H s 82 0.386789 6 C px
Vector 63 Occ=0.000000D+00 E= 1.470156D-01
MO Center= -1.2D+00, 4.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.186991 16 H s 212 -1.130887 15 H s
9 -1.053606 1 C pz 51 -0.844861 4 C s
218 0.721637 18 H s 81 0.551995 6 C s
220 -0.550013 19 H s 96 -0.498635 7 C s
171 -0.415394 12 N s 111 0.388323 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488850D-01
MO Center= -9.2D-02, -6.0D-01, 7.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.153568 8 N s 220 -1.130456 19 H s
81 0.918668 6 C s 214 -0.885448 16 H s
51 -0.803005 4 C s 83 -0.744126 6 C py
218 0.702845 18 H s 9 0.676126 1 C pz
98 0.653971 7 C py 171 -0.632405 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679772D-01
MO Center= 7.9D-01, 4.3D-01, 6.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.380704 2 C px 67 1.234287 5 C px
7 1.052719 1 C px 6 0.943690 1 C s
218 0.935017 18 H s 53 -0.777581 4 C py
83 0.760947 6 C py 38 0.753455 3 C py
98 -0.721461 7 C py 222 -0.597600 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693352D-01
MO Center= 8.1D-03, 7.5D-02, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.884069 2 C s 66 1.763543 5 C s
36 -0.949261 3 C s 96 -0.872547 7 C s
7 -0.848490 1 C px 81 -0.723511 6 C s
82 -0.674664 6 C px 52 -0.594413 4 C px
171 0.583014 12 N s 6 -0.556445 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027549D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066402 8 N py 82 0.930250 6 C px
98 0.878104 7 C py 6 -0.845125 1 C s
111 -0.743753 8 N s 141 0.745536 10 O s
97 0.719172 7 C px 126 0.679040 9 O s
68 0.664198 5 C py 22 -0.648758 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118145D-01
MO Center= -9.1D-01, 1.7D+00, 4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.948536 12 N s 173 0.911838 12 N py
186 -0.816475 13 O s 36 0.750874 3 C s
81 0.736675 6 C s 37 -0.680379 3 C px
6 0.662087 1 C s 201 -0.651077 14 O s
66 -0.614945 5 C s 51 0.580587 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318553D-01
MO Center= 2.0D-01, 1.9D-01, -2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965994 5 C s 22 1.626185 2 C px
36 -1.597415 3 C s 6 1.549933 1 C s
7 1.262050 1 C px 83 -1.253761 6 C py
52 -1.217544 4 C px 37 -1.171009 3 C px
21 -1.053504 2 C s 67 -0.916934 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410545D-01
MO Center= 2.3D-01, -4.3D-01, -2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.931524 7 C s 82 1.375177 6 C px
36 -1.066544 3 C s 97 1.009986 7 C px
81 -0.896254 6 C s 53 -0.797789 4 C py
218 0.789005 18 H s 51 0.756771 4 C s
66 -0.745954 5 C s 52 -0.726570 4 C px
Vector 71 Occ=0.000000D+00 E= 2.618485D-01
MO Center= 1.5D-01, 7.6D-01, -1.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.583939 5 C s 96 -1.374963 7 C s
82 -0.939075 6 C px 38 -0.754003 3 C py
201 0.744255 14 O s 156 -0.670761 11 O s
172 -0.642514 12 N px 22 -0.630443 2 C px
98 0.623869 7 C py 173 -0.613378 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740435D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.853675 3 C s 52 1.077729 4 C px
96 -0.874884 7 C s 114 0.864701 8 N pz
126 0.862441 9 O s 23 -0.838747 2 C py
112 0.774505 8 N px 66 -0.729254 5 C s
141 -0.708165 10 O s 81 -0.653998 6 C s
Vector 73 Occ=0.000000D+00 E= 3.402116D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.637717 6 C s 97 -1.725892 7 C px
51 -1.563191 4 C s 23 1.541636 2 C py
68 1.481355 5 C py 36 -1.222889 3 C s
37 1.045791 3 C px 83 0.827644 6 C py
113 -0.762055 8 N py 141 -0.735385 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717626D-01
MO Center= 4.7D-03, -5.5D-02, -5.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950911 4 C s 22 3.012189 2 C px
81 2.998042 6 C s 96 -2.933538 7 C s
66 -2.911972 5 C s 67 2.862965 5 C px
37 -2.688179 3 C px 36 -2.658804 3 C s
83 2.481663 6 C py 98 -2.428584 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818628D-01
MO Center= -3.3D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.600174 2 C s 38 2.969051 3 C py
22 2.642855 2 C px 66 -1.988769 5 C s
37 1.841394 3 C px 98 -1.848401 7 C py
52 1.593986 4 C px 23 1.566819 2 C py
53 -1.401819 4 C py 172 -1.375947 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870436D-01
MO Center= 5.5D-01, 1.3D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.050938 7 C px 23 2.918718 2 C py
82 -2.916634 6 C px 68 -2.426612 5 C py
52 2.031107 4 C px 53 -1.743635 4 C py
37 1.629401 3 C px 98 1.399508 7 C py
38 1.250021 3 C py 83 -1.170531 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374501D-01
MO Center= 3.2D-01, -6.2D-02, -5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425159 2 C pz 23 -0.425689 2 C py
95 0.426834 7 C pz 37 -0.420860 3 C px
50 0.416117 4 C pz 80 0.378805 6 C pz
35 0.367013 3 C pz 99 -0.365606 7 C pz
97 0.336621 7 C px 65 0.333989 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.471820D-01
MO Center= -7.6D-01, 2.8D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.248202 7 C s 36 1.202533 3 C s
38 1.048003 3 C py 173 0.969478 12 N py
37 -0.883147 3 C px 113 0.859278 8 N py
97 0.802166 7 C px 98 0.790475 7 C py
8 0.604115 1 C py 23 -0.560339 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489862D-01
MO Center= 3.0D-01, -7.2D-02, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.150678 2 C s 96 0.792765 7 C s
98 -0.786473 7 C py 22 0.719036 2 C px
66 0.580677 5 C s 113 -0.564212 8 N py
92 -0.527242 7 C s 36 0.513146 3 C s
38 0.511223 3 C py 32 -0.458245 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753306D-01
MO Center= 8.8D-01, -2.5D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303146 5 C px 81 1.543587 6 C s
51 1.504005 4 C s 36 -1.395673 3 C s
156 -1.137473 11 O s 96 -1.074451 7 C s
53 -0.972374 4 C py 83 0.925085 6 C py
82 -0.841207 6 C px 21 0.618199 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850110D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957408 5 C px 9 0.845761 1 C pz
96 -0.735516 7 C s 53 -0.652518 4 C py
51 0.647393 4 C s 38 0.612845 3 C py
81 0.587786 6 C s 82 -0.465161 6 C px
98 0.456622 7 C py 156 -0.448606 11 O s
Vector 82 Occ=0.000000D+00 E= 4.956578D-01
MO Center= 2.3D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.855453 7 C py 52 0.628302 4 C px
21 -0.523817 2 C s 96 0.504437 7 C s
7 0.496999 1 C px 38 -0.488004 3 C py
37 0.450380 3 C px 113 0.439431 8 N py
36 0.432116 3 C s 82 0.417531 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110664D-01
MO Center= 5.4D-01, 5.6D-04, -9.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.614584 6 C pz 80 0.560677 6 C pz
51 -0.484376 4 C s 54 0.419393 4 C pz
52 0.385397 4 C px 81 -0.379064 6 C s
35 -0.373580 3 C pz 50 -0.368213 4 C pz
82 0.369011 6 C px 173 -0.351771 12 N py
center of mass
--------------
x = 0.03077987 y = -0.00962822 z = -0.06160171
moments of inertia (a.u.)
------------------
3188.442998812616 29.694665428727 8.120708870520
29.694665428727 1914.490198285747 -79.325400282534
8.120708870520 -79.325400282534 4906.028211181884
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222887 -0.703055 -0.703055 2.628996
1 0 1 0 0.481682 0.328133 0.328133 -0.174584
1 0 0 1 0.030714 3.046505 3.046505 -6.062295
2 2 0 0 -52.167980 -518.667304 -518.667304 985.166627
2 1 1 0 4.656728 6.270068 6.270068 -7.883408
2 1 0 1 -0.636943 2.652207 2.652207 -5.941358
2 0 2 0 -71.514957 -818.935963 -818.935963 1566.356968
2 0 1 1 0.136578 -19.727298 -19.727298 39.591173
2 0 0 2 -58.752447 -55.584486 -55.584486 52.416526
Line search:
step= 1.00 grad=-5.5D-07 hess= 2.8D-07 energy= -754.983726 mode=accept
new step= 1.00 predicted energy= -754.983726
--------
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 C 6.0000 -2.29734783 -0.07214546 0.05123971
2 C 6.0000 -0.78979918 -0.02325964 -0.01682072
3 C 6.0000 -0.03951088 1.17859931 0.00645515
4 C 6.0000 1.35947058 1.23558566 -0.03525225
5 C 6.0000 2.10333288 0.05014715 -0.05182682
6 C 6.0000 1.42070942 -1.17473236 -0.05051210
7 C 6.0000 0.02398676 -1.18335835 -0.06556521
8 N 7.0000 -0.56693914 -2.54776956 -0.14205815
9 O 8.0000 -1.50727108 -2.73049393 -0.92859232
10 O 8.0000 -0.04074926 -3.42138631 0.56105241
11 O 8.0000 3.46494331 0.01375062 -0.06870118
12 N 7.0000 -0.70579844 2.50665214 0.07443698
13 O 8.0000 -1.84730143 2.56776612 0.55292539
14 O 8.0000 -0.06138931 3.48278981 -0.34187619
15 H 1.0000 -2.75005016 0.62573105 -0.67063235
16 H 1.0000 -2.64489966 0.24945836 1.04600722
17 H 1.0000 -2.66806001 -1.08057223 -0.16239323
18 H 1.0000 1.83580731 2.21979708 -0.05389550
19 H 1.0000 1.97323248 -2.11633380 -0.04502371
20 H 1.0000 3.80342971 0.93292729 -0.07351417
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2653438333
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6289961329 -0.1745840141 -6.0622949823
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 282.4
Time prior to 1st pass: 282.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837259455 -1.64D+03 1.19D-05 7.93D-07 283.4
d= 0,ls=0.0,diis 2 -754.9837249155 1.03D-06 9.48D-06 9.92D-06 284.3
d= 0,ls=0.0,diis 3 -754.9837259867 -1.07D-06 2.04D-06 4.68D-07 285.3
d= 0,ls=0.0,diis 4 -754.9837260386 -5.18D-08 3.39D-07 6.60D-09 286.2
Total DFT energy = -754.983726038558
One electron energy = -2792.043960579839
Coulomb energy = 1245.664218147617
Exchange-Corr. energy = -95.869327439682
Nuclear repulsion energy = 887.265343833347
Numeric. integr. density = 102.000016573906
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912417D+00
MO Center= -2.3D+00, -7.2D-02, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136182D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351070 8 N s 111 0.243400 8 N s
122 0.232347 9 O s 137 0.233063 10 O s
126 0.194178 9 O s 141 0.189848 10 O s
106 -0.163752 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134497D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351253 12 N s 171 0.240226 12 N s
182 0.233918 13 O s 197 0.231103 14 O s
186 0.195648 13 O s 201 0.188777 14 O s
166 -0.163537 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009154D+00
MO Center= 3.2D+00, 1.6D-01, -6.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469204 11 O s 152 0.437375 11 O s
151 -0.201080 11 O s 62 0.158977 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744067D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316429 9 O s 137 -0.314589 10 O s
126 0.300716 9 O s 141 -0.297559 10 O s
110 -0.218281 8 N pz 108 -0.217086 8 N px
Vector 19 Occ=2.000000D+00 E=-9.720367D-01
MO Center= -8.5D-01, 2.8D+00, 9.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314181 13 O s 197 -0.314264 14 O s
201 -0.309236 14 O s 186 0.307106 13 O s
168 -0.263968 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357096D-01
MO Center= 2.9D-01, 2.6D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202594 7 C s 32 0.201352 3 C s
17 0.194111 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659499D-01
MO Center= 7.0D-02, 2.0D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226225 3 C s 92 -0.222618 7 C s
109 -0.168524 8 N py 169 -0.168775 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391973D-01
MO Center= 5.4D-01, -1.8D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225336 5 C s 17 -0.195012 2 C s
77 0.160461 6 C s 47 0.158739 4 C s
66 0.156052 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863461D-01
MO Center= -7.9D-01, -5.4D-02, -8.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206406 1 C s 6 0.201283 1 C s
111 -0.166601 8 N s 109 -0.165068 8 N py
171 -0.164264 12 N s 17 0.163072 2 C s
169 0.158214 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543942D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240931 4 C s 51 0.216442 4 C s
77 -0.215517 6 C s 64 0.208638 5 C py
81 -0.183264 6 C s 171 -0.179229 12 N s
33 0.151028 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273666D-01
MO Center= -5.6D-01, -1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248055 1 C s 2 0.230926 1 C s
18 -0.195186 2 C px 94 -0.173187 7 C py
34 0.156372 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776410D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267707 11 O px 93 0.187985 7 C px
154 0.181006 11 O py 81 0.168592 6 C s
62 -0.158830 5 C s 6 0.157294 1 C s
221 0.152828 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431685D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317885 12 N s 186 -0.267766 13 O s
201 -0.262073 14 O s 167 0.204394 12 N s
111 -0.185358 8 N s 19 -0.183493 2 C py
141 0.176315 10 O s 197 -0.162843 14 O s
182 -0.160380 13 O s 32 -0.157822 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230237D-01
MO Center= 3.0D-01, -6.2D-01, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259703 10 O s 111 0.243986 8 N s
126 -0.235560 9 O s 186 -0.185736 13 O s
63 -0.178093 5 C px 153 0.160513 11 O px
49 -0.158313 4 C py 107 0.155456 8 N s
Vector 29 Occ=2.000000D+00 E=-5.025138D-01
MO Center= -8.4D-02, -2.4D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216980 8 N px 170 -0.179945 12 N pz
33 -0.174886 3 C px 125 -0.165821 9 O pz
48 0.163822 4 C px 110 -0.164360 8 N pz
64 0.160059 5 C py 126 0.159519 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889624D-01
MO Center= -2.9D-01, 2.5D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244314 12 N py 110 0.233444 8 N pz
201 0.197957 14 O s 108 -0.187015 8 N px
170 -0.171287 12 N pz 200 -0.156797 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.831899D-01
MO Center= -1.8D-01, 1.7D+00, -9.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.322248 12 N pz 201 0.217229 14 O s
198 0.190272 14 O px 48 0.185699 4 C px
174 0.174753 12 N pz 185 0.167041 13 O pz
169 -0.155909 12 N py 33 -0.154249 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754742D-01
MO Center= -3.8D-01, 7.1D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.228835 12 N pz 126 0.213804 9 O s
109 0.209371 8 N py 19 0.178663 2 C py
123 -0.174220 9 O px 94 -0.169995 7 C py
186 -0.169093 13 O s 183 0.160190 13 O px
49 -0.158878 4 C py 110 0.152001 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677397D-01
MO Center= 5.8D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315906 10 O s 110 -0.269476 8 N pz
139 -0.214790 10 O py 126 -0.193173 9 O s
123 0.181812 9 O px 137 0.157931 10 O s
138 0.154521 10 O px 79 0.151116 6 C py
109 0.151380 8 N py
Vector 34 Occ=2.000000D+00 E=-4.645979D-01
MO Center= 3.7D-02, -6.0D-01, -1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193488 9 O s 108 0.185839 8 N px
168 0.185926 12 N px 186 0.184775 13 O s
141 -0.181191 10 O s 78 -0.168291 6 C px
81 -0.163508 6 C s 183 -0.159166 13 O px
219 -0.153470 19 H s
Vector 35 Occ=2.000000D+00 E=-4.499053D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256011 12 N px 201 -0.236668 14 O s
186 0.227560 13 O s 199 -0.226156 14 O py
183 -0.216916 13 O px 21 0.164559 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374810D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241921 8 N px 78 0.225631 6 C px
93 -0.213619 7 C px 125 -0.192897 9 O pz
153 0.187598 11 O px 19 -0.164668 2 C py
140 -0.165125 10 O pz 64 -0.155562 5 C py
63 -0.153452 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026849D-01
MO Center= 7.4D-01, 5.3D-02, -6.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259229 5 C pz 155 0.258849 11 O pz
5 0.185639 1 C pz 20 0.170625 2 C pz
159 0.167665 11 O pz 80 0.158663 6 C pz
50 0.155215 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923358D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238349 6 C py 154 -0.210844 11 O py
4 0.191485 1 C py 49 0.185343 4 C py
64 -0.161356 5 C py 219 -0.161488 19 H s
153 0.158623 11 O px 217 0.157594 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820361D-01
MO Center= -3.5D-01, 9.3D-02, 6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332514 1 C pz 155 -0.278503 11 O pz
65 -0.213591 5 C pz 159 -0.187620 11 O pz
213 0.175758 16 H s 9 0.167012 1 C pz
20 0.150712 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672854D-01
MO Center= -4.3D-01, -8.5D-04, 7.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345233 2 C px 3 0.323829 1 C px
78 -0.201528 6 C px 7 0.184292 1 C px
93 0.171069 7 C px 51 0.157222 4 C s
49 -0.151137 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530301D-01
MO Center= -1.2D+00, -1.1D-01, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.351464 1 C py 215 -0.222319 17 H s
33 0.185186 3 C px 216 -0.184325 17 H s
8 0.170260 1 C py 154 0.158554 11 O py
48 -0.157726 4 C px 211 0.152024 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523587D-01
MO Center= 1.9D+00, -3.3D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.330978 11 O py 64 -0.218705 5 C py
153 -0.216956 11 O px 79 0.204951 6 C py
158 0.203152 11 O py 49 0.195070 4 C py
156 -0.189864 11 O s 51 -0.185907 4 C s
157 -0.165116 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226322D-01
MO Center= 5.1D-01, -3.5D-02, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348927 11 O pz 159 0.252834 11 O pz
95 -0.223812 7 C pz 35 -0.212009 3 C pz
5 0.199509 1 C pz 20 -0.170706 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.851172D-01
MO Center= -2.9D-01, 4.2D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.266613 13 O pz 95 0.220428 7 C pz
35 -0.215856 3 C pz 200 -0.199115 14 O pz
50 -0.197733 4 C pz 80 0.188257 6 C pz
189 0.185326 13 O pz 123 0.175134 9 O px
183 0.170305 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837344D-01
MO Center= -4.7D-01, -1.8D+00, -7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.359150 10 O px 125 0.305366 9 O pz
140 -0.255910 10 O pz 142 0.243041 10 O px
129 0.216916 9 O pz 123 -0.206641 9 O px
144 -0.179991 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803462D-01
MO Center= -6.9D-01, 1.3D+00, -3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.351117 14 O pz 185 0.326106 13 O pz
204 -0.245438 14 O pz 198 -0.236342 14 O px
189 0.228545 13 O pz 123 -0.190480 9 O px
140 -0.180331 10 O pz 202 -0.159064 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700706D-01
MO Center= -8.0D-01, 1.7D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322763 9 O py 184 -0.299793 13 O py
199 -0.258198 14 O py 139 0.230488 10 O py
128 0.225649 9 O py 188 -0.207812 13 O py
203 -0.181923 14 O py 143 0.165915 10 O py
36 -0.164298 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600423D-01
MO Center= -6.3D-01, -1.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.292761 9 O py 139 0.286072 10 O py
199 0.273058 14 O py 184 0.210404 13 O py
128 0.208804 9 O py 143 0.205605 10 O py
198 -0.201381 14 O px 203 0.194382 14 O py
94 0.179913 7 C py 34 0.168730 3 C py
Vector 49 Occ=2.000000D+00 E=-2.450219D-01
MO Center= -8.5D-01, 1.4D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.431089 13 O py 198 0.327428 14 O px
188 0.292144 13 O py 202 0.227564 14 O px
124 0.215819 9 O py
Vector 50 Occ=2.000000D+00 E=-2.434151D-01
MO Center= -3.4D-01, -1.2D+00, -4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.312373 9 O py 138 -0.250686 10 O px
139 -0.218180 10 O py 128 0.211800 9 O py
140 -0.208010 10 O pz 184 -0.201176 13 O py
80 0.199320 6 C pz 142 -0.172137 10 O px
125 -0.160612 9 O pz 198 -0.153956 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302938D-01
MO Center= 9.6D-01, -2.7D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338452 11 O pz 20 0.295260 2 C pz
159 0.267253 11 O pz 65 -0.242773 5 C pz
50 -0.224729 4 C pz 24 0.206986 2 C pz
80 -0.186195 6 C pz 54 -0.176631 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303541D-01
MO Center= -1.9D-01, 7.7D-01, -5.5D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.314792 12 N pz 185 -0.266757 13 O pz
200 -0.250855 14 O pz 54 -0.240517 4 C pz
80 0.240235 6 C pz 84 0.238719 6 C pz
174 0.236789 12 N pz 50 -0.227708 4 C pz
189 -0.220487 13 O pz 204 -0.211751 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217382D-01
MO Center= -6.8D-01, -1.1D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.301100 8 N pz 108 -0.262751 8 N px
114 0.254037 8 N pz 140 -0.238391 10 O pz
125 -0.232081 9 O pz 170 0.229629 12 N pz
20 -0.223421 2 C pz 24 -0.210972 2 C pz
123 0.204006 9 O px 144 -0.195862 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.607050D-02
MO Center= 3.1D-01, -4.0D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418669 7 C pz 95 0.395093 7 C pz
54 0.360205 4 C pz 50 0.282938 4 C pz
24 -0.209225 2 C pz 39 -0.207137 3 C pz
65 -0.198035 5 C pz 84 -0.197194 6 C pz
69 -0.195493 5 C pz 110 -0.192216 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.146278D-02
MO Center= 4.7D-01, 5.7D-01, 4.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.372733 5 C pz 65 0.364066 5 C pz
39 -0.352626 3 C pz 35 -0.330757 3 C pz
84 -0.317505 6 C pz 24 0.297330 2 C pz
20 0.281749 2 C pz 170 0.269446 12 N pz
80 -0.245173 6 C pz 174 0.206350 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.307545D-03
MO Center= 3.5D+00, 1.1D+00, -7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285727 20 H s 156 -0.958429 11 O s
53 -0.576707 4 C py 218 0.490062 18 H s
158 -0.434850 11 O py 66 -0.353693 5 C s
154 -0.305616 11 O py 67 0.288065 5 C px
68 -0.250168 5 C py 38 0.188376 3 C py
Vector 57 Occ=0.000000D+00 E= 2.896048D-02
MO Center= 4.1D-01, 2.3D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809629 8 N s 171 0.792683 12 N s
218 0.639516 18 H s 96 -0.634434 7 C s
220 0.606402 19 H s 66 -0.559553 5 C s
36 -0.536973 3 C s 6 0.529861 1 C s
156 0.323056 11 O s 51 -0.320609 4 C s
Vector 58 Occ=0.000000D+00 E= 6.876811D-02
MO Center= 4.9D-01, 8.3D-02, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.581880 16 H s 69 0.451798 5 C pz
54 -0.430006 4 C pz 84 -0.426385 6 C pz
39 0.355026 3 C pz 65 0.356497 5 C pz
99 0.332492 7 C pz 9 -0.322011 1 C pz
218 0.308006 18 H s 80 -0.284881 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.344497D-02
MO Center= 7.3D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.963543 18 H s 212 0.865484 15 H s
6 -0.797834 1 C s 111 -0.690541 8 N s
171 0.545961 12 N s 220 -0.540388 19 H s
53 -0.504141 4 C py 51 -0.483769 4 C s
81 0.385130 6 C s 8 -0.369847 1 C py
Vector 60 Occ=0.000000D+00 E= 9.394624D-02
MO Center= 2.9D-01, -4.8D-01, 1.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336222 19 H s 6 -1.054624 1 C s
83 0.757419 6 C py 171 -0.704878 12 N s
38 0.646552 3 C py 216 0.573323 17 H s
218 0.553022 18 H s 82 -0.536022 6 C px
214 0.523946 16 H s 212 0.458983 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047680D-01
MO Center= -1.2D+00, 2.0D-01, 4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.573628 1 C s 212 -1.107257 15 H s
214 -1.001186 16 H s 111 -0.862908 8 N s
218 0.781280 18 H s 8 0.467763 1 C py
7 -0.404885 1 C px 21 -0.396179 2 C s
171 -0.394993 12 N s 53 -0.384948 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390126D-01
MO Center= -1.7D+00, -2.7D-01, -9.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.563737 17 H s 6 -0.931419 1 C s
96 0.914847 7 C s 8 0.892361 1 C py
171 0.891255 12 N s 36 -0.771519 3 C s
212 -0.487800 15 H s 51 0.464409 4 C s
220 -0.410395 19 H s 82 0.386966 6 C px
Vector 63 Occ=0.000000D+00 E= 1.470123D-01
MO Center= -1.2D+00, 4.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.187261 16 H s 212 -1.130923 15 H s
9 -1.053852 1 C pz 51 -0.844607 4 C s
218 0.721369 18 H s 81 0.551693 6 C s
220 -0.549433 19 H s 96 -0.498895 7 C s
171 -0.415664 12 N s 111 0.387982 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488769D-01
MO Center= -9.1D-02, -6.0D-01, 7.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.153651 8 N s 220 -1.130335 19 H s
81 0.918900 6 C s 214 -0.885148 16 H s
51 -0.803291 4 C s 83 -0.744171 6 C py
218 0.703108 18 H s 9 0.675763 1 C pz
98 0.654058 7 C py 171 -0.633014 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679755D-01
MO Center= 7.8D-01, 4.2D-01, 7.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.382193 2 C px 67 1.233422 5 C px
7 1.057602 1 C px 6 0.946947 1 C s
218 0.934120 18 H s 53 -0.779108 4 C py
83 0.761761 6 C py 38 0.753104 3 C py
98 -0.719639 7 C py 222 -0.597515 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693273D-01
MO Center= 1.9D-02, 7.8D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.881810 2 C s 66 1.763533 5 C s
36 -0.949899 3 C s 96 -0.872376 7 C s
7 -0.842410 1 C px 81 -0.721489 6 C s
82 -0.674938 6 C px 52 -0.596075 4 C px
171 0.582741 12 N s 6 -0.551017 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027441D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066358 8 N py 82 0.930216 6 C px
98 0.878060 7 C py 6 -0.845651 1 C s
111 -0.743983 8 N s 141 0.745486 10 O s
97 0.719255 7 C px 126 0.679226 9 O s
68 0.664084 5 C py 22 -0.648850 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118289D-01
MO Center= -9.1D-01, 1.7D+00, 4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.948913 12 N s 173 0.912072 12 N py
186 -0.816366 13 O s 36 0.750903 3 C s
81 0.737012 6 C s 37 -0.680136 3 C px
6 0.661212 1 C s 201 -0.651472 14 O s
66 -0.615547 5 C s 51 0.580136 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318502D-01
MO Center= 2.0D-01, 1.9D-01, -2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965874 5 C s 22 1.626071 2 C px
36 -1.596847 3 C s 6 1.549974 1 C s
7 1.261929 1 C px 83 -1.253787 6 C py
52 -1.217256 4 C px 37 -1.170972 3 C px
21 -1.053547 2 C s 67 -0.917131 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410447D-01
MO Center= 2.3D-01, -4.3D-01, -2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.932150 7 C s 82 1.375509 6 C px
36 -1.066635 3 C s 97 1.009979 7 C px
81 -0.896489 6 C s 53 -0.797676 4 C py
218 0.788856 18 H s 51 0.756734 4 C s
66 -0.746235 5 C s 52 -0.726519 4 C px
Vector 71 Occ=0.000000D+00 E= 2.618547D-01
MO Center= 1.5D-01, 7.6D-01, -1.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.583507 5 C s 96 -1.374153 7 C s
82 -0.938514 6 C px 38 -0.753811 3 C py
201 0.744290 14 O s 156 -0.670881 11 O s
172 -0.642706 12 N px 22 -0.630503 2 C px
98 0.623916 7 C py 173 -0.613275 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740321D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.853816 3 C s 52 1.077615 4 C px
96 -0.874866 7 C s 114 0.864658 8 N pz
126 0.862380 9 O s 23 -0.838879 2 C py
112 0.774443 8 N px 66 -0.729848 5 C s
141 -0.708182 10 O s 81 -0.653551 6 C s
Vector 73 Occ=0.000000D+00 E= 3.402050D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.638010 6 C s 97 -1.726279 7 C px
51 -1.562548 4 C s 23 1.541631 2 C py
68 1.481079 5 C py 36 -1.223109 3 C s
37 1.045438 3 C px 83 0.827512 6 C py
113 -0.761980 8 N py 141 -0.735459 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717551D-01
MO Center= 4.7D-03, -5.5D-02, -5.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950513 4 C s 22 3.013166 2 C px
81 2.997516 6 C s 96 -2.933265 7 C s
66 -2.912618 5 C s 67 2.862693 5 C px
37 -2.688062 3 C px 36 -2.659332 3 C s
83 2.482171 6 C py 98 -2.429757 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818591D-01
MO Center= -3.3D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.599540 2 C s 38 2.968537 3 C py
22 2.641703 2 C px 66 -1.987813 5 C s
37 1.842635 3 C px 98 -1.847434 7 C py
52 1.594826 4 C px 23 1.567580 2 C py
53 -1.401102 4 C py 172 -1.376263 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870395D-01
MO Center= 5.5D-01, 1.3D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.050887 7 C px 23 2.918057 2 C py
82 -2.916762 6 C px 68 -2.426697 5 C py
52 2.030391 4 C px 53 -1.744356 4 C py
37 1.628337 3 C px 98 1.398617 7 C py
38 1.250352 3 C py 83 -1.169772 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374400D-01
MO Center= 3.2D-01, -6.2D-02, -5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425208 2 C pz 23 -0.425760 2 C py
95 0.426946 7 C pz 37 -0.420994 3 C px
50 0.415939 4 C pz 80 0.378851 6 C pz
35 0.366906 3 C pz 99 -0.365713 7 C pz
97 0.336687 7 C px 65 0.333924 5 C pz
Vector 78 Occ=0.000000D+00 E= 4.471812D-01
MO Center= -7.6D-01, 2.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.252680 7 C s 36 1.199095 3 C s
38 1.045468 3 C py 173 0.967163 12 N py
37 -0.883084 3 C px 113 0.862060 8 N py
97 0.801082 7 C px 98 0.794271 7 C py
8 0.604355 1 C py 23 -0.559588 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489746D-01
MO Center= 3.0D-01, -6.4D-02, -3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.151692 2 C s 96 0.786396 7 C s
98 -0.782774 7 C py 22 0.719933 2 C px
66 0.580441 5 C s 113 -0.559868 8 N py
92 -0.525809 7 C s 36 0.519136 3 C s
38 0.516219 3 C py 32 -0.460101 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753263D-01
MO Center= 8.8D-01, -2.5D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303151 5 C px 81 1.543761 6 C s
51 1.504047 4 C s 36 -1.396145 3 C s
156 -1.137449 11 O s 96 -1.074174 7 C s
53 -0.972309 4 C py 83 0.925272 6 C py
82 -0.841260 6 C px 21 0.618331 2 C s
Vector 81 Occ=0.000000D+00 E= 4.850025D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.957357 5 C px 9 0.845748 1 C pz
96 -0.735510 7 C s 53 -0.652526 4 C py
51 0.647467 4 C s 38 0.612923 3 C py
81 0.587838 6 C s 82 -0.465134 6 C px
98 0.456480 7 C py 156 -0.448582 11 O s
Vector 82 Occ=0.000000D+00 E= 4.956494D-01
MO Center= 2.3D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.855755 7 C py 52 0.628548 4 C px
21 -0.523729 2 C s 96 0.504180 7 C s
7 0.496889 1 C px 38 -0.487835 3 C py
37 0.450969 3 C px 113 0.439435 8 N py
36 0.431646 3 C s 82 0.416989 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110612D-01
MO Center= 5.4D-01, 4.3D-04, -9.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.614701 6 C pz 80 0.560679 6 C pz
51 -0.484234 4 C s 54 0.419496 4 C pz
52 0.385499 4 C px 81 -0.378898 6 C s
35 -0.373586 3 C pz 50 -0.368373 4 C pz
82 0.368736 6 C px 173 -0.351710 12 N py
center of mass
--------------
x = 0.03077987 y = -0.00962822 z = -0.06160171
moments of inertia (a.u.)
------------------
3188.442998812616 29.694665428727 8.120708870520
29.694665428727 1914.490198285747 -79.325400282534
8.120708870520 -79.325400282534 4906.028211181884
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222733 -0.703131 -0.703131 2.628996
1 0 1 0 0.482401 0.328492 0.328492 -0.174584
1 0 0 1 0.031162 3.046729 3.046729 -6.062295
2 2 0 0 -52.163597 -518.665112 -518.665112 985.166627
2 1 1 0 4.654622 6.269015 6.269015 -7.883408
2 1 0 1 -0.637395 2.651981 2.651981 -5.941358
2 0 2 0 -71.514714 -818.935841 -818.935841 1566.356968
2 0 1 1 0.137695 -19.726739 -19.726739 39.591173
2 0 0 2 -58.751869 -55.584198 -55.584198 52.416526
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341358 -0.136335 0.096829 0.000006 0.000003 -0.000029
2 C -1.492504 -0.043954 -0.031787 -0.000046 -0.000002 -0.000081
3 C -0.074665 2.227230 0.012198 -0.000008 0.000060 -0.000121
4 C 2.569027 2.334918 -0.066617 -0.000005 0.000028 0.000101
5 C 3.974723 0.094764 -0.097938 0.000068 -0.000018 0.000058
6 C 2.684752 -2.219922 -0.095454 -0.000029 0.000039 -0.000220
7 C 0.045328 -2.236223 -0.123900 0.000047 -0.000069 0.000190
8 N -1.071360 -4.814586 -0.268451 -0.000022 -0.000010 -0.000005
9 O -2.848329 -5.159885 -1.754785 0.000018 0.000013 -0.000003
10 O -0.077005 -6.465483 1.060235 0.000016 0.000021 -0.000011
11 O 6.547793 0.025985 -0.129826 -0.000049 0.000004 0.000056
12 N -1.333766 4.736886 0.140665 0.000030 -0.000039 0.000020
13 O -3.490894 4.852374 1.044877 -0.000024 -0.000011 0.000032
14 O -0.116009 6.581518 -0.646052 -0.000018 0.000005 -0.000020
15 H -5.196841 1.182460 -1.267311 0.000010 0.000051 0.000011
16 H -4.998136 0.471408 1.976667 -0.000003 -0.000028 0.000022
17 H -5.041902 -2.041985 -0.306879 -0.000002 -0.000009 0.000009
18 H 3.469173 4.194808 -0.101848 0.000005 -0.000005 -0.000014
19 H 3.728869 -3.999291 -0.085082 0.000004 -0.000022 0.000058
20 H 7.187440 1.762977 -0.138922 0.000001 -0.000009 -0.000053
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -754.98372604 -4.2D-07 0.00005 0.00002 0.00145 0.00534 297.6
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 1.50988 -0.00001
2 Stretch 1 15 1.10139 0.00002
3 Stretch 1 16 1.10172 0.00001
4 Stretch 1 17 1.09544 0.00001
5 Stretch 2 3 1.41702 0.00001
6 Stretch 2 7 1.41790 0.00004
7 Stretch 3 4 1.40076 0.00001
8 Stretch 3 12 1.48738 -0.00003
9 Stretch 4 5 1.39960 0.00004
10 Stretch 4 18 1.09358 -0.00000
11 Stretch 5 6 1.40225 0.00000
12 Stretch 5 11 1.36220 -0.00005
13 Stretch 6 7 1.39683 -0.00002
14 Stretch 6 19 1.09175 0.00002
15 Stretch 7 8 1.48885 -0.00003
16 Stretch 8 9 1.23945 -0.00001
17 Stretch 8 10 1.23873 -0.00001
18 Stretch 11 20 0.97953 -0.00001
19 Stretch 12 13 1.23924 0.00003
20 Stretch 12 14 1.24154 0.00000
21 Bend 1 2 3 123.73750 -0.00003
22 Bend 1 2 7 123.23747 0.00002
23 Bend 2 1 15 111.12068 -0.00001
24 Bend 2 1 16 110.25670 -0.00000
25 Bend 2 1 17 111.03307 0.00001
26 Bend 2 3 4 124.25152 -0.00000
27 Bend 2 3 12 121.39069 -0.00003
28 Bend 2 7 6 124.64349 -0.00000
29 Bend 2 7 8 121.58526 0.00000
30 Bend 3 2 7 112.99319 0.00000
31 Bend 3 4 5 119.78210 -0.00001
32 Bend 3 4 18 118.17351 0.00001
33 Bend 3 12 13 118.31462 -0.00002
34 Bend 3 12 14 117.01194 0.00002
35 Bend 4 3 12 114.35749 0.00004
36 Bend 4 5 6 118.75794 0.00000
37 Bend 4 5 11 123.64394 0.00001
38 Bend 5 4 18 122.04440 0.00000
39 Bend 5 6 7 119.48214 0.00001
40 Bend 5 6 19 120.46500 -0.00000
41 Bend 5 11 20 108.68699 0.00001
42 Bend 6 5 11 117.59812 -0.00001
43 Bend 6 7 8 113.77113 -0.00000
44 Bend 7 6 19 120.05141 -0.00001
45 Bend 7 8 9 117.95778 -0.00000
46 Bend 7 8 10 116.65072 -0.00001
47 Bend 9 8 10 125.34439 0.00001
48 Bend 13 12 14 124.66674 0.00000
49 Bend 15 1 16 106.09098 0.00000
50 Bend 15 1 17 108.44429 0.00002
51 Bend 16 1 17 109.75840 -0.00001
52 Torsion 1 2 3 4 178.96865 -0.00001
53 Torsion 1 2 3 12 -1.24283 0.00001
54 Torsion 1 2 7 6 -176.08829 -0.00001
55 Torsion 1 2 7 8 4.04489 0.00001
56 Torsion 2 3 4 5 -2.49648 0.00001
57 Torsion 2 3 4 18 177.50372 0.00000
58 Torsion 2 3 12 13 23.98541 0.00000
59 Torsion 2 3 12 14 -156.91172 0.00001
60 Torsion 2 7 6 5 -3.23295 0.00002
61 Torsion 2 7 6 19 177.20233 -0.00001
62 Torsion 2 7 8 9 44.29721 -0.00000
63 Torsion 2 7 8 10 -138.06446 -0.00001
64 Torsion 3 2 1 15 48.97804 -0.00001
65 Torsion 3 2 1 16 -68.36197 -0.00001
66 Torsion 3 2 1 17 169.76936 0.00000
67 Torsion 3 2 7 6 1.92660 -0.00001
68 Torsion 3 2 7 8 -177.94022 0.00000
69 Torsion 3 4 5 6 1.14390 -0.00000
70 Torsion 3 4 5 11 -178.82345 -0.00001
71 Torsion 4 3 2 7 0.96526 -0.00000
72 Torsion 4 3 12 13 -156.20648 0.00002
73 Torsion 4 3 12 14 22.89640 0.00002
74 Torsion 4 5 6 7 1.54318 -0.00002
75 Torsion 4 5 6 19 -178.89394 0.00001
76 Torsion 4 5 11 20 -0.39986 -0.00002
77 Torsion 5 4 3 12 177.70168 -0.00001
78 Torsion 5 6 7 8 176.64308 0.00001
79 Torsion 6 5 4 18 -178.85631 0.00001
80 Torsion 6 5 11 20 179.63243 -0.00003
81 Torsion 6 7 8 9 -135.58306 0.00001
82 Torsion 6 7 8 10 42.05526 -0.00000
83 Torsion 7 2 1 15 -133.21953 -0.00002
84 Torsion 7 2 1 16 109.44046 -0.00002
85 Torsion 7 2 1 17 -12.42821 -0.00001
86 Torsion 7 2 3 12 -179.24622 0.00001
87 Torsion 7 6 5 11 -178.48748 -0.00001
88 Torsion 8 7 6 19 -2.92164 -0.00002
89 Torsion 11 5 4 18 1.17634 0.00000
90 Torsion 11 5 6 19 1.07539 0.00002
91 Torsion 12 3 4 18 -2.29812 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 289.0
Time prior to 1st pass: 289.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837062608 -1.64D+03 6.35D-05 7.66D-05 290.0
d= 0,ls=0.0,diis 2 -754.9837263726 -2.01D-05 9.61D-06 1.99D-06 290.9
d= 0,ls=0.0,diis 3 -754.9837263355 3.71D-08 8.86D-06 2.23D-06 291.9
Total DFT energy = -754.983726335503
One electron energy = -2792.049229759225
Coulomb energy = 1245.667369157687
Exchange-Corr. energy = -95.869231930524
Nuclear repulsion energy = 887.267366196559
Numeric. integr. density = 102.000016793835
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912375D+00
MO Center= -2.3D+00, -7.2D-02, 5.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136154D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351045 8 N s 111 0.243341 8 N s
122 0.232310 9 O s 137 0.233134 10 O s
126 0.194140 9 O s 141 0.189916 10 O s
106 -0.163742 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134492D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351266 12 N s 171 0.240249 12 N s
182 0.233849 13 O s 197 0.231139 14 O s
186 0.195592 13 O s 201 0.188817 14 O s
166 -0.163538 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009184D+00
MO Center= 3.2D+00, 1.6D-01, -6.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469205 11 O s 152 0.437373 11 O s
151 -0.201080 11 O s 62 0.158983 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743991D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316449 9 O s 137 -0.314588 10 O s
126 0.300728 9 O s 141 -0.297575 10 O s
108 -0.217216 8 N px 110 -0.218113 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.720063D-01
MO Center= -8.5D-01, 2.8D+00, 9.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314193 13 O s 197 -0.314216 14 O s
201 -0.309348 14 O s 186 0.307243 13 O s
168 -0.264432 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356911D-01
MO Center= 2.9D-01, 3.9D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202469 7 C s 32 0.201453 3 C s
17 0.194056 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659463D-01
MO Center= 7.0D-02, 2.1D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226214 3 C s 92 -0.222605 7 C s
109 -0.168375 8 N py 169 -0.168929 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391829D-01
MO Center= 5.4D-01, -1.8D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225362 5 C s 17 -0.195005 2 C s
77 0.160299 6 C s 47 0.158844 4 C s
66 0.156054 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863396D-01
MO Center= -7.9D-01, -5.3D-02, -8.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206410 1 C s 6 0.201280 1 C s
111 -0.166493 8 N s 109 -0.164982 8 N py
171 -0.164446 12 N s 17 0.163144 2 C s
169 0.158299 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543993D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240903 4 C s 51 0.216501 4 C s
77 -0.215501 6 C s 64 0.208657 5 C py
81 -0.183270 6 C s 171 -0.179131 12 N s
33 0.151029 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273358D-01
MO Center= -5.6D-01, -1.5D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247998 1 C s 2 0.230911 1 C s
18 -0.195170 2 C px 94 -0.173186 7 C py
34 0.156337 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776365D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267714 11 O px 93 0.187973 7 C px
154 0.181003 11 O py 81 0.168665 6 C s
62 -0.158789 5 C s 6 0.157304 1 C s
221 0.152824 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431747D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317990 12 N s 186 -0.267882 13 O s
201 -0.262045 14 O s 167 0.204406 12 N s
111 -0.185222 8 N s 19 -0.183357 2 C py
141 0.176248 10 O s 197 -0.162851 14 O s
182 -0.160375 13 O s 32 -0.157849 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230149D-01
MO Center= 3.0D-01, -6.3D-01, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.260054 10 O s 111 0.244192 8 N s
126 -0.235730 9 O s 186 -0.185622 13 O s
63 -0.178155 5 C px 153 0.160604 11 O px
49 -0.158311 4 C py 107 0.155614 8 N s
Vector 29 Occ=2.000000D+00 E=-5.024670D-01
MO Center= -8.3D-02, -2.4D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.216806 8 N px 170 -0.179985 12 N pz
33 -0.175173 3 C px 125 -0.165589 9 O pz
48 0.164067 4 C px 110 -0.164794 8 N pz
64 0.160159 5 C py 126 0.158906 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889468D-01
MO Center= -2.9D-01, 2.6D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244509 12 N py 110 0.233119 8 N pz
201 0.198411 14 O s 108 -0.186927 8 N px
170 -0.171475 12 N pz 200 -0.156503 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.832388D-01
MO Center= -1.8D-01, 1.7D+00, -7.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.324413 12 N pz 201 0.217093 14 O s
198 0.189842 14 O px 48 0.185112 4 C px
174 0.175874 12 N pz 185 0.167832 13 O pz
169 -0.155356 12 N py 33 -0.154098 3 C px
Vector 32 Occ=2.000000D+00 E=-4.754935D-01
MO Center= -3.7D-01, 5.3D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.226544 12 N pz 126 0.214097 9 O s
109 0.210617 8 N py 19 0.178911 2 C py
123 -0.174710 9 O px 94 -0.170529 7 C py
186 -0.168176 13 O s 49 -0.159324 4 C py
183 0.158885 13 O px 110 0.152413 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677379D-01
MO Center= 5.6D-02, -1.5D+00, 4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315752 10 O s 110 -0.269567 8 N pz
139 -0.214900 10 O py 126 -0.193545 9 O s
123 0.182070 9 O px 137 0.157857 10 O s
138 0.154541 10 O px 79 0.151050 6 C py
109 0.151228 8 N py
Vector 34 Occ=2.000000D+00 E=-4.645887D-01
MO Center= 3.5D-02, -6.0D-01, -1.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193738 9 O s 108 0.185925 8 N px
168 0.186181 12 N px 186 0.185069 13 O s
141 -0.181072 10 O s 78 -0.168201 6 C px
81 -0.163359 6 C s 183 -0.159885 13 O px
219 -0.153336 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498836D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.255909 12 N px 201 -0.236562 14 O s
186 0.227478 13 O s 199 -0.226480 14 O py
183 -0.217596 13 O px 21 0.164634 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374786D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241984 8 N px 78 0.225878 6 C px
93 -0.213733 7 C px 125 -0.192962 9 O pz
153 0.187687 11 O px 19 -0.164380 2 C py
140 -0.165008 10 O pz 64 -0.155550 5 C py
63 -0.153567 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026639D-01
MO Center= 7.5D-01, 5.3D-02, -6.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259686 5 C pz 155 0.259437 11 O pz
5 0.184986 1 C pz 20 0.170322 2 C pz
159 0.168055 11 O pz 80 0.158793 6 C pz
50 0.155369 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923318D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238195 6 C py 154 -0.210906 11 O py
4 0.191562 1 C py 49 0.185335 4 C py
64 -0.161223 5 C py 219 -0.161442 19 H s
153 0.158592 11 O px 217 0.157610 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819995D-01
MO Center= -3.6D-01, 9.4D-02, 6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332862 1 C pz 155 -0.278065 11 O pz
65 -0.213074 5 C pz 159 -0.187342 11 O pz
213 0.175794 16 H s 9 0.167172 1 C pz
20 0.151155 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672510D-01
MO Center= -4.3D-01, -7.1D-04, 7.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345206 2 C px 3 0.323815 1 C px
78 -0.201481 6 C px 7 0.184291 1 C px
93 0.170951 7 C px 51 0.157337 4 C s
49 -0.151309 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530203D-01
MO Center= -1.2D+00, -1.1D-01, -9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.350249 1 C py 215 -0.222026 17 H s
33 0.185872 3 C px 216 -0.184219 17 H s
8 0.169484 1 C py 154 0.162861 11 O py
48 -0.159546 4 C px 211 0.150654 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523661D-01
MO Center= 1.8D+00, -3.6D-02, -5.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.328776 11 O py 64 -0.218441 5 C py
153 -0.215550 11 O px 79 0.205459 6 C py
158 0.201818 11 O py 49 0.195508 4 C py
156 -0.188726 11 O s 51 -0.185482 4 C s
157 -0.164079 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226251D-01
MO Center= 5.1D-01, -3.4D-02, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348925 11 O pz 159 0.252836 11 O pz
95 -0.223785 7 C pz 35 -0.212033 3 C pz
5 0.199586 1 C pz 20 -0.170597 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850932D-01
MO Center= -2.9D-01, 4.2D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.268137 13 O pz 95 0.220351 7 C pz
35 -0.215768 3 C pz 200 -0.199439 14 O pz
50 -0.197811 4 C pz 80 0.188212 6 C pz
189 0.186398 13 O pz 123 0.174403 9 O px
183 0.169496 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837303D-01
MO Center= -4.8D-01, -1.9D+00, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.359262 10 O px 125 0.306379 9 O pz
140 -0.257326 10 O pz 142 0.243094 10 O px
129 0.217594 9 O pz 123 -0.207771 9 O px
144 -0.180983 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803305D-01
MO Center= -6.9D-01, 1.3D+00, -3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.352423 14 O pz 185 0.326262 13 O pz
204 -0.246341 14 O pz 198 -0.235829 14 O px
189 0.228649 13 O pz 123 -0.189647 9 O px
140 -0.179401 10 O pz 202 -0.158728 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700729D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321939 9 O py 184 -0.299613 13 O py
199 -0.258777 14 O py 139 0.229970 10 O py
128 0.225079 9 O py 188 -0.207683 13 O py
203 -0.182278 14 O py 36 -0.165159 3 C s
143 0.165540 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600489D-01
MO Center= -6.3D-01, -2.0D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.293011 9 O py 139 0.286752 10 O py
199 0.272745 14 O py 128 0.208989 9 O py
184 0.208868 13 O py 143 0.206076 10 O py
198 -0.202030 14 O px 203 0.194095 14 O py
94 0.180165 7 C py 34 0.168433 3 C py
Vector 49 Occ=2.000000D+00 E=-2.449776D-01
MO Center= -8.6D-01, 1.5D+00, 7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.432989 13 O py 198 0.328312 14 O px
188 0.293456 13 O py 202 0.228161 14 O px
124 0.214603 9 O py
Vector 50 Occ=2.000000D+00 E=-2.434433D-01
MO Center= -3.4D-01, -1.3D+00, -4.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.313782 9 O py 138 -0.251380 10 O px
139 -0.218259 10 O py 128 0.212780 9 O py
140 -0.208327 10 O pz 80 0.199667 6 C pz
184 -0.199638 13 O py 142 -0.172625 10 O px
125 -0.160811 9 O pz 198 -0.152635 14 O px
Vector 51 Occ=2.000000D+00 E=-2.302959D-01
MO Center= 9.6D-01, -2.8D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338409 11 O pz 20 0.295156 2 C pz
159 0.267221 11 O pz 65 -0.242780 5 C pz
50 -0.224935 4 C pz 24 0.206920 2 C pz
80 -0.185927 6 C pz 54 -0.176805 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303964D-01
MO Center= -1.9D-01, 7.8D-01, 2.0D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.316074 12 N pz 185 -0.267937 13 O pz
200 -0.251872 14 O pz 54 -0.240569 4 C pz
80 0.240301 6 C pz 84 0.238754 6 C pz
174 0.237630 12 N pz 50 -0.227700 4 C pz
189 -0.221481 13 O pz 204 -0.212671 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217292D-01
MO Center= -6.8D-01, -1.1D+00, -7.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.302009 8 N pz 108 -0.263248 8 N px
114 0.254693 8 N pz 140 -0.239020 10 O pz
125 -0.232860 9 O pz 170 0.228560 12 N pz
20 -0.223269 2 C pz 24 -0.210902 2 C pz
123 0.204473 9 O px 144 -0.196383 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.601132D-02
MO Center= 3.1D-01, -4.0D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418715 7 C pz 95 0.395208 7 C pz
54 0.360336 4 C pz 50 0.283018 4 C pz
24 -0.211413 2 C pz 39 -0.204858 3 C pz
65 -0.200498 5 C pz 69 -0.197996 5 C pz
84 -0.195041 6 C pz 110 -0.192478 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.143804D-02
MO Center= 4.6D-01, 5.8D-01, 4.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.371522 5 C pz 65 0.362800 5 C pz
39 -0.353929 3 C pz 35 -0.331912 3 C pz
84 -0.318876 6 C pz 24 0.295690 2 C pz
20 0.280373 2 C pz 170 0.271163 12 N pz
80 -0.246190 6 C pz 174 0.207834 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.300609D-03
MO Center= 3.5D+00, 1.1D+00, -7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285736 20 H s 156 -0.958441 11 O s
53 -0.576614 4 C py 218 0.490002 18 H s
158 -0.434858 11 O py 66 -0.353606 5 C s
154 -0.305621 11 O py 67 0.288034 5 C px
68 -0.250095 5 C py 38 0.188181 3 C py
Vector 57 Occ=0.000000D+00 E= 2.898151D-02
MO Center= 4.1D-01, 2.2D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809883 8 N s 171 0.792301 12 N s
218 0.639339 18 H s 96 -0.634513 7 C s
220 0.606634 19 H s 66 -0.560076 5 C s
36 -0.536333 3 C s 6 0.529724 1 C s
156 0.322989 11 O s 51 -0.320372 4 C s
Vector 58 Occ=0.000000D+00 E= 6.881482D-02
MO Center= 4.9D-01, 8.3D-02, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.581253 16 H s 69 0.451898 5 C pz
54 -0.430206 4 C pz 84 -0.426666 6 C pz
39 0.355289 3 C pz 65 0.356515 5 C pz
99 0.332844 7 C pz 9 -0.322526 1 C pz
218 0.307026 18 H s 80 -0.285026 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.343566D-02
MO Center= 7.4D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.964201 18 H s 212 0.863638 15 H s
6 -0.797374 1 C s 111 -0.691460 8 N s
171 0.546202 12 N s 220 -0.539862 19 H s
53 -0.504903 4 C py 51 -0.483855 4 C s
81 0.384562 6 C s 8 -0.369720 1 C py
Vector 60 Occ=0.000000D+00 E= 9.395471D-02
MO Center= 2.9D-01, -4.8D-01, 5.6D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336610 19 H s 6 -1.051888 1 C s
83 0.757647 6 C py 171 -0.705832 12 N s
38 0.646227 3 C py 216 0.573458 17 H s
218 0.553753 18 H s 82 -0.535834 6 C px
214 0.520368 16 H s 212 0.458127 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047969D-01
MO Center= -1.2D+00, 2.0D-01, 4.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.576428 1 C s 212 -1.109014 15 H s
214 -1.001873 16 H s 111 -0.862686 8 N s
218 0.779081 18 H s 8 0.468726 1 C py
7 -0.404850 1 C px 21 -0.398650 2 C s
171 -0.393573 12 N s 53 -0.383777 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390477D-01
MO Center= -1.7D+00, -2.7D-01, -9.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.567443 17 H s 6 -0.932859 1 C s
96 0.913998 7 C s 8 0.892515 1 C py
171 0.890788 12 N s 36 -0.769987 3 C s
212 -0.476955 15 H s 51 0.466020 4 C s
220 -0.412950 19 H s 82 0.387272 6 C px
Vector 63 Occ=0.000000D+00 E= 1.470711D-01
MO Center= -1.3D+00, 4.1D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.187108 16 H s 212 -1.134496 15 H s
9 -1.054407 1 C pz 51 -0.840044 4 C s
218 0.717974 18 H s 81 0.549904 6 C s
220 -0.550210 19 H s 96 -0.493399 7 C s
171 -0.408178 12 N s 111 0.390167 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488943D-01
MO Center= -8.4D-02, -5.9D-01, 7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.150443 8 N s 220 -1.129450 19 H s
81 0.921057 6 C s 214 -0.885443 16 H s
51 -0.807418 4 C s 83 -0.742842 6 C py
218 0.707099 18 H s 9 0.674907 1 C pz
98 0.652900 7 C py 171 -0.638641 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679769D-01
MO Center= 8.1D-01, 4.3D-01, 6.4D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.377747 2 C px 67 1.235637 5 C px
7 1.043458 1 C px 6 0.937275 1 C s
218 0.937621 18 H s 53 -0.775330 4 C py
83 0.759649 6 C py 38 0.754258 3 C py
98 -0.725018 7 C py 222 -0.597908 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693129D-01
MO Center= -1.4D-02, 7.0D-02, -1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.888642 2 C s 66 1.761559 5 C s
36 -0.947373 3 C s 96 -0.872042 7 C s
7 -0.859460 1 C px 81 -0.727276 6 C s
82 -0.673702 6 C px 52 -0.590135 4 C px
171 0.582345 12 N s 6 -0.566562 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027360D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066402 8 N py 82 0.929972 6 C px
98 0.877021 7 C py 6 -0.847737 1 C s
111 -0.747711 8 N s 141 0.746369 10 O s
97 0.718733 7 C px 126 0.680456 9 O s
68 0.662832 5 C py 22 -0.648406 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118371D-01
MO Center= -9.1D-01, 1.7D+00, 4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.949485 12 N s 173 0.913361 12 N py
186 -0.816913 13 O s 36 0.753115 3 C s
81 0.735905 6 C s 37 -0.680078 3 C px
6 0.654724 1 C s 201 -0.652593 14 O s
66 -0.617248 5 C s 51 0.578283 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318838D-01
MO Center= 2.0D-01, 2.0D-01, -2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965832 5 C s 22 1.625574 2 C px
36 -1.596299 3 C s 6 1.549880 1 C s
7 1.261205 1 C px 83 -1.253698 6 C py
52 -1.218074 4 C px 37 -1.172347 3 C px
21 -1.053013 2 C s 67 -0.915513 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410112D-01
MO Center= 2.3D-01, -4.2D-01, -2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.927984 7 C s 82 1.373289 6 C px
36 -1.064284 3 C s 97 1.010395 7 C px
81 -0.896587 6 C s 53 -0.798234 4 C py
218 0.790026 18 H s 51 0.755003 4 C s
66 -0.743007 5 C s 52 -0.726016 4 C px
Vector 71 Occ=0.000000D+00 E= 2.617187D-01
MO Center= 1.5D-01, 7.5D-01, -1.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.585300 5 C s 96 -1.381796 7 C s
82 -0.941851 6 C px 38 -0.754879 3 C py
201 0.743093 14 O s 156 -0.669827 11 O s
172 -0.643048 12 N px 22 -0.629881 2 C px
98 0.622021 7 C py 173 -0.613280 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740931D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.853458 3 C s 52 1.079440 4 C px
96 -0.870726 7 C s 114 0.864651 8 N pz
126 0.862600 9 O s 23 -0.836636 2 C py
112 0.774790 8 N px 66 -0.733985 5 C s
141 -0.709075 10 O s 81 -0.653281 6 C s
Vector 73 Occ=0.000000D+00 E= 3.402419D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.636620 6 C s 97 -1.726118 7 C px
51 -1.565683 4 C s 23 1.543139 2 C py
68 1.480558 5 C py 36 -1.221280 3 C s
37 1.048052 3 C px 83 0.826407 6 C py
113 -0.761642 8 N py 141 -0.734868 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717709D-01
MO Center= 4.6D-03, -5.5D-02, -5.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.951456 4 C s 22 3.012775 2 C px
81 3.000139 6 C s 96 -2.934170 7 C s
66 -2.912912 5 C s 67 2.864188 5 C px
37 -2.687366 3 C px 36 -2.659491 3 C s
83 2.481864 6 C py 98 -2.427905 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818755D-01
MO Center= -3.0D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.594706 2 C s 38 2.976676 3 C py
22 2.640789 2 C px 66 -1.989920 5 C s
37 1.853236 3 C px 98 -1.838569 7 C py
52 1.609004 4 C px 23 1.585094 2 C py
53 -1.412906 4 C py 172 -1.379932 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870825D-01
MO Center= 5.5D-01, 1.4D-01, -5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.047231 7 C px 23 2.908929 2 C py
82 -2.912721 6 C px 68 -2.422433 5 C py
52 2.022755 4 C px 53 -1.733674 4 C py
37 1.619958 3 C px 98 1.412990 7 C py
38 1.231087 3 C py 83 -1.175138 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374392D-01
MO Center= 3.2D-01, -6.0D-02, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425192 2 C pz 95 0.426850 7 C pz
23 -0.422952 2 C py 37 -0.418184 3 C px
50 0.416508 4 C pz 80 0.379057 6 C pz
35 0.367277 3 C pz 99 -0.365731 7 C pz
65 0.334304 5 C pz 97 0.334381 7 C px
Vector 78 Occ=0.000000D+00 E= 4.472777D-01
MO Center= -7.6D-01, 2.9D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.244859 7 C s 36 1.204647 3 C s
38 1.053641 3 C py 173 0.972137 12 N py
37 -0.882551 3 C px 113 0.858898 8 N py
97 0.802604 7 C px 98 0.790259 7 C py
8 0.601805 1 C py 23 -0.558077 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489866D-01
MO Center= 2.9D-01, -7.7D-02, -3.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.151682 2 C s 96 0.795510 7 C s
98 -0.789305 7 C py 22 0.719463 2 C px
66 0.580278 5 C s 113 -0.566785 8 N py
92 -0.528140 7 C s 36 0.509557 3 C s
38 0.509318 3 C py 32 -0.457074 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753322D-01
MO Center= 8.8D-01, -2.6D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303317 5 C px 81 1.543172 6 C s
51 1.504236 4 C s 36 -1.393957 3 C s
156 -1.137732 11 O s 96 -1.075533 7 C s
53 -0.972298 4 C py 83 0.924357 6 C py
82 -0.841088 6 C px 21 0.616585 2 C s
Vector 81 Occ=0.000000D+00 E= 4.849746D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.956623 5 C px 9 0.845587 1 C pz
96 -0.734333 7 C s 53 -0.651873 4 C py
51 0.646601 4 C s 38 0.610238 3 C py
81 0.586461 6 C s 82 -0.463679 6 C px
98 0.457064 7 C py 156 -0.448432 11 O s
Vector 82 Occ=0.000000D+00 E= 4.957082D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.855519 7 C py 52 0.629044 4 C px
21 -0.525447 2 C s 96 0.506934 7 C s
7 0.497296 1 C px 38 -0.490637 3 C py
37 0.451521 3 C px 113 0.439272 8 N py
36 0.433763 3 C s 82 0.419456 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110644D-01
MO Center= 5.4D-01, -2.9D-03, -7.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.615520 6 C pz 80 0.561318 6 C pz
51 -0.482045 4 C s 54 0.419948 4 C pz
52 0.386515 4 C px 81 -0.379091 6 C s
35 -0.373765 3 C pz 50 -0.368654 4 C pz
82 0.365802 6 C px 173 -0.349368 12 N py
center of mass
--------------
x = 0.03083615 y = -0.00962834 z = -0.06151539
moments of inertia (a.u.)
------------------
3188.251286553359 29.645291492520 8.013579901404
29.645291492520 1914.409658804431 -79.674034446678
8.013579901404 -79.674034446678 4906.671699086905
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.220620 -0.706775 -0.706775 2.634170
1 0 1 0 0.480377 0.327455 0.327455 -0.174534
1 0 0 1 0.029645 3.042121 3.042121 -6.054598
2 2 0 0 -52.169764 -518.761517 -518.761517 985.353270
2 1 1 0 4.654275 6.256728 6.256728 -7.859182
2 1 0 1 -0.645410 2.624975 2.624975 -5.895359
2 0 2 0 -71.536353 -819.014360 -819.014360 1566.492367
2 0 1 1 0.142219 -19.814732 -19.814732 39.771683
2 0 0 2 -58.741758 -55.463830 -55.463830 52.185902
Line search:
step= 1.00 grad=-7.6D-07 hess= 4.7D-07 energy= -754.983726 mode=accept
new step= 1.00 predicted energy= -754.983726
--------
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 C 6.0000 -2.29736477 -0.07238252 0.05151474
2 C 6.0000 -0.78982803 -0.02333726 -0.01641249
3 C 6.0000 -0.03954779 1.17872396 0.00699145
4 C 6.0000 1.35945740 1.23552908 -0.03478485
5 C 6.0000 2.10335696 0.05011987 -0.05210021
6 C 6.0000 1.42076440 -1.17473440 -0.05095185
7 C 6.0000 0.02404175 -1.18330352 -0.06554875
8 N 7.0000 -0.56687121 -2.54785822 -0.14204769
9 O 8.0000 -1.50760619 -2.73042511 -0.92810983
10 O 8.0000 -0.04011488 -3.42160855 0.56047605
11 O 8.0000 3.46493031 0.01378831 -0.06915972
12 N 7.0000 -0.70569858 2.50669352 0.07469976
13 O 8.0000 -1.84891130 2.56744281 0.54927826
14 O 8.0000 -0.05984566 3.48343111 -0.33803633
15 H 1.0000 -2.74978177 0.62327363 -0.67279514
16 H 1.0000 -2.64522735 0.25303000 1.04491188
17 H 1.0000 -2.66806826 -1.08142310 -0.15909758
18 H 1.0000 1.83577366 2.21975183 -0.05292856
19 H 1.0000 1.97298039 -2.11653234 -0.04594716
20 H 1.0000 3.80335699 0.93297383 -0.07449904
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2673661966
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6341702660 -0.1745335903 -6.0545978316
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 292.0
Time prior to 1st pass: 292.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837263325 -1.64D+03 2.22D-05 2.42D-06 292.9
d= 0,ls=0.0,diis 2 -754.9837218769 4.46D-06 1.82D-05 4.31D-05 293.9
d= 0,ls=0.0,diis 3 -754.9837264939 -4.62D-06 3.09D-06 9.93D-07 294.8
d= 0,ls=0.0,diis 4 -754.9837266088 -1.15D-07 3.77D-07 7.12D-09 295.8
Total DFT energy = -754.983726608755
One electron energy = -2792.048457424244
Coulomb energy = 1245.666689840666
Exchange-Corr. energy = -95.869325221736
Nuclear repulsion energy = 887.267366196559
Numeric. integr. density = 102.000016794978
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912405D+00
MO Center= -2.3D+00, -7.2D-02, 5.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136182D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351069 8 N s 111 0.243372 8 N s
122 0.232368 9 O s 137 0.233059 10 O s
126 0.194192 9 O s 141 0.189845 10 O s
106 -0.163751 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134462D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351260 12 N s 171 0.240236 12 N s
182 0.233889 13 O s 197 0.231120 14 O s
186 0.195631 13 O s 201 0.188798 14 O s
166 -0.163537 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009172D+00
MO Center= 3.2D+00, 1.6D-01, -6.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469203 11 O s 152 0.437371 11 O s
151 -0.201079 11 O s 62 0.158986 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744170D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316421 9 O s 137 -0.314600 10 O s
126 0.300702 9 O s 141 -0.297572 10 O s
108 -0.217229 8 N px 110 -0.218125 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719821D-01
MO Center= -8.5D-01, 2.8D+00, 9.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314188 13 O s 197 -0.314233 14 O s
201 -0.309364 14 O s 186 0.307249 13 O s
168 -0.264422 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357068D-01
MO Center= 2.9D-01, 2.8D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202592 7 C s 32 0.201341 3 C s
17 0.194095 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659536D-01
MO Center= 7.0D-02, 2.2D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226276 3 C s 92 -0.222559 7 C s
109 -0.168413 8 N py 169 -0.168906 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391962D-01
MO Center= 5.4D-01, -1.8D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225347 5 C s 17 -0.195020 2 C s
77 0.160404 6 C s 47 0.158772 4 C s
66 0.156048 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863531D-01
MO Center= -7.9D-01, -5.3D-02, -8.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206400 1 C s 6 0.201276 1 C s
111 -0.166521 8 N s 109 -0.165025 8 N py
171 -0.164405 12 N s 17 0.163104 2 C s
169 0.158297 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543970D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240932 4 C s 51 0.216506 4 C s
77 -0.215501 6 C s 64 0.208649 5 C py
81 -0.183281 6 C s 171 -0.179170 12 N s
33 0.151030 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273538D-01
MO Center= -5.6D-01, -1.5D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248005 1 C s 2 0.230913 1 C s
18 -0.195187 2 C px 94 -0.173225 7 C py
34 0.156327 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776490D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267694 11 O px 93 0.188004 7 C px
154 0.181019 11 O py 81 0.168601 6 C s
62 -0.158815 5 C s 6 0.157298 1 C s
221 0.152825 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431742D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317940 12 N s 186 -0.267800 13 O s
201 -0.261992 14 O s 167 0.204378 12 N s
111 -0.185331 8 N s 19 -0.183473 2 C py
141 0.176299 10 O s 197 -0.162819 14 O s
182 -0.160337 13 O s 32 -0.157849 3 C s
Vector 28 Occ=2.000000D+00 E=-5.230129D-01
MO Center= 3.0D-01, -6.3D-01, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.259914 10 O s 111 0.244160 8 N s
126 -0.235866 9 O s 186 -0.185750 13 O s
63 -0.178166 5 C px 153 0.160612 11 O px
49 -0.158275 4 C py 107 0.155591 8 N s
Vector 29 Occ=2.000000D+00 E=-5.024692D-01
MO Center= -8.3D-02, -2.4D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.217180 8 N px 170 -0.179646 12 N pz
33 -0.175045 3 C px 110 -0.165095 8 N pz
125 -0.165809 9 O pz 48 0.163960 4 C px
64 0.160183 5 C py 126 0.158944 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889460D-01
MO Center= -2.9D-01, 2.6D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244393 12 N py 110 0.233127 8 N pz
201 0.198413 14 O s 108 -0.186556 8 N px
170 -0.172009 12 N pz 200 -0.156692 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.832200D-01
MO Center= -1.8D-01, 1.7D+00, -7.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.323851 12 N pz 201 0.217165 14 O s
198 0.189972 14 O px 48 0.185245 4 C px
174 0.175575 12 N pz 185 0.167754 13 O pz
169 -0.155746 12 N py 33 -0.154127 3 C px
Vector 32 Occ=2.000000D+00 E=-4.755042D-01
MO Center= -3.8D-01, 5.7D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.227169 12 N pz 126 0.214203 9 O s
109 0.210129 8 N py 19 0.178928 2 C py
123 -0.174780 9 O px 94 -0.170376 7 C py
186 -0.168368 13 O s 49 -0.159041 4 C py
183 0.159170 13 O px 110 0.152590 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677391D-01
MO Center= 5.7D-02, -1.5D+00, 4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316071 10 O s 110 -0.269375 8 N pz
139 -0.214882 10 O py 126 -0.193289 9 O s
123 0.181845 9 O px 137 0.158013 10 O s
138 0.154630 10 O px 79 0.151049 6 C py
109 0.151614 8 N py
Vector 34 Occ=2.000000D+00 E=-4.645973D-01
MO Center= 3.7D-02, -5.9D-01, -1.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193389 9 O s 108 0.185828 8 N px
168 0.186114 12 N px 186 0.184971 13 O s
141 -0.180910 10 O s 78 -0.168253 6 C px
81 -0.163523 6 C s 183 -0.159790 13 O px
219 -0.153514 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498790D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256073 12 N px 201 -0.236704 14 O s
186 0.227612 13 O s 199 -0.226582 14 O py
183 -0.217714 13 O px 21 0.164614 2 C s
Vector 36 Occ=2.000000D+00 E=-4.374996D-01
MO Center= 1.2D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.241986 8 N px 78 0.225781 6 C px
93 -0.213668 7 C px 125 -0.192946 9 O pz
153 0.187658 11 O px 19 -0.164456 2 C py
140 -0.165046 10 O pz 64 -0.155572 5 C py
63 -0.153529 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026700D-01
MO Center= 7.4D-01, 5.3D-02, -6.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259560 5 C pz 155 0.259259 11 O pz
5 0.185154 1 C pz 20 0.170431 2 C pz
159 0.167936 11 O pz 80 0.158805 6 C pz
50 0.155278 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923366D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.238177 6 C py 154 -0.210855 11 O py
4 0.191597 1 C py 49 0.185370 4 C py
64 -0.161236 5 C py 219 -0.161429 19 H s
153 0.158532 11 O px 217 0.157607 18 H s
Vector 39 Occ=2.000000D+00 E=-3.820088D-01
MO Center= -3.5D-01, 9.4D-02, 6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332782 1 C pz 155 -0.278167 11 O pz
65 -0.213216 5 C pz 159 -0.187407 11 O pz
213 0.175752 16 H s 9 0.167144 1 C pz
20 0.151063 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672721D-01
MO Center= -4.3D-01, -4.4D-04, 7.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345240 2 C px 3 0.323845 1 C px
78 -0.201501 6 C px 7 0.184301 1 C px
93 0.171012 7 C px 51 0.157173 4 C s
49 -0.151244 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530333D-01
MO Center= -1.2D+00, -1.2D-01, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.351663 1 C py 215 -0.222555 17 H s
33 0.185148 3 C px 216 -0.184536 17 H s
8 0.170330 1 C py 48 -0.157404 4 C px
154 0.157581 11 O py 211 0.151849 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523660D-01
MO Center= 1.9D+00, -3.2D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.331462 11 O py 64 -0.218763 5 C py
153 -0.217279 11 O px 79 0.204891 6 C py
158 0.203449 11 O py 49 0.195016 4 C py
156 -0.190124 11 O s 51 -0.186024 4 C s
157 -0.165349 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226330D-01
MO Center= 5.1D-01, -3.5D-02, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348922 11 O pz 159 0.252830 11 O pz
95 -0.223957 7 C pz 35 -0.211868 3 C pz
5 0.199593 1 C pz 20 -0.170639 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850956D-01
MO Center= -2.9D-01, 4.2D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.268056 13 O pz 95 0.220150 7 C pz
35 -0.215701 3 C pz 200 -0.199274 14 O pz
50 -0.197684 4 C pz 80 0.188067 6 C pz
189 0.186348 13 O pz 123 0.175289 9 O px
183 0.169266 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837249D-01
MO Center= -4.8D-01, -1.9D+00, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.359672 10 O px 125 0.306548 9 O pz
140 -0.257295 10 O pz 142 0.243377 10 O px
129 0.217729 9 O pz 123 -0.207680 9 O px
144 -0.180968 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.803219D-01
MO Center= -6.9D-01, 1.4D+00, -3.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.353043 14 O pz 185 0.326869 13 O pz
204 -0.246770 14 O pz 198 -0.236090 14 O px
189 0.229080 13 O pz 123 -0.188882 9 O px
140 -0.178547 10 O pz 202 -0.158907 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700752D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322652 9 O py 184 -0.299335 13 O py
199 -0.258310 14 O py 139 0.230350 10 O py
128 0.225577 9 O py 188 -0.207487 13 O py
203 -0.181946 14 O py 143 0.165822 10 O py
36 -0.164955 3 C s
Vector 48 Occ=2.000000D+00 E=-2.600446D-01
MO Center= -6.3D-01, -1.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.293006 9 O py 139 0.286065 10 O py
199 0.273079 14 O py 128 0.208971 9 O py
184 0.209802 13 O py 143 0.205608 10 O py
198 -0.201930 14 O px 203 0.194347 14 O py
94 0.179955 7 C py 34 0.168648 3 C py
Vector 49 Occ=2.000000D+00 E=-2.449718D-01
MO Center= -8.5D-01, 1.4D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.431908 13 O py 198 0.327930 14 O px
188 0.292712 13 O py 202 0.227909 14 O px
124 0.215525 9 O py
Vector 50 Occ=2.000000D+00 E=-2.434433D-01
MO Center= -3.4D-01, -1.2D+00, -4.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.312428 9 O py 138 -0.250992 10 O px
139 -0.218272 10 O py 128 0.211839 9 O py
140 -0.207940 10 O pz 184 -0.201400 13 O py
80 0.199391 6 C pz 142 -0.172355 10 O px
125 -0.160510 9 O pz 198 -0.153999 14 O px
Vector 51 Occ=2.000000D+00 E=-2.303038D-01
MO Center= 9.6D-01, -2.8D-02, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338467 11 O pz 20 0.295178 2 C pz
159 0.267265 11 O pz 65 -0.242767 5 C pz
50 -0.224921 4 C pz 24 0.206944 2 C pz
80 -0.186020 6 C pz 54 -0.176781 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.303915D-01
MO Center= -1.9D-01, 7.8D-01, -7.9D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.315666 12 N pz 185 -0.267597 13 O pz
200 -0.251578 14 O pz 54 -0.240642 4 C pz
80 0.240352 6 C pz 84 0.238807 6 C pz
174 0.237305 12 N pz 50 -0.227776 4 C pz
189 -0.221196 13 O pz 204 -0.212427 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217407D-01
MO Center= -6.8D-01, -1.1D+00, -7.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.301740 8 N pz 108 -0.263007 8 N px
114 0.254478 8 N pz 140 -0.238876 10 O pz
125 -0.232601 9 O pz 170 0.229040 12 N pz
20 -0.223392 2 C pz 24 -0.211023 2 C pz
123 0.204228 9 O px 144 -0.196276 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.602757D-02
MO Center= 3.1D-01, -4.0D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418752 7 C pz 95 0.395279 7 C pz
54 0.360292 4 C pz 50 0.282999 4 C pz
24 -0.211937 2 C pz 39 -0.204259 3 C pz
65 -0.200923 5 C pz 69 -0.198419 5 C pz
84 -0.194681 6 C pz 110 -0.192495 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.143696D-02
MO Center= 4.6D-01, 5.8D-01, 4.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.371256 5 C pz 65 0.362539 5 C pz
39 -0.354217 3 C pz 35 -0.332165 3 C pz
84 -0.319099 6 C pz 24 0.295309 2 C pz
20 0.280036 2 C pz 170 0.271442 12 N pz
80 -0.246355 6 C pz 174 0.208076 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.310797D-03
MO Center= 3.5D+00, 1.1D+00, -7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285760 20 H s 156 -0.958505 11 O s
53 -0.576547 4 C py 218 0.489875 18 H s
158 -0.434863 11 O py 66 -0.353490 5 C s
154 -0.305620 11 O py 67 0.288049 5 C px
68 -0.250100 5 C py 38 0.188196 3 C py
Vector 57 Occ=0.000000D+00 E= 2.897527D-02
MO Center= 4.1D-01, 2.0D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810339 8 N s 171 0.791918 12 N s
218 0.639025 18 H s 96 -0.634673 7 C s
220 0.606843 19 H s 66 -0.560068 5 C s
36 -0.536181 3 C s 6 0.529886 1 C s
156 0.322701 11 O s 51 -0.320271 4 C s
Vector 58 Occ=0.000000D+00 E= 6.880655D-02
MO Center= 4.9D-01, 8.3D-02, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.581210 16 H s 69 0.451933 5 C pz
54 -0.430304 4 C pz 84 -0.426587 6 C pz
39 0.355357 3 C pz 65 0.356543 5 C pz
99 0.332724 7 C pz 9 -0.322570 1 C pz
218 0.307126 18 H s 80 -0.284989 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.342749D-02
MO Center= 7.4D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.964303 18 H s 212 0.863660 15 H s
6 -0.797077 1 C s 111 -0.691200 8 N s
171 0.546566 12 N s 220 -0.539506 19 H s
53 -0.504935 4 C py 51 -0.483937 4 C s
81 0.384433 6 C s 8 -0.369779 1 C py
Vector 60 Occ=0.000000D+00 E= 9.395039D-02
MO Center= 2.9D-01, -4.8D-01, 5.9D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336541 19 H s 6 -1.052805 1 C s
83 0.757626 6 C py 171 -0.705409 12 N s
38 0.646037 3 C py 216 0.573832 17 H s
218 0.553168 18 H s 82 -0.535757 6 C px
214 0.520774 16 H s 212 0.458581 15 H s
Vector 61 Occ=0.000000D+00 E= 1.047857D-01
MO Center= -1.2D+00, 2.0D-01, 4.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.576006 1 C s 212 -1.108781 15 H s
214 -1.001669 16 H s 111 -0.862848 8 N s
218 0.779092 18 H s 8 0.468741 1 C py
7 -0.404665 1 C px 21 -0.398630 2 C s
171 -0.393370 12 N s 53 -0.383873 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390368D-01
MO Center= -1.7D+00, -2.7D-01, -9.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.567879 17 H s 6 -0.932798 1 C s
96 0.913412 7 C s 8 0.892779 1 C py
171 0.890350 12 N s 36 -0.769333 3 C s
212 -0.477141 15 H s 51 0.464732 4 C s
220 -0.414244 19 H s 82 0.387532 6 C px
Vector 63 Occ=0.000000D+00 E= 1.470628D-01
MO Center= -1.3D+00, 4.1D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.188527 16 H s 212 -1.134969 15 H s
9 -1.055544 1 C pz 51 -0.838705 4 C s
218 0.716740 18 H s 81 0.548458 6 C s
220 -0.548236 19 H s 96 -0.492986 7 C s
171 -0.407773 12 N s 111 0.388335 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488819D-01
MO Center= -8.0D-02, -5.9D-01, 7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.150924 8 N s 220 -1.129908 19 H s
81 0.922056 6 C s 214 -0.883683 16 H s
51 -0.808857 4 C s 83 -0.743290 6 C py
218 0.708344 18 H s 9 0.673196 1 C pz
98 0.653204 7 C py 171 -0.639963 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679755D-01
MO Center= 7.9D-01, 4.3D-01, 6.6D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.380324 2 C px 67 1.234360 5 C px
7 1.051408 1 C px 6 0.942676 1 C s
218 0.936264 18 H s 53 -0.777855 4 C py
83 0.761037 6 C py 38 0.753766 3 C py
98 -0.722195 7 C py 222 -0.597818 20 H s
Vector 66 Occ=0.000000D+00 E= 1.693051D-01
MO Center= 4.2D-03, 7.5D-02, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.885274 2 C s 66 1.761637 5 C s
36 -0.948399 3 C s 96 -0.871780 7 C s
7 -0.849876 1 C px 81 -0.724084 6 C s
82 -0.674139 6 C px 52 -0.592823 4 C px
171 0.582017 12 N s 6 -0.558108 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027189D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066297 8 N py 82 0.929916 6 C px
98 0.876986 7 C py 6 -0.848608 1 C s
111 -0.748119 8 N s 141 0.746172 10 O s
97 0.718874 7 C px 126 0.680925 9 O s
68 0.662551 5 C py 22 -0.648497 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118473D-01
MO Center= -9.1D-01, 1.7D+00, 4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.950021 12 N s 173 0.913648 12 N py
186 -0.816964 13 O s 36 0.752740 3 C s
81 0.736156 6 C s 37 -0.679864 3 C px
6 0.653353 1 C s 201 -0.653016 14 O s
66 -0.617732 5 C s 51 0.577616 4 C s
Vector 69 Occ=0.000000D+00 E= 2.318784D-01
MO Center= 2.0D-01, 2.0D-01, -2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965804 5 C s 22 1.625421 2 C px
36 -1.595570 3 C s 6 1.549851 1 C s
7 1.261014 1 C px 83 -1.253819 6 C py
52 -1.217597 4 C px 37 -1.172180 3 C px
21 -1.052913 2 C s 67 -0.915807 5 C px
Vector 70 Occ=0.000000D+00 E= 2.410000D-01
MO Center= 2.3D-01, -4.2D-01, -2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.928929 7 C s 82 1.373692 6 C px
36 -1.064462 3 C s 97 1.010332 7 C px
81 -0.896981 6 C s 53 -0.798071 4 C py
218 0.789873 18 H s 51 0.754759 4 C s
66 -0.743224 5 C s 52 -0.725857 4 C px
Vector 71 Occ=0.000000D+00 E= 2.617255D-01
MO Center= 1.5D-01, 7.5D-01, -1.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.584624 5 C s 96 -1.380785 7 C s
82 -0.941133 6 C px 38 -0.754673 3 C py
201 0.743359 14 O s 156 -0.669902 11 O s
172 -0.643264 12 N px 22 -0.629983 2 C px
98 0.622001 7 C py 173 -0.613339 12 N py
Vector 72 Occ=0.000000D+00 E= 2.740733D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.853670 3 C s 52 1.079342 4 C px
96 -0.870526 7 C s 114 0.864613 8 N pz
126 0.862380 9 O s 23 -0.836824 2 C py
112 0.774637 8 N px 66 -0.735188 5 C s
141 -0.709328 10 O s 81 -0.652468 6 C s
Vector 73 Occ=0.000000D+00 E= 3.402318D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.637096 6 C s 97 -1.726740 7 C px
51 -1.564834 4 C s 23 1.543274 2 C py
68 1.480166 5 C py 36 -1.221701 3 C s
37 1.047646 3 C px 83 0.826231 6 C py
113 -0.761600 8 N py 141 -0.734996 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717593D-01
MO Center= 4.4D-03, -5.6D-02, -5.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.951050 4 C s 22 3.013733 2 C px
81 2.999415 6 C s 96 -2.933648 7 C s
66 -2.913543 5 C s 67 2.863827 5 C px
37 -2.687276 3 C px 36 -2.660081 3 C s
83 2.482331 6 C py 98 -2.429099 7 C py
Vector 75 Occ=0.000000D+00 E= 3.818712D-01
MO Center= -3.0D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.594314 2 C s 38 2.975668 3 C py
22 2.639641 2 C px 66 -1.988908 5 C s
37 1.853992 3 C px 98 -1.838116 7 C py
52 1.609145 4 C px 23 1.584861 2 C py
53 -1.411497 4 C py 172 -1.380188 12 N px
Vector 76 Occ=0.000000D+00 E= 3.870790D-01
MO Center= 5.5D-01, 1.4D-01, -5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.047234 7 C px 23 2.908692 2 C py
82 -2.913041 6 C px 68 -2.422874 5 C py
52 2.022662 4 C px 53 -1.734960 4 C py
37 1.619493 3 C px 98 1.411346 7 C py
38 1.232553 3 C py 83 -1.174194 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374275D-01
MO Center= 3.2D-01, -6.1D-02, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425281 2 C pz 95 0.427026 7 C pz
23 -0.423174 2 C py 37 -0.418446 3 C px
50 0.416219 4 C pz 80 0.379111 6 C pz
35 0.367118 3 C pz 99 -0.365913 7 C pz
65 0.334192 5 C pz 97 0.334568 7 C px
Vector 78 Occ=0.000000D+00 E= 4.472701D-01
MO Center= -7.6D-01, 2.7D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.251995 7 C s 36 1.199404 3 C s
38 1.049391 3 C py 173 0.968412 12 N py
37 -0.882573 3 C px 113 0.863418 8 N py
97 0.801147 7 C px 98 0.796311 7 C py
8 0.602333 1 C py 23 -0.557213 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489736D-01
MO Center= 3.0D-01, -6.3D-02, -3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.153324 2 C s 96 0.785332 7 C s
98 -0.783260 7 C py 22 0.720843 2 C px
66 0.579940 5 C s 113 -0.559758 8 N py
92 -0.525817 7 C s 36 0.519355 3 C s
38 0.517465 3 C py 32 -0.460096 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753266D-01
MO Center= 8.8D-01, -2.6D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303370 5 C px 81 1.543506 6 C s
51 1.504431 4 C s 36 -1.394709 3 C s
156 -1.137717 11 O s 96 -1.075264 7 C s
53 -0.972271 4 C py 83 0.924630 6 C py
82 -0.841268 6 C px 21 0.616800 2 C s
Vector 81 Occ=0.000000D+00 E= 4.849608D-01
MO Center= -2.5D-01, -2.2D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.956691 5 C px 9 0.845593 1 C pz
96 -0.734358 7 C s 53 -0.651913 4 C py
51 0.646814 4 C s 38 0.610295 3 C py
81 0.586708 6 C s 82 -0.463707 6 C px
98 0.456672 7 C py 156 -0.448470 11 O s
Vector 82 Occ=0.000000D+00 E= 4.956984D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856132 7 C py 52 0.629327 4 C px
21 -0.525371 2 C s 96 0.506468 7 C s
7 0.497044 1 C px 38 -0.490340 3 C py
37 0.452366 3 C px 113 0.439292 8 N py
36 0.433011 3 C s 82 0.418482 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110615D-01
MO Center= 5.4D-01, -3.0D-03, -7.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.615594 6 C pz 80 0.561247 6 C pz
51 -0.481982 4 C s 54 0.420027 4 C pz
52 0.386735 4 C px 81 -0.378953 6 C s
35 -0.373783 3 C pz 50 -0.368839 4 C pz
82 0.365539 6 C px 173 -0.349425 12 N py
center of mass
--------------
x = 0.03083615 y = -0.00962834 z = -0.06151539
moments of inertia (a.u.)
------------------
3188.251286553359 29.645291492520 8.013579901404
29.645291492520 1914.409658804431 -79.674034446678
8.013579901404 -79.674034446678 4906.671699086905
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222842 -0.705664 -0.705664 2.634170
1 0 1 0 0.481755 0.328144 0.328144 -0.174534
1 0 0 1 0.030509 3.042553 3.042553 -6.054598
2 2 0 0 -52.172015 -518.762643 -518.762643 985.353270
2 1 1 0 4.653770 6.256476 6.256476 -7.859182
2 1 0 1 -0.646187 2.624586 2.624586 -5.895359
2 0 2 0 -71.522391 -819.007379 -819.007379 1566.492367
2 0 1 1 0.134296 -19.818693 -19.818693 39.771683
2 0 0 2 -58.741778 -55.463840 -55.463840 52.185902
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341390 -0.136783 0.097349 0.000013 -0.000078 -0.000008
2 C -1.492559 -0.044101 -0.031015 -0.000065 -0.000072 -0.000071
3 C -0.074734 2.227465 0.013212 -0.000023 0.000185 -0.000094
4 C 2.569002 2.334811 -0.065734 0.000002 0.000020 0.000100
5 C 3.974768 0.094713 -0.098455 0.000081 -0.000027 0.000028
6 C 2.684855 -2.219926 -0.096285 0.000004 0.000069 -0.000217
7 C 0.045432 -2.236119 -0.123869 0.000072 -0.000012 0.000184
8 N -1.071231 -4.814754 -0.268431 -0.000062 -0.000055 0.000004
9 O -2.848963 -5.159755 -1.753873 0.000028 0.000020 -0.000005
10 O -0.075806 -6.465903 1.059146 0.000031 0.000020 -0.000009
11 O 6.547769 0.026056 -0.130693 -0.000071 0.000008 0.000073
12 N -1.333577 4.736964 0.141162 0.000104 -0.000116 -0.000009
13 O -3.493936 4.851763 1.037985 -0.000067 -0.000023 0.000041
14 O -0.113092 6.582730 -0.638796 -0.000025 0.000026 -0.000018
15 H -5.196334 1.177816 -1.271398 0.000008 0.000085 0.000008
16 H -4.998755 0.478157 1.974597 -0.000003 0.000021 0.000017
17 H -5.041918 -2.043593 -0.300651 -0.000004 -0.000002 -0.000010
18 H 3.469109 4.194723 -0.100020 0.000001 -0.000006 -0.000008
19 H 3.728392 -3.999666 -0.086828 -0.000019 -0.000046 0.000052
20 H 7.187303 1.763065 -0.140783 -0.000005 -0.000018 -0.000060
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -754.98372661 -5.7D-07 0.00011 0.00003 0.00212 0.00726 307.4
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 1.50986 -0.00001
2 Stretch 1 15 1.10147 0.00005
3 Stretch 1 16 1.10170 0.00002
4 Stretch 1 17 1.09542 0.00000
5 Stretch 2 3 1.41719 0.00004
6 Stretch 2 7 1.41786 0.00002
7 Stretch 3 4 1.40078 0.00001
8 Stretch 3 12 1.48723 -0.00011
9 Stretch 4 5 1.39960 0.00005
10 Stretch 4 18 1.09357 -0.00001
11 Stretch 5 6 1.40221 0.00000
12 Stretch 5 11 1.36216 -0.00007
13 Stretch 6 7 1.39683 -0.00002
14 Stretch 6 19 1.09177 0.00003
15 Stretch 7 8 1.48897 0.00002
16 Stretch 8 9 1.23944 -0.00002
17 Stretch 8 10 1.23873 -0.00001
18 Stretch 11 20 0.97952 -0.00002
19 Stretch 12 13 1.23929 0.00008
20 Stretch 12 14 1.24157 0.00001
21 Bend 1 2 3 123.73887 -0.00005
22 Bend 1 2 7 123.23769 0.00005
23 Bend 2 1 15 111.10055 -0.00003
24 Bend 2 1 16 110.25729 -0.00001
25 Bend 2 1 17 111.04882 0.00002
26 Bend 2 3 4 124.23913 -0.00001
27 Bend 2 3 12 121.39887 -0.00005
28 Bend 2 7 6 124.65200 0.00001
29 Bend 2 7 8 121.58269 0.00001
30 Bend 3 2 7 112.99216 0.00000
31 Bend 3 4 5 119.79229 -0.00002
32 Bend 3 4 18 118.16420 0.00001
33 Bend 3 12 13 118.31979 -0.00003
34 Bend 3 12 14 117.02109 0.00004
35 Bend 4 3 12 114.36164 0.00007
36 Bend 4 5 6 118.75648 0.00000
37 Bend 4 5 11 123.64343 0.00001
38 Bend 5 4 18 122.04351 0.00001
39 Bend 5 6 7 119.47943 0.00002
40 Bend 5 6 19 120.48473 0.00001
41 Bend 5 11 20 108.68658 0.00000
42 Bend 6 5 11 117.60007 -0.00002
43 Bend 6 7 8 113.76519 -0.00001
44 Bend 7 6 19 120.03440 -0.00003
45 Bend 7 8 9 117.95581 -0.00001
46 Bend 7 8 10 116.64893 -0.00002
47 Bend 9 8 10 125.34785 0.00002
48 Bend 13 12 14 124.65263 -0.00000
49 Bend 15 1 16 106.06335 -0.00001
50 Bend 15 1 17 108.44155 0.00002
51 Bend 16 1 17 109.79123 0.00001
52 Torsion 1 2 3 4 178.97748 -0.00001
53 Torsion 1 2 3 12 -1.25530 0.00001
54 Torsion 1 2 7 6 -176.11597 -0.00001
55 Torsion 1 2 7 8 4.01869 0.00000
56 Torsion 2 3 4 5 -2.47078 0.00001
57 Torsion 2 3 4 18 177.52731 0.00001
58 Torsion 2 3 12 13 23.77721 -0.00000
59 Torsion 2 3 12 14 -157.10612 0.00000
60 Torsion 2 7 6 5 -3.22130 0.00002
61 Torsion 2 7 6 19 177.21388 -0.00000
62 Torsion 2 7 8 9 44.28169 0.00000
63 Torsion 2 7 8 10 -138.08720 -0.00002
64 Torsion 3 2 1 15 49.16087 -0.00002
65 Torsion 3 2 1 16 -68.13299 0.00001
66 Torsion 3 2 1 17 169.94577 -0.00001
67 Torsion 3 2 7 6 1.91657 -0.00002
68 Torsion 3 2 7 8 -177.94877 -0.00000
69 Torsion 3 4 5 6 1.12094 -0.00000
70 Torsion 3 4 5 11 -178.82675 -0.00000
71 Torsion 4 3 2 7 0.95637 -0.00000
72 Torsion 4 3 12 13 -156.43404 0.00001
73 Torsion 4 3 12 14 22.68264 0.00002
74 Torsion 4 5 6 7 1.54867 -0.00001
75 Torsion 4 5 6 19 -178.88850 0.00001
76 Torsion 4 5 11 20 -0.46097 -0.00003
77 Torsion 5 4 3 12 177.74733 -0.00000
78 Torsion 5 6 7 8 176.65336 0.00001
79 Torsion 6 5 4 18 -178.87708 0.00000
80 Torsion 6 5 11 20 179.59078 -0.00003
81 Torsion 6 7 8 9 -135.59727 0.00001
82 Torsion 6 7 8 10 42.03384 -0.00001
83 Torsion 7 2 1 15 -133.01721 -0.00003
84 Torsion 7 2 1 16 109.68893 -0.00000
85 Torsion 7 2 1 17 -12.23232 -0.00001
86 Torsion 7 2 3 12 -179.27641 0.00001
87 Torsion 7 6 5 11 -178.50047 -0.00001
88 Torsion 8 7 6 19 -2.91147 -0.00002
89 Torsion 11 5 4 18 1.17523 0.00000
90 Torsion 11 5 6 19 1.06235 0.00002
91 Torsion 12 3 4 18 -2.25457 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 298.5
Time prior to 1st pass: 298.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9836810860 -1.64D+03 9.69D-05 1.74D-04 299.5
d= 0,ls=0.0,diis 2 -754.9837269213 -4.58D-05 1.26D-05 4.21D-06 300.4
d= 0,ls=0.0,diis 3 -754.9837270920 -1.71D-07 1.01D-05 2.60D-06 301.4
d= 0,ls=0.0,diis 4 -754.9837270507 4.13D-08 5.66D-06 3.05D-06 302.3
Total DFT energy = -754.983727050703
One electron energy = -2792.045704979359
Coulomb energy = 1245.665022449643
Exchange-Corr. energy = -95.869423665653
Nuclear repulsion energy = 887.266379144667
Numeric. integr. density = 102.000016812839
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912384D+00
MO Center= -2.3D+00, -7.3D-02, 5.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136177D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351062 8 N s 111 0.243337 8 N s
122 0.232387 9 O s 137 0.233053 10 O s
126 0.194203 9 O s 141 0.189846 10 O s
106 -0.163748 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134454D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351266 12 N s 171 0.240194 12 N s
182 0.233909 13 O s 197 0.231092 14 O s
186 0.195669 13 O s 201 0.188768 14 O s
166 -0.163534 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009159D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469214 11 O s 152 0.437366 11 O s
151 -0.201078 11 O s 62 0.158988 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744202D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316417 9 O s 137 -0.314606 10 O s
126 0.300692 9 O s 141 -0.297579 10 O s
108 -0.217431 8 N px 110 -0.217885 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719502D-01
MO Center= -8.5D-01, 2.8D+00, 9.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314166 13 O s 197 -0.314208 14 O s
201 -0.309579 14 O s 186 0.307426 13 O s
168 -0.265150 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357026D-01
MO Center= 2.9D-01, 2.9D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202586 7 C s 32 0.201332 3 C s
17 0.194094 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659477D-01
MO Center= 7.0D-02, 2.3D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226324 3 C s 92 -0.222505 7 C s
109 -0.168310 8 N py 169 -0.169055 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391901D-01
MO Center= 5.4D-01, -1.9D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225359 5 C s 17 -0.195041 2 C s
77 0.160376 6 C s 47 0.158780 4 C s
66 0.156036 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863551D-01
MO Center= -7.9D-01, -5.3D-02, -7.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206385 1 C s 6 0.201253 1 C s
111 -0.166434 8 N s 109 -0.164984 8 N py
171 -0.164580 12 N s 17 0.163112 2 C s
169 0.158435 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543881D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240926 4 C s 51 0.216590 4 C s
77 -0.215489 6 C s 64 0.208656 5 C py
81 -0.183320 6 C s 171 -0.179151 12 N s
33 0.151019 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273408D-01
MO Center= -5.6D-01, -1.5D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247972 1 C s 2 0.230930 1 C s
18 -0.195199 2 C px 94 -0.173246 7 C py
34 0.156314 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776401D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267660 11 O px 93 0.188018 7 C px
154 0.181049 11 O py 81 0.168596 6 C s
62 -0.158851 5 C s 6 0.157240 1 C s
221 0.152820 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431878D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318028 12 N s 186 -0.267963 13 O s
201 -0.261884 14 O s 167 0.204377 12 N s
111 -0.185230 8 N s 19 -0.183425 2 C py
141 0.176195 10 O s 197 -0.162792 14 O s
182 -0.160337 13 O s 32 -0.157872 3 C s
Vector 28 Occ=2.000000D+00 E=-5.229903D-01
MO Center= 3.0D-01, -6.3D-01, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.260237 10 O s 111 0.244443 8 N s
126 -0.236314 9 O s 186 -0.185798 13 O s
63 -0.178225 5 C px 153 0.160746 11 O px
49 -0.158180 4 C py 107 0.155795 8 N s
Vector 29 Occ=2.000000D+00 E=-5.023994D-01
MO Center= -8.2D-02, -2.5D-01, -9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.217470 8 N px 170 -0.179327 12 N pz
33 -0.175237 3 C px 110 -0.166119 8 N pz
125 -0.165819 9 O pz 48 0.164125 4 C px
64 0.160315 5 C py 126 0.158188 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889236D-01
MO Center= -2.9D-01, 2.7D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244465 12 N py 110 0.232598 8 N pz
201 0.198808 14 O s 108 -0.185970 8 N px
170 -0.173464 12 N pz 200 -0.156634 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.832803D-01
MO Center= -1.8D-01, 1.7D+00, -5.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.326284 12 N pz 201 0.217243 14 O s
198 0.189565 14 O px 48 0.184640 4 C px
174 0.176830 12 N pz 185 0.168883 13 O pz
169 -0.155592 12 N py 33 -0.154096 3 C px
Vector 32 Occ=2.000000D+00 E=-4.755549D-01
MO Center= -3.7D-01, 3.2D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.224196 12 N pz 126 0.214928 9 O s
109 0.211392 8 N py 19 0.179382 2 C py
123 -0.175853 9 O px 94 -0.171012 7 C py
186 -0.167202 13 O s 49 -0.159250 4 C py
183 0.157529 13 O px 110 0.153854 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677327D-01
MO Center= 5.8D-02, -1.5D+00, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316092 10 O s 110 -0.268966 8 N pz
139 -0.214812 10 O py 126 -0.193043 9 O s
123 0.181609 9 O px 137 0.158033 10 O s
138 0.154712 10 O px 109 0.151977 8 N py
79 0.151120 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646006D-01
MO Center= 3.5D-02, -5.9D-01, -1.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193540 9 O s 108 0.185799 8 N px
168 0.186320 12 N px 186 0.185135 13 O s
141 -0.180968 10 O s 78 -0.168258 6 C px
81 -0.163393 6 C s 183 -0.160681 13 O px
219 -0.153442 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498620D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256036 12 N px 201 -0.236777 14 O s
186 0.227507 13 O s 199 -0.227125 14 O py
183 -0.218787 13 O px 21 0.164741 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375186D-01
MO Center= 1.3D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.242118 8 N px 78 0.226009 6 C px
93 -0.213749 7 C px 125 -0.193049 9 O pz
153 0.187744 11 O px 19 -0.164144 2 C py
140 -0.164940 10 O pz 64 -0.155556 5 C py
63 -0.153662 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026418D-01
MO Center= 7.5D-01, 5.3D-02, -7.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259852 5 C pz 155 0.259576 11 O pz
5 0.184758 1 C pz 20 0.170291 2 C pz
159 0.168147 11 O pz 80 0.158939 6 C pz
50 0.155347 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923230D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237953 6 C py 154 -0.210881 11 O py
4 0.191691 1 C py 49 0.185387 4 C py
64 -0.161098 5 C py 219 -0.161346 19 H s
153 0.158458 11 O px 217 0.157602 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819754D-01
MO Center= -3.6D-01, 9.5D-02, 6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332989 1 C pz 155 -0.277809 11 O pz
65 -0.212877 5 C pz 159 -0.187179 11 O pz
213 0.175511 16 H s 9 0.167251 1 C pz
20 0.151333 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672556D-01
MO Center= -4.3D-01, 2.3D-04, 8.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345240 2 C px 3 0.323837 1 C px
78 -0.201442 6 C px 7 0.184305 1 C px
93 0.170924 7 C px 51 0.157049 4 C s
49 -0.151389 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530267D-01
MO Center= -1.2D+00, -1.2D-01, -9.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.352572 1 C py 215 -0.223170 17 H s
33 0.184693 3 C px 216 -0.185023 17 H s
8 0.170802 1 C py 48 -0.155961 4 C px
154 0.154015 11 O py 211 0.151938 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523708D-01
MO Center= 1.9D+00, -3.1D-02, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.333177 11 O py 64 -0.218903 5 C py
153 -0.218474 11 O px 79 0.204520 6 C py
158 0.204493 11 O py 49 0.194639 4 C py
156 -0.191037 11 O s 51 -0.186420 4 C s
157 -0.166214 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226345D-01
MO Center= 5.1D-01, -3.5D-02, 3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348970 11 O pz 159 0.252862 11 O pz
95 -0.224111 7 C pz 35 -0.211742 3 C pz
5 0.199626 1 C pz 20 -0.170625 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850751D-01
MO Center= -3.0D-01, 4.3D-01, 3.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.271553 13 O pz 95 0.219214 7 C pz
35 -0.214720 3 C pz 200 -0.201123 14 O pz
50 -0.196951 4 C pz 189 0.188813 13 O pz
80 0.187325 6 C pz 123 0.175425 9 O px
183 0.168022 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837025D-01
MO Center= -4.8D-01, -1.9D+00, -7.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.360572 10 O px 125 0.307885 9 O pz
140 -0.258632 10 O pz 142 0.243968 10 O px
129 0.218657 9 O pz 123 -0.208384 9 O px
144 -0.181914 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802980D-01
MO Center= -6.8D-01, 1.4D+00, -3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.354955 14 O pz 185 0.326851 13 O pz
204 -0.248082 14 O pz 198 -0.235494 14 O px
189 0.229064 13 O pz 123 -0.187478 9 O px
140 -0.176799 10 O pz 202 -0.158518 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700877D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322292 9 O py 184 -0.299079 13 O py
199 -0.258578 14 O py 139 0.229885 10 O py
128 0.225331 9 O py 188 -0.207288 13 O py
203 -0.182056 14 O py 36 -0.165980 3 C s
143 0.165498 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600501D-01
MO Center= -6.3D-01, -1.9D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.293797 9 O py 139 0.286072 10 O py
199 0.272922 14 O py 128 0.209512 9 O py
184 0.208963 13 O py 143 0.205632 10 O py
198 -0.202384 14 O px 203 0.194160 14 O py
94 0.180095 7 C py 34 0.168469 3 C py
Vector 49 Occ=2.000000D+00 E=-2.449207D-01
MO Center= -8.6D-01, 1.5D+00, 7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.435084 13 O py 198 0.330610 14 O px
188 0.294880 13 O py 202 0.229705 14 O px
124 0.211530 9 O py
Vector 50 Occ=2.000000D+00 E=-2.434823D-01
MO Center= -3.4D-01, -1.3D+00, -4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.314760 9 O py 138 -0.253057 10 O px
139 -0.219645 10 O py 128 0.213423 9 O py
140 -0.209222 10 O pz 80 0.200162 6 C pz
184 -0.196704 13 O py 142 -0.173807 10 O px
125 -0.161021 9 O pz 198 -0.150318 14 O px
Vector 51 Occ=2.000000D+00 E=-2.303197D-01
MO Center= 9.7D-01, -3.0D-02, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338546 11 O pz 20 0.295036 2 C pz
159 0.267323 11 O pz 65 -0.242756 5 C pz
50 -0.225288 4 C pz 24 0.206870 2 C pz
80 -0.185709 6 C pz 54 -0.177061 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.304424D-01
MO Center= -1.9D-01, 7.9D-01, 5.5D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.316994 12 N pz 185 -0.268824 13 O pz
200 -0.252665 14 O pz 54 -0.240845 4 C pz
80 0.240522 6 C pz 84 0.238940 6 C pz
174 0.238109 12 N pz 50 -0.227867 4 C pz
189 -0.222235 13 O pz 204 -0.213452 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217416D-01
MO Center= -6.8D-01, -1.1D+00, -7.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.302657 8 N pz 108 -0.263349 8 N px
114 0.255100 8 N pz 140 -0.239589 10 O pz
125 -0.233337 9 O pz 170 0.228226 12 N pz
20 -0.223340 2 C pz 24 -0.211079 2 C pz
123 0.204527 9 O px 144 -0.196889 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.596380D-02
MO Center= 3.1D-01, -4.1D-01, -6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418838 7 C pz 95 0.395486 7 C pz
54 0.360343 4 C pz 50 0.283029 4 C pz
24 -0.215500 2 C pz 65 -0.204701 5 C pz
69 -0.202248 5 C pz 39 -0.200407 3 C pz
110 -0.192896 8 N pz 20 -0.191323 2 C pz
Vector 55 Occ=0.000000D+00 E=-5.139701D-02
MO Center= 4.6D-01, 5.9D-01, 5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.369289 5 C pz 65 0.360504 5 C pz
39 -0.356279 3 C pz 35 -0.333981 3 C pz
84 -0.321189 6 C pz 24 0.292585 2 C pz
20 0.277732 2 C pz 170 0.274156 12 N pz
80 -0.247909 6 C pz 174 0.210414 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.316082D-03
MO Center= 3.5D+00, 1.1D+00, -7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285687 20 H s 156 -0.958455 11 O s
53 -0.576454 4 C py 218 0.489881 18 H s
158 -0.434872 11 O py 66 -0.353417 5 C s
154 -0.305619 11 O py 67 0.288050 5 C px
68 -0.249989 5 C py 38 0.187800 3 C py
Vector 57 Occ=0.000000D+00 E= 2.897825D-02
MO Center= 4.1D-01, 1.8D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810964 8 N s 171 0.791278 12 N s
96 -0.634837 7 C s 218 0.637945 18 H s
220 0.606943 19 H s 66 -0.560662 5 C s
36 -0.535125 3 C s 6 0.529907 1 C s
156 0.322759 11 O s 51 -0.319646 4 C s
Vector 58 Occ=0.000000D+00 E= 6.886903D-02
MO Center= 4.9D-01, 8.4D-02, 2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.580220 16 H s 69 0.452155 5 C pz
54 -0.430780 4 C pz 84 -0.426863 6 C pz
39 0.355900 3 C pz 65 0.356614 5 C pz
99 0.332988 7 C pz 9 -0.323455 1 C pz
218 0.305923 18 H s 80 -0.285140 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.340939D-02
MO Center= 7.5D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.963934 18 H s 212 0.860913 15 H s
6 -0.796212 1 C s 111 -0.692087 8 N s
171 0.548393 12 N s 220 -0.540440 19 H s
53 -0.505013 4 C py 51 -0.484214 4 C s
81 0.383839 6 C s 8 -0.369736 1 C py
Vector 60 Occ=0.000000D+00 E= 9.393230D-02
MO Center= 3.0D-01, -4.7D-01, -9.0D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336137 19 H s 6 -1.050704 1 C s
83 0.757351 6 C py 171 -0.705254 12 N s
38 0.645184 3 C py 216 0.574253 17 H s
218 0.555175 18 H s 82 -0.535553 6 C px
214 0.516278 16 H s 212 0.459257 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048141D-01
MO Center= -1.2D+00, 1.9D-01, 4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.579050 1 C s 212 -1.110466 15 H s
214 -1.002280 16 H s 111 -0.863012 8 N s
218 0.776543 18 H s 8 0.469631 1 C py
7 -0.404544 1 C px 21 -0.402290 2 C s
171 -0.390620 12 N s 53 -0.382752 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390637D-01
MO Center= -1.7D+00, -2.9D-01, -8.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.574039 17 H s 6 -0.934670 1 C s
96 0.911856 7 C s 8 0.893253 1 C py
171 0.888617 12 N s 36 -0.766013 3 C s
51 0.466111 4 C s 212 -0.459947 15 H s
220 -0.419251 19 H s 82 0.388250 6 C px
Vector 63 Occ=0.000000D+00 E= 1.471561D-01
MO Center= -1.3D+00, 4.1D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.188038 16 H s 212 -1.140876 15 H s
9 -1.056496 1 C pz 51 -0.830968 4 C s
218 0.710809 18 H s 220 -0.550370 19 H s
81 0.546462 6 C s 96 -0.484663 7 C s
171 -0.396619 12 N s 111 0.392517 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488854D-01
MO Center= -7.0D-02, -5.7D-01, 8.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.146052 8 N s 220 -1.128382 19 H s
81 0.925391 6 C s 214 -0.884578 16 H s
51 -0.814921 4 C s 83 -0.741262 6 C py
218 0.713783 18 H s 9 0.672081 1 C pz
98 0.651650 7 C py 171 -0.648505 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679637D-01
MO Center= 8.2D-01, 4.4D-01, 5.9D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.377096 2 C px 67 1.235525 5 C px
7 1.040913 1 C px 218 0.940152 18 H s
6 0.935459 1 C s 53 -0.775855 4 C py
83 0.759155 6 C py 38 0.754939 3 C py
98 -0.726131 7 C py 222 -0.598265 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692821D-01
MO Center= -2.1D-02, 7.0D-02, -1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.891144 2 C s 66 1.758448 5 C s
36 -0.945457 3 C s 96 -0.871241 7 C s
7 -0.862673 1 C px 81 -0.727894 6 C s
82 -0.672965 6 C px 52 -0.587585 4 C px
171 0.580266 12 N s 6 -0.570378 1 C s
Vector 67 Occ=0.000000D+00 E= 2.027022D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066192 8 N py 82 0.929784 6 C px
98 0.875526 7 C py 6 -0.852414 1 C s
111 -0.753373 8 N s 141 0.747026 10 O s
97 0.718679 7 C px 126 0.683162 9 O s
68 0.660410 5 C py 22 -0.648247 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118759D-01
MO Center= -9.1D-01, 1.7D+00, 4.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.952442 12 N s 173 0.915634 12 N py
186 -0.817829 13 O s 36 0.754899 3 C s
81 0.734422 6 C s 37 -0.679149 3 C px
201 -0.655237 14 O s 6 0.643079 1 C s
66 -0.620728 5 C s 51 0.575075 4 C s
Vector 69 Occ=0.000000D+00 E= 2.319296D-01
MO Center= 2.0D-01, 2.0D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966176 5 C s 22 1.624512 2 C px
36 -1.593606 3 C s 6 1.549258 1 C s
7 1.259661 1 C px 83 -1.253936 6 C py
52 -1.217662 4 C px 37 -1.173469 3 C px
21 -1.051309 2 C s 67 -0.914170 5 C px
Vector 70 Occ=0.000000D+00 E= 2.409329D-01
MO Center= 2.3D-01, -4.2D-01, -2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.924055 7 C s 82 1.370850 6 C px
36 -1.061104 3 C s 97 1.010648 7 C px
81 -0.897871 6 C s 53 -0.798435 4 C py
218 0.791110 18 H s 51 0.752147 4 C s
66 -0.738223 5 C s 52 -0.724815 4 C px
Vector 71 Occ=0.000000D+00 E= 2.615548D-01
MO Center= 1.5D-01, 7.5D-01, -1.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.586069 5 C s 96 -1.389651 7 C s
82 -0.944737 6 C px 38 -0.756034 3 C py
201 0.741660 14 O s 156 -0.668712 11 O s
172 -0.643989 12 N px 22 -0.629650 2 C px
98 0.619759 7 C py 173 -0.613022 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741336D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.854495 3 C s 52 1.082056 4 C px
96 -0.865976 7 C s 114 0.864196 8 N pz
126 0.862012 9 O s 23 -0.834946 2 C py
112 0.774844 8 N px 66 -0.740787 5 C s
141 -0.710553 10 O s 81 -0.650984 6 C s
Vector 73 Occ=0.000000D+00 E= 3.402788D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.635664 6 C s 97 -1.727496 7 C px
51 -1.567833 4 C s 23 1.545623 2 C py
68 1.478708 5 C py 36 -1.219389 3 C s
37 1.050245 3 C px 83 0.824329 6 C py
113 -0.761163 8 N py 141 -0.734387 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717752D-01
MO Center= 3.7D-03, -5.6D-02, -4.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.951901 4 C s 22 3.016872 2 C px
81 3.002637 6 C s 96 -2.935174 7 C s
66 -2.916980 5 C s 67 2.865833 5 C px
37 -2.684225 3 C px 36 -2.662519 3 C s
83 2.482643 6 C py 98 -2.429362 7 C py
Vector 75 Occ=0.000000D+00 E= 3.819039D-01
MO Center= -2.6D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.586844 2 C s 38 2.984527 3 C py
22 2.634591 2 C px 66 -1.987656 5 C s
37 1.872226 3 C px 98 -1.823406 7 C py
52 1.630376 4 C px 23 1.609809 2 C py
53 -1.423723 4 C py 172 -1.386344 12 N px
Vector 76 Occ=0.000000D+00 E= 3.871510D-01
MO Center= 5.5D-01, 1.4D-01, -4.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.041374 7 C px 23 2.895899 2 C py
82 -2.907060 6 C px 68 -2.417207 5 C py
52 2.012892 4 C px 53 -1.721170 4 C py
37 1.608479 3 C px 98 1.429001 7 C py
38 1.208047 3 C py 83 -1.180611 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374137D-01
MO Center= 3.2D-01, -6.0D-02, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425442 2 C pz 95 0.427115 7 C pz
23 -0.419802 2 C py 37 -0.414681 3 C px
50 0.416621 4 C pz 80 0.379426 6 C pz
35 0.367495 3 C pz 99 -0.366164 7 C pz
65 0.334510 5 C pz 97 0.331800 7 C px
Vector 78 Occ=0.000000D+00 E= 4.473840D-01
MO Center= -7.6D-01, 2.7D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.250237 7 C s 36 1.200911 3 C s
38 1.053949 3 C py 173 0.970115 12 N py
37 -0.881737 3 C px 113 0.865588 8 N py
97 0.801854 7 C px 98 0.799514 7 C py
8 0.599884 1 C py 23 -0.554566 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489808D-01
MO Center= 3.0D-01, -6.3D-02, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.155512 2 C s 96 0.784026 7 C s
98 -0.784021 7 C py 22 0.722105 2 C px
66 0.579338 5 C s 113 -0.559582 8 N py
92 -0.525791 7 C s 36 0.519696 3 C s
38 0.518953 3 C py 32 -0.460165 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753318D-01
MO Center= 8.8D-01, -2.9D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303645 5 C px 81 1.543685 6 C s
51 1.505312 4 C s 36 -1.392780 3 C s
156 -1.137920 11 O s 96 -1.077431 7 C s
53 -0.972618 4 C py 83 0.923684 6 C py
82 -0.841743 6 C px 21 0.615157 2 C s
Vector 81 Occ=0.000000D+00 E= 4.848999D-01
MO Center= -2.5D-01, -2.2D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.955853 5 C px 9 0.845527 1 C pz
96 -0.732510 7 C s 53 -0.650863 4 C py
51 0.645976 4 C s 38 0.606035 3 C py
81 0.585094 6 C s 82 -0.461477 6 C px
98 0.456085 7 C py 156 -0.448331 11 O s
Vector 82 Occ=0.000000D+00 E= 4.957677D-01
MO Center= 2.2D-01, -1.3D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856732 7 C py 52 0.629871 4 C px
21 -0.527664 2 C s 96 0.508778 7 C s
7 0.496945 1 C px 38 -0.494163 3 C py
37 0.454368 3 C px 113 0.439093 8 N py
36 0.433997 3 C s 82 0.419848 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110730D-01
MO Center= 5.4D-01, -7.8D-03, -4.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.616459 6 C pz 80 0.561850 6 C pz
51 -0.478779 4 C s 54 0.420557 4 C pz
52 0.388800 4 C px 81 -0.378580 6 C s
35 -0.374069 3 C pz 50 -0.369377 4 C pz
82 0.360682 6 C px 173 -0.346331 12 N py
center of mass
--------------
x = 0.03093655 y = -0.00952882 z = -0.06149093
moments of inertia (a.u.)
------------------
3188.045414077927 29.440693442739 7.867346688081
29.440693442739 1914.289116935496 -80.259154337772
7.867346688081 -80.259154337772 4907.695949931836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.223631 -0.709907 -0.709907 2.643446
1 0 1 0 0.480672 0.322945 0.322945 -0.165218
1 0 0 1 0.029975 3.041398 3.041398 -6.052821
2 2 0 0 -52.188236 -518.908656 -518.908656 985.629075
2 1 1 0 4.652629 6.202963 6.202963 -7.753297
2 1 0 1 -0.656357 2.588344 2.588344 -5.833045
2 0 2 0 -71.530767 -819.130083 -819.130083 1566.729400
2 0 1 1 0.127500 -19.972536 -19.972536 40.072572
2 0 0 2 -58.726833 -55.287078 -55.287078 51.847323
Line search:
step= 1.00 grad=-1.1D-06 hess= 6.6D-07 energy= -754.983727 mode=accept
new step= 1.00 predicted energy= -754.983727
--------
Step 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29740118 -0.07282098 0.05208917
2 C 6.0000 -0.78987236 -0.02341439 -0.01567716
3 C 6.0000 -0.03960312 1.17884204 0.00790815
4 C 6.0000 1.35941264 1.23540817 -0.03420771
5 C 6.0000 2.10335756 0.05006775 -0.05254830
6 C 6.0000 1.42081765 -1.17477329 -0.05141707
7 C 6.0000 0.02407181 -1.18322268 -0.06561521
8 N 7.0000 -0.56684575 -2.54791178 -0.14224034
9 O 8.0000 -1.50823755 -2.73017517 -0.92756759
10 O 8.0000 -0.03936316 -3.42192973 0.55939260
11 O 8.0000 3.46494336 0.01392202 -0.07002715
12 N 7.0000 -0.70545781 2.50692917 0.07507695
13 O 8.0000 -1.85115670 2.56741837 0.54369574
14 O 8.0000 -0.05719145 3.48431874 -0.33237179
15 H 1.0000 -2.74963761 0.61900220 -0.67611176
16 H 1.0000 -2.64580856 0.25826079 1.04335802
17 H 1.0000 -2.66785950 -1.08288981 -0.15379025
18 H 1.0000 1.83567317 2.21966354 -0.05170574
19 H 1.0000 1.97275763 -2.11672809 -0.04730037
20 H 1.0000 3.80319702 0.93318604 -0.07548724
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2663791447
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6434455081 -0.1652184578 -6.0528214679
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 302.4
Time prior to 1st pass: 302.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837273896 -1.64D+03 7.40D-06 2.60D-07 303.4
d= 0,ls=0.0,diis 2 -754.9837268472 5.42D-07 6.09D-06 5.34D-06 304.3
Total DFT energy = -754.983726847181
One electron energy = -2792.046782282559
Coulomb energy = 1245.665966240116
Exchange-Corr. energy = -95.869289949405
Nuclear repulsion energy = 887.266379144667
Numeric. integr. density = 102.000016809177
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912397D+00
MO Center= -2.3D+00, -7.3D-02, 5.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136188D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351071 8 N s 111 0.243350 8 N s
122 0.232380 9 O s 137 0.233058 10 O s
126 0.194197 9 O s 141 0.189851 10 O s
106 -0.163752 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134420D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351267 12 N s 171 0.240193 12 N s
182 0.233890 13 O s 197 0.231115 14 O s
186 0.195652 13 O s 201 0.188790 14 O s
166 -0.163536 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009170D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469214 11 O s 152 0.437366 11 O s
151 -0.201078 11 O s 62 0.158991 5 C s
Vector 18 Occ=2.000000D+00 E=-9.744285D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316419 9 O s 137 -0.314603 10 O s
126 0.300689 9 O s 141 -0.297575 10 O s
108 -0.217437 8 N px 110 -0.217890 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719163D-01
MO Center= -8.5D-01, 2.8D+00, 9.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314173 13 O s 197 -0.314202 14 O s
201 -0.309579 14 O s 186 0.307433 13 O s
168 -0.265150 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357137D-01
MO Center= 2.9D-01, 2.4D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202625 7 C s 32 0.201280 3 C s
17 0.194096 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659503D-01
MO Center= 7.0D-02, 2.3D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226340 3 C s 92 -0.222491 7 C s
109 -0.168324 8 N py 169 -0.169016 12 N py
Vector 22 Occ=2.000000D+00 E=-7.392032D-01
MO Center= 5.4D-01, -1.9D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225357 5 C s 17 -0.195064 2 C s
77 0.160415 6 C s 47 0.158733 4 C s
66 0.156033 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863569D-01
MO Center= -7.9D-01, -5.3D-02, -7.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206389 1 C s 6 0.201256 1 C s
111 -0.166451 8 N s 109 -0.164995 8 N py
171 -0.164532 12 N s 17 0.163101 2 C s
169 0.158418 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543940D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240936 4 C s 51 0.216596 4 C s
77 -0.215481 6 C s 64 0.208663 5 C py
81 -0.183311 6 C s 171 -0.179162 12 N s
33 0.151009 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273485D-01
MO Center= -5.6D-01, -1.5D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247964 1 C s 2 0.230926 1 C s
18 -0.195207 2 C px 94 -0.173258 7 C py
34 0.156317 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776519D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267661 11 O px 93 0.188025 7 C px
154 0.181062 11 O py 81 0.168592 6 C s
62 -0.158846 5 C s 6 0.157256 1 C s
221 0.152823 20 H s
Vector 27 Occ=2.000000D+00 E=-5.431825D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.317995 12 N s 186 -0.267847 13 O s
201 -0.261851 14 O s 167 0.204356 12 N s
111 -0.185315 8 N s 19 -0.183484 2 C py
141 0.176285 10 O s 197 -0.162773 14 O s
182 -0.160278 13 O s 32 -0.157874 3 C s
Vector 28 Occ=2.000000D+00 E=-5.229922D-01
MO Center= 3.0D-01, -6.3D-01, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.260204 10 O s 111 0.244409 8 N s
126 -0.236302 9 O s 186 -0.185827 13 O s
63 -0.178261 5 C px 153 0.160751 11 O px
49 -0.158220 4 C py 107 0.155773 8 N s
Vector 29 Occ=2.000000D+00 E=-5.024002D-01
MO Center= -8.1D-02, -2.5D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.217619 8 N px 170 -0.179039 12 N pz
33 -0.175239 3 C px 110 -0.166322 8 N pz
125 -0.165875 9 O pz 48 0.164135 4 C px
64 0.160359 5 C py 126 0.158138 9 O s
Vector 30 Occ=2.000000D+00 E=-4.889174D-01
MO Center= -2.9D-01, 2.7D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244524 12 N py 110 0.232587 8 N pz
201 0.199086 14 O s 108 -0.185771 8 N px
170 -0.173367 12 N pz 200 -0.156667 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.832656D-01
MO Center= -1.8D-01, 1.7D+00, -5.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.326075 12 N pz 201 0.217028 14 O s
198 0.189553 14 O px 48 0.184636 4 C px
174 0.176714 12 N pz 185 0.168839 13 O pz
169 -0.155587 12 N py 33 -0.153970 3 C px
Vector 32 Occ=2.000000D+00 E=-4.755530D-01
MO Center= -3.7D-01, 3.6D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.224771 12 N pz 126 0.214810 9 O s
109 0.211211 8 N py 19 0.179328 2 C py
123 -0.175633 9 O px 94 -0.170921 7 C py
186 -0.167155 13 O s 49 -0.159292 4 C py
183 0.157566 13 O px 110 0.153536 8 N pz
Vector 33 Occ=2.000000D+00 E=-4.677384D-01
MO Center= 5.7D-02, -1.5D+00, 4.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316316 10 O s 110 -0.269156 8 N pz
139 -0.215025 10 O py 126 -0.193434 9 O s
123 0.181848 9 O px 137 0.158137 10 O s
138 0.154722 10 O px 109 0.151961 8 N py
79 0.150995 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646024D-01
MO Center= 3.7D-02, -5.9D-01, -1.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193163 9 O s 108 0.185681 8 N px
168 0.186279 12 N px 186 0.185207 13 O s
141 -0.180500 10 O s 78 -0.168344 6 C px
81 -0.163557 6 C s 183 -0.160678 13 O px
219 -0.153655 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498506D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256286 12 N px 201 -0.236874 14 O s
186 0.227834 13 O s 199 -0.227263 14 O py
183 -0.219026 13 O px 21 0.164645 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375306D-01
MO Center= 1.3D-01, -1.1D+00, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.242141 8 N px 78 0.225951 6 C px
93 -0.213716 7 C px 125 -0.193056 9 O pz
153 0.187720 11 O px 19 -0.164176 2 C py
140 -0.164960 10 O pz 64 -0.155564 5 C py
63 -0.153635 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026511D-01
MO Center= 7.5D-01, 5.3D-02, -7.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.259894 5 C pz 155 0.259622 11 O pz
5 0.184692 1 C pz 20 0.170264 2 C pz
159 0.168176 11 O pz 80 0.158973 6 C pz
50 0.155350 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923334D-01
MO Center= 9.9D-01, -1.2D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237946 6 C py 154 -0.210874 11 O py
4 0.191663 1 C py 49 0.185408 4 C py
64 -0.161094 5 C py 219 -0.161344 19 H s
153 0.158442 11 O px 217 0.157611 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819818D-01
MO Center= -3.6D-01, 9.5D-02, 6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333015 1 C pz 155 -0.277772 11 O pz
65 -0.212835 5 C pz 159 -0.187153 11 O pz
213 0.175521 16 H s 9 0.167266 1 C pz
20 0.151383 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672670D-01
MO Center= -4.3D-01, 3.5D-04, 8.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345233 2 C px 3 0.323832 1 C px
78 -0.201421 6 C px 7 0.184295 1 C px
93 0.170900 7 C px 51 0.157055 4 C s
49 -0.151414 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530298D-01
MO Center= -1.2D+00, -1.2D-01, -9.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.352464 1 C py 215 -0.223131 17 H s
33 0.184767 3 C px 216 -0.185008 17 H s
8 0.170727 1 C py 48 -0.156176 4 C px
154 0.154479 11 O py 211 0.151838 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523815D-01
MO Center= 1.9D+00, -3.1D-02, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.332964 11 O py 64 -0.218870 5 C py
153 -0.218339 11 O px 79 0.204549 6 C py
158 0.204364 11 O py 49 0.194688 4 C py
156 -0.190928 11 O s 51 -0.186357 4 C s
157 -0.166111 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226418D-01
MO Center= 5.1D-01, -3.5D-02, 3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348971 11 O pz 159 0.252862 11 O pz
95 -0.224170 7 C pz 35 -0.211661 3 C pz
5 0.199650 1 C pz 20 -0.170612 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850685D-01
MO Center= -2.9D-01, 4.2D-01, 3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.270210 13 O pz 95 0.219826 7 C pz
35 -0.215576 3 C pz 200 -0.199510 14 O pz
50 -0.197721 4 C pz 80 0.187863 6 C pz
189 0.187870 13 O pz 123 0.175214 9 O px
183 0.167710 13 O px
Vector 45 Occ=2.000000D+00 E=-2.837046D-01
MO Center= -4.8D-01, -1.9D+00, -7.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.360291 10 O px 125 0.308326 9 O pz
140 -0.259417 10 O pz 142 0.243772 10 O px
129 0.218950 9 O pz 123 -0.209330 9 O px
144 -0.182465 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802826D-01
MO Center= -6.8D-01, 1.4D+00, -3.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.355775 14 O pz 185 0.327807 13 O pz
204 -0.248661 14 O pz 198 -0.235596 14 O px
189 0.229740 13 O pz 123 -0.186631 9 O px
140 -0.176000 10 O pz 202 -0.158593 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700767D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322716 9 O py 184 -0.298604 13 O py
199 -0.258278 14 O py 139 0.230292 10 O py
128 0.225631 9 O py 188 -0.206967 13 O py
203 -0.181842 14 O py 36 -0.165860 3 C s
143 0.165789 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600440D-01
MO Center= -6.3D-01, -1.8D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.293260 9 O py 139 0.285776 10 O py
199 0.273339 14 O py 128 0.209138 9 O py
184 0.209247 13 O py 143 0.205418 10 O py
198 -0.202701 14 O px 203 0.194454 14 O py
94 0.179926 7 C py 34 0.168640 3 C py
Vector 49 Occ=2.000000D+00 E=-2.449000D-01
MO Center= -8.6D-01, 1.5D+00, 7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.433440 13 O py 198 0.329149 14 O px
188 0.293772 13 O py 202 0.228735 14 O px
124 0.214287 9 O py
Vector 50 Occ=2.000000D+00 E=-2.434826D-01
MO Center= -3.4D-01, -1.3D+00, -4.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.312932 9 O py 138 -0.251828 10 O px
139 -0.218693 10 O py 128 0.212184 9 O py
140 -0.208149 10 O pz 184 -0.200679 13 O py
80 0.199655 6 C pz 142 -0.172947 10 O px
125 -0.160487 9 O pz 198 -0.153286 14 O px
Vector 51 Occ=2.000000D+00 E=-2.303305D-01
MO Center= 9.6D-01, -3.0D-02, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338509 11 O pz 20 0.295048 2 C pz
159 0.267291 11 O pz 65 -0.242731 5 C pz
50 -0.225230 4 C pz 24 0.206871 2 C pz
80 -0.185722 6 C pz 54 -0.177008 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.304340D-01
MO Center= -1.9D-01, 7.8D-01, 2.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.316580 12 N pz 185 -0.268542 13 O pz
200 -0.252334 14 O pz 54 -0.240923 4 C pz
80 0.240574 6 C pz 84 0.238997 6 C pz
174 0.237784 12 N pz 50 -0.227945 4 C pz
189 -0.222002 13 O pz 204 -0.213177 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217421D-01
MO Center= -6.8D-01, -1.1D+00, -7.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.302408 8 N pz 108 -0.263126 8 N px
114 0.254908 8 N pz 140 -0.239390 10 O pz
125 -0.233137 9 O pz 170 0.228676 12 N pz
20 -0.223466 2 C pz 24 -0.211206 2 C pz
123 0.204343 9 O px 144 -0.196730 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.597414D-02
MO Center= 3.1D-01, -4.1D-01, -6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418828 7 C pz 95 0.395508 7 C pz
54 0.360320 4 C pz 50 0.283020 4 C pz
24 -0.215936 2 C pz 65 -0.205169 5 C pz
69 -0.202723 5 C pz 39 -0.199892 3 C pz
110 -0.192925 8 N pz 20 -0.191744 2 C pz
Vector 55 Occ=0.000000D+00 E=-5.139837D-02
MO Center= 4.6D-01, 5.9D-01, 5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.369036 5 C pz 65 0.360248 5 C pz
39 -0.356510 3 C pz 35 -0.334186 3 C pz
84 -0.321432 6 C pz 24 0.292225 2 C pz
20 0.277417 2 C pz 170 0.274419 12 N pz
80 -0.248091 6 C pz 174 0.210643 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.311290D-03
MO Center= 3.5D+00, 1.1D+00, -7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285696 20 H s 156 -0.958497 11 O s
53 -0.576412 4 C py 218 0.489802 18 H s
158 -0.434873 11 O py 66 -0.353348 5 C s
154 -0.305621 11 O py 67 0.288070 5 C px
68 -0.249986 5 C py 38 0.187824 3 C py
Vector 57 Occ=0.000000D+00 E= 2.897489D-02
MO Center= 4.1D-01, 1.7D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.811117 8 N s 171 0.791023 12 N s
96 -0.634888 7 C s 218 0.637938 18 H s
220 0.607121 19 H s 66 -0.560737 5 C s
36 -0.535008 3 C s 6 0.529935 1 C s
156 0.322625 11 O s 51 -0.319645 4 C s
Vector 58 Occ=0.000000D+00 E= 6.885980D-02
MO Center= 4.9D-01, 8.5D-02, 2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.580123 16 H s 69 0.452154 5 C pz
54 -0.430809 4 C pz 84 -0.426841 6 C pz
39 0.355966 3 C pz 65 0.356614 5 C pz
99 0.332985 7 C pz 9 -0.323437 1 C pz
218 0.305943 18 H s 80 -0.285132 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.340517D-02
MO Center= 7.6D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.964245 18 H s 212 0.860588 15 H s
6 -0.795771 1 C s 111 -0.692144 8 N s
171 0.548339 12 N s 220 -0.540351 19 H s
53 -0.505157 4 C py 51 -0.484378 4 C s
81 0.383817 6 C s 8 -0.369639 1 C py
Vector 60 Occ=0.000000D+00 E= 9.392898D-02
MO Center= 3.0D-01, -4.8D-01, -9.3D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.336266 19 H s 6 -1.050527 1 C s
83 0.757402 6 C py 171 -0.705258 12 N s
38 0.645101 3 C py 216 0.574264 17 H s
218 0.555088 18 H s 82 -0.535599 6 C px
214 0.516069 16 H s 212 0.459040 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048117D-01
MO Center= -1.2D+00, 1.9D-01, 4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.579423 1 C s 212 -1.110721 15 H s
214 -1.002498 16 H s 111 -0.862978 8 N s
218 0.776050 18 H s 8 0.469730 1 C py
7 -0.404585 1 C px 21 -0.402396 2 C s
171 -0.390429 12 N s 53 -0.382460 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390647D-01
MO Center= -1.7D+00, -2.9D-01, -8.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.574221 17 H s 6 -0.934789 1 C s
96 0.911654 7 C s 8 0.893327 1 C py
171 0.888326 12 N s 36 -0.765731 3 C s
51 0.465601 4 C s 212 -0.459950 15 H s
220 -0.419946 19 H s 82 0.388428 6 C px
Vector 63 Occ=0.000000D+00 E= 1.471555D-01
MO Center= -1.3D+00, 4.1D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.187028 16 H s 212 -1.140517 15 H s
9 -1.055778 1 C pz 51 -0.831898 4 C s
218 0.711598 18 H s 220 -0.551413 19 H s
81 0.547454 6 C s 96 -0.485557 7 C s
171 -0.397575 12 N s 111 0.393764 8 N s
Vector 64 Occ=0.000000D+00 E= 1.488803D-01
MO Center= -7.3D-02, -5.7D-01, 8.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.145622 8 N s 220 -1.127477 19 H s
81 0.924854 6 C s 214 -0.885928 16 H s
51 -0.814084 4 C s 83 -0.740793 6 C py
218 0.713027 18 H s 9 0.673215 1 C pz
98 0.651436 7 C py 171 -0.648475 12 N s
Vector 65 Occ=0.000000D+00 E= 1.679572D-01
MO Center= 8.1D-01, 4.4D-01, 5.9D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.377333 2 C px 67 1.235331 5 C px
7 1.042000 1 C px 6 0.936016 1 C s
218 0.940103 18 H s 53 -0.776250 4 C py
83 0.759252 6 C py 38 0.754788 3 C py
98 -0.725657 7 C py 222 -0.598286 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692760D-01
MO Center= -1.8D-02, 7.0D-02, -1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.890566 2 C s 66 1.758701 5 C s
36 -0.945801 3 C s 96 -0.871238 7 C s
7 -0.861192 1 C px 81 -0.727624 6 C s
82 -0.673146 6 C px 52 -0.587948 4 C px
171 0.580263 12 N s 6 -0.569117 1 C s
Vector 67 Occ=0.000000D+00 E= 2.026952D-01
MO Center= -4.6D-01, -1.6D+00, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066156 8 N py 82 0.929743 6 C px
98 0.875450 7 C py 6 -0.852935 1 C s
111 -0.753583 8 N s 141 0.746984 10 O s
97 0.718776 7 C px 126 0.683319 9 O s
68 0.660330 5 C py 22 -0.648309 2 C px
Vector 68 Occ=0.000000D+00 E= 2.118969D-01
MO Center= -9.0D-01, 1.7D+00, 4.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.952866 12 N s 173 0.915876 12 N py
186 -0.817760 13 O s 36 0.754830 3 C s
81 0.734712 6 C s 37 -0.678910 3 C px
201 -0.655644 14 O s 6 0.642196 1 C s
66 -0.621334 5 C s 51 0.574628 4 C s
Vector 69 Occ=0.000000D+00 E= 2.319230D-01
MO Center= 2.0D-01, 2.0D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966023 5 C s 22 1.624496 2 C px
36 -1.593084 3 C s 6 1.549421 1 C s
7 1.259670 1 C px 83 -1.253874 6 C py
52 -1.217503 4 C px 37 -1.173544 3 C px
21 -1.051577 2 C s 67 -0.914224 5 C px
Vector 70 Occ=0.000000D+00 E= 2.409246D-01
MO Center= 2.3D-01, -4.2D-01, -2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.924551 7 C s 82 1.371164 6 C px
36 -1.061242 3 C s 97 1.010690 7 C px
81 -0.898067 6 C s 53 -0.798400 4 C py
218 0.791000 18 H s 51 0.752287 4 C s
66 -0.738598 5 C s 52 -0.724818 4 C px
Vector 71 Occ=0.000000D+00 E= 2.615613D-01
MO Center= 1.5D-01, 7.5D-01, -1.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.585814 5 C s 96 -1.388615 7 C s
82 -0.944198 6 C px 38 -0.756043 3 C py
201 0.741702 14 O s 156 -0.668864 11 O s
172 -0.644017 12 N px 22 -0.629944 2 C px
98 0.620057 7 C py 173 -0.613045 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741265D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.854601 3 C s 52 1.081852 4 C px
96 -0.866381 7 C s 114 0.864131 8 N pz
126 0.861996 9 O s 23 -0.835138 2 C py
112 0.774848 8 N px 66 -0.740663 5 C s
141 -0.710445 10 O s 81 -0.650728 6 C s
Vector 73 Occ=0.000000D+00 E= 3.402700D-01
MO Center= 6.2D-01, -4.0D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.635701 6 C s 97 -1.727569 7 C px
51 -1.567376 4 C s 23 1.545438 2 C py
68 1.478613 5 C py 36 -1.219470 3 C s
37 1.049863 3 C px 83 0.824228 6 C py
113 -0.761084 8 N py 141 -0.734446 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717689D-01
MO Center= 3.7D-03, -5.6D-02, -4.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.951658 4 C s 22 3.017589 2 C px
81 3.002435 6 C s 96 -2.935140 7 C s
66 -2.917397 5 C s 67 2.865752 5 C px
37 -2.684034 3 C px 36 -2.662987 3 C s
83 2.482974 6 C py 98 -2.430160 7 C py
Vector 75 Occ=0.000000D+00 E= 3.819024D-01
MO Center= -2.6D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.586015 2 C s 38 2.984708 3 C py
22 2.633722 2 C px 66 -1.987004 5 C s
37 1.873809 3 C px 98 -1.822049 7 C py
52 1.631815 4 C px 23 1.611718 2 C py
53 -1.423996 4 C py 172 -1.386702 12 N px
Vector 76 Occ=0.000000D+00 E= 3.871467D-01
MO Center= 5.5D-01, 1.4D-01, -4.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.041134 7 C px 23 2.894807 2 C py
82 -2.906849 6 C px 68 -2.416848 5 C py
52 2.011666 4 C px 53 -1.720913 4 C py
37 1.606978 3 C px 98 1.429325 7 C py
38 1.206880 3 C py 83 -1.180366 6 C py
Vector 77 Occ=0.000000D+00 E= 4.374039D-01
MO Center= 3.2D-01, -6.0D-02, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425428 2 C pz 95 0.427159 7 C pz
23 -0.419686 2 C py 37 -0.414566 3 C px
50 0.416609 4 C pz 80 0.379502 6 C pz
35 0.367449 3 C pz 99 -0.366201 7 C pz
65 0.334549 5 C pz 97 0.331637 7 C px
Vector 78 Occ=0.000000D+00 E= 4.473871D-01
MO Center= -7.6D-01, 2.7D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.253320 7 C s 36 1.198486 3 C s
38 1.052307 3 C py 173 0.968580 12 N py
37 -0.881797 3 C px 113 0.867458 8 N py
97 0.801139 7 C px 98 0.802022 7 C py
8 0.600050 1 C py 23 -0.554090 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489701D-01
MO Center= 3.0D-01, -5.7D-02, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.156304 2 C s 96 0.779676 7 C s
98 -0.781592 7 C py 22 0.722756 2 C px
66 0.579075 5 C s 113 -0.556675 8 N py
36 0.523474 3 C s 38 0.522337 3 C py
92 -0.524824 7 C s 32 -0.461392 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753237D-01
MO Center= 8.8D-01, -2.9D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.303715 5 C px 81 1.543687 6 C s
51 1.505166 4 C s 36 -1.392976 3 C s
156 -1.137945 11 O s 96 -1.077151 7 C s
53 -0.972563 4 C py 83 0.923697 6 C py
82 -0.841759 6 C px 21 0.614997 2 C s
Vector 81 Occ=0.000000D+00 E= 4.848917D-01
MO Center= -2.5D-01, -2.2D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.955515 5 C px 9 0.845509 1 C pz
96 -0.732263 7 C s 53 -0.650739 4 C py
51 0.645711 4 C s 38 0.606032 3 C py
81 0.584800 6 C s 82 -0.461258 6 C px
98 0.456275 7 C py 156 -0.448170 11 O s
Vector 82 Occ=0.000000D+00 E= 4.957599D-01
MO Center= 2.2D-01, -1.3D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856770 7 C py 52 0.630176 4 C px
21 -0.527711 2 C s 96 0.508897 7 C s
7 0.496971 1 C px 38 -0.494097 3 C py
37 0.454738 3 C px 113 0.438983 8 N py
36 0.433906 3 C s 82 0.419705 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110662D-01
MO Center= 5.4D-01, -8.1D-03, -4.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.616592 6 C pz 80 0.561892 6 C pz
51 -0.478644 4 C s 54 0.420703 4 C pz
52 0.388990 4 C px 81 -0.378459 6 C s
35 -0.374027 3 C pz 50 -0.369524 4 C pz
82 0.360426 6 C px 173 -0.346213 12 N py
center of mass
--------------
x = 0.03093655 y = -0.00952882 z = -0.06149093
moments of inertia (a.u.)
------------------
3188.045414077927 29.440693442739 7.867346688081
29.440693442739 1914.289116935496 -80.259154337772
7.867346688081 -80.259154337772 4907.695949931836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222663 -0.710391 -0.710391 2.643446
1 0 1 0 0.481432 0.323325 0.323325 -0.165218
1 0 0 1 0.030092 3.041457 3.041457 -6.052821
2 2 0 0 -52.185781 -518.907428 -518.907428 985.629075
2 1 1 0 4.651034 6.202165 6.202165 -7.753297
2 1 0 1 -0.656391 2.588327 2.588327 -5.833045
2 0 2 0 -71.529349 -819.129374 -819.129374 1566.729400
2 0 1 1 0.129231 -19.971671 -19.971671 40.072572
2 0 0 2 -58.726461 -55.286892 -55.286892 51.847323
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341459 -0.137612 0.098434 0.000024 -0.000161 0.000025
2 C -1.492642 -0.044247 -0.029626 -0.000060 -0.000149 -0.000039
3 C -0.074839 2.227688 0.014944 -0.000038 0.000269 -0.000041
4 C 2.568917 2.334583 -0.064643 0.000017 -0.000003 0.000079
5 C 3.974769 0.094614 -0.099302 0.000043 -0.000035 -0.000028
6 C 2.684956 -2.220000 -0.097164 0.000040 0.000079 -0.000162
7 C 0.045489 -2.235967 -0.123995 0.000077 0.000081 0.000145
8 N -1.071183 -4.814855 -0.268795 -0.000096 -0.000098 0.000005
9 O -2.850156 -5.159283 -1.752849 0.000039 0.000022 0.000009
10 O -0.074386 -6.466510 1.057099 0.000034 0.000030 -0.000016
11 O 6.547794 0.026309 -0.132332 -0.000062 0.000003 0.000089
12 N -1.333122 4.737409 0.141875 0.000136 -0.000194 -0.000026
13 O -3.498179 4.851717 1.027436 -0.000083 -0.000020 0.000038
14 O -0.108076 6.584408 -0.628092 -0.000015 0.000051 -0.000019
15 H -5.196062 1.169745 -1.277666 -0.000000 0.000098 0.000007
16 H -4.999853 0.488042 1.971661 -0.000003 0.000072 -0.000001
17 H -5.041523 -2.046365 -0.290621 -0.000003 0.000014 -0.000043
18 H 3.468919 4.194556 -0.097710 -0.000004 -0.000000 0.000004
19 H 3.727971 -4.000036 -0.089385 -0.000043 -0.000052 0.000036
20 H 7.187000 1.763466 -0.142650 -0.000001 -0.000007 -0.000064
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.15 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -754.98372685 -2.4D-07 0.00016 0.00003 0.00324 0.01072 316.2
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 1.50986 -0.00002
2 Stretch 1 15 1.10155 0.00006
3 Stretch 1 16 1.10164 0.00002
4 Stretch 1 17 1.09538 -0.00000
5 Stretch 2 3 1.41735 0.00006
6 Stretch 2 7 1.41780 -0.00003
7 Stretch 3 4 1.40079 0.00001
8 Stretch 3 12 1.48718 -0.00016
9 Stretch 4 5 1.39958 0.00003
10 Stretch 4 18 1.09357 -0.00000
11 Stretch 5 6 1.40218 -0.00001
12 Stretch 5 11 1.36218 -0.00006
13 Stretch 6 7 1.39684 -0.00002
14 Stretch 6 19 1.09176 0.00002
15 Stretch 7 8 1.48910 0.00005
16 Stretch 8 9 1.23943 -0.00004
17 Stretch 8 10 1.23872 -0.00002
18 Stretch 11 20 0.97954 -0.00001
19 Stretch 12 13 1.23931 0.00009
20 Stretch 12 14 1.24159 0.00004
21 Bend 1 2 3 123.74786 -0.00006
22 Bend 1 2 7 123.23103 0.00006
23 Bend 2 1 15 111.08115 -0.00003
24 Bend 2 1 16 110.26269 -0.00001
25 Bend 2 1 17 111.06433 0.00002
26 Bend 2 3 4 124.22390 -0.00002
27 Bend 2 3 12 121.41613 -0.00005
28 Bend 2 7 6 124.66266 0.00002
29 Bend 2 7 8 121.57976 -0.00000
30 Bend 3 2 7 112.99091 -0.00000
31 Bend 3 4 5 119.80626 -0.00002
32 Bend 3 4 18 118.15022 0.00001
33 Bend 3 12 13 118.33187 -0.00003
34 Bend 3 12 14 117.02651 0.00004
35 Bend 4 3 12 114.35944 0.00007
36 Bend 4 5 6 118.75470 0.00000
37 Bend 4 5 11 123.63908 0.00001
38 Bend 5 4 18 122.04353 0.00001
39 Bend 5 6 7 119.47301 0.00002
40 Bend 5 6 19 120.50307 0.00002
41 Bend 5 11 20 108.68343 0.00000
42 Bend 6 5 11 117.60617 -0.00001
43 Bend 6 7 8 113.75749 -0.00002
44 Bend 7 6 19 120.02223 -0.00005
45 Bend 7 8 9 117.95503 -0.00000
46 Bend 7 8 10 116.64762 -0.00002
47 Bend 9 8 10 125.34985 0.00002
48 Bend 13 12 14 124.63542 -0.00001
49 Bend 15 1 16 106.03636 -0.00002
50 Bend 15 1 17 108.42323 0.00001
51 Bend 16 1 17 109.83354 0.00002
52 Torsion 1 2 3 4 179.00043 0.00000
53 Torsion 1 2 3 12 -1.28185 0.00001
54 Torsion 1 2 7 6 -176.14119 -0.00001
55 Torsion 1 2 7 8 3.97570 -0.00000
56 Torsion 2 3 4 5 -2.44811 0.00001
57 Torsion 2 3 4 18 177.55538 0.00001
58 Torsion 2 3 12 13 23.46801 -0.00000
59 Torsion 2 3 12 14 -157.39512 0.00001
60 Torsion 2 7 6 5 -3.23984 0.00002
61 Torsion 2 7 6 19 177.22943 -0.00000
62 Torsion 2 7 8 9 44.26093 0.00000
63 Torsion 2 7 8 10 -138.11032 -0.00002
64 Torsion 3 2 1 15 49.46436 -0.00003
65 Torsion 3 2 1 16 -67.78762 0.00002
66 Torsion 3 2 1 17 170.22339 -0.00002
67 Torsion 3 2 7 6 1.92571 -0.00002
68 Torsion 3 2 7 8 -177.95739 -0.00001
69 Torsion 3 4 5 6 1.09072 -0.00001
70 Torsion 3 4 5 11 -178.82804 -0.00000
71 Torsion 4 3 2 7 0.94510 0.00000
72 Torsion 4 3 12 13 -156.78820 0.00000
73 Torsion 4 3 12 14 22.34867 0.00001
74 Torsion 4 5 6 7 1.57692 -0.00001
75 Torsion 4 5 6 19 -178.89465 0.00001
76 Torsion 4 5 11 20 -0.50123 -0.00003
77 Torsion 5 4 3 12 177.81633 0.00001
78 Torsion 5 6 7 8 176.65136 0.00001
79 Torsion 6 5 4 18 -178.91292 -0.00000
80 Torsion 6 5 11 20 179.57915 -0.00003
81 Torsion 6 7 8 9 -135.63402 0.00001
82 Torsion 6 7 8 10 41.99473 -0.00001
83 Torsion 7 2 1 15 -132.67592 -0.00003
84 Torsion 7 2 1 16 110.07211 0.00002
85 Torsion 7 2 1 17 -11.91689 -0.00002
86 Torsion 7 2 3 12 -179.33718 0.00001
87 Torsion 7 6 5 11 -178.49941 -0.00001
88 Torsion 8 7 6 19 -2.87937 -0.00001
89 Torsion 11 5 4 18 1.16833 0.00000
90 Torsion 11 5 6 19 1.02902 0.00001
91 Torsion 12 3 4 18 -2.18018 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 307.1
Time prior to 1st pass: 307.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9836653018 -1.64D+03 1.15D-04 2.37D-04 308.1
d= 0,ls=0.0,diis 2 -754.9837275423 -6.22D-05 2.08D-05 6.68D-06 309.0
d= 0,ls=0.0,diis 3 -754.9837259350 1.61D-06 2.16D-05 2.12D-05 309.9
d= 0,ls=0.0,diis 4 -754.9837268591 -9.24D-07 1.08D-05 1.38D-05 310.9
d= 0,ls=0.0,diis 5 -754.9837282103 -1.35D-06 3.45D-06 9.46D-07 311.8
d= 0,ls=0.0,diis 6 -754.9837283300 -1.20D-07 5.75D-07 1.92D-08 312.8
Total DFT energy = -754.983728330041
One electron energy = -2792.019511337689
Coulomb energy = 1245.652871016173
Exchange-Corr. energy = -95.869301910568
Nuclear repulsion energy = 887.252213902044
Numeric. integr. density = 102.000016616201
Total iterative time = 5.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912368D+00
MO Center= -2.3D+00, -7.3D-02, 5.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136153D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351056 8 N s 111 0.243333 8 N s
122 0.232367 9 O s 137 0.233071 10 O s
126 0.194167 9 O s 141 0.189880 10 O s
106 -0.163745 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134450D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351265 12 N s 171 0.240069 12 N s
182 0.233881 13 O s 197 0.231133 14 O s
186 0.195659 13 O s 201 0.188793 14 O s
166 -0.163528 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009147D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469224 11 O s 152 0.437363 11 O s
151 -0.201077 11 O s 62 0.158983 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743972D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316428 9 O s 137 -0.314598 10 O s
126 0.300691 9 O s 141 -0.297576 10 O s
108 -0.217657 8 N px 110 -0.217562 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719295D-01
MO Center= -8.5D-01, 2.8D+00, 9.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314157 13 O s 197 -0.314149 14 O s
201 -0.309817 14 O s 186 0.307629 13 O s
168 -0.266017 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357001D-01
MO Center= 2.9D-01, 2.3D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202629 7 C s 32 0.201251 3 C s
17 0.194097 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659253D-01
MO Center= 7.0D-02, 2.3D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226359 3 C s 92 -0.222468 7 C s
109 -0.168289 8 N py 169 -0.169066 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391870D-01
MO Center= 5.4D-01, -1.9D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225372 5 C s 17 -0.195110 2 C s
77 0.160457 6 C s 47 0.158655 4 C s
66 0.156013 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863440D-01
MO Center= -7.9D-01, -5.2D-02, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206370 1 C s 6 0.201223 1 C s
111 -0.166419 8 N s 109 -0.164974 8 N py
171 -0.164652 12 N s 17 0.163081 2 C s
169 0.158544 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543706D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240927 4 C s 51 0.216687 4 C s
77 -0.215453 6 C s 64 0.208669 5 C py
81 -0.183330 6 C s 171 -0.179254 12 N s
33 0.150967 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273333D-01
MO Center= -5.6D-01, -1.5D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247935 1 C s 2 0.230970 1 C s
18 -0.195215 2 C px 94 -0.173226 7 C py
34 0.156352 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776291D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267631 11 O px 93 0.188016 7 C px
154 0.181116 11 O py 81 0.168612 6 C s
62 -0.158889 5 C s 6 0.157160 1 C s
221 0.152822 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432010D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318089 12 N s 186 -0.268060 13 O s
201 -0.261828 14 O s 167 0.204388 12 N s
111 -0.185117 8 N s 19 -0.183415 2 C py
141 0.176096 10 O s 197 -0.162797 14 O s
182 -0.160302 13 O s 32 -0.157883 3 C s
Vector 28 Occ=2.000000D+00 E=-5.229587D-01
MO Center= 2.9D-01, -6.4D-01, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.260622 10 O s 111 0.244790 8 N s
126 -0.236778 9 O s 186 -0.185826 13 O s
63 -0.178297 5 C px 153 0.160886 11 O px
49 -0.158120 4 C py 107 0.156018 8 N s
Vector 29 Occ=2.000000D+00 E=-5.023119D-01
MO Center= -8.0D-02, -2.6D-01, -9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.217856 8 N px 170 -0.178762 12 N pz
33 -0.175486 3 C px 110 -0.167393 8 N pz
125 -0.165841 9 O pz 48 0.164353 4 C px
64 0.160479 5 C py 126 0.157350 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888882D-01
MO Center= -2.9D-01, 2.9D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244731 12 N py 110 0.231961 8 N pz
201 0.199570 14 O s 108 -0.185256 8 N px
170 -0.174879 12 N pz 200 -0.156633 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.833481D-01
MO Center= -1.9D-01, 1.8D+00, -2.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.329070 12 N pz 201 0.217019 14 O s
198 0.189056 14 O px 48 0.183879 4 C px
174 0.178252 12 N pz 185 0.170134 13 O pz
169 -0.155238 12 N py 33 -0.153904 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756099D-01
MO Center= -3.7D-01, 5.6D-03, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.221021 12 N pz 126 0.215578 9 O s
109 0.212854 8 N py 19 0.179837 2 C py
123 -0.176868 9 O px 94 -0.171719 7 C py
186 -0.165685 13 O s 49 -0.159633 4 C py
110 0.155043 8 N pz 183 0.155513 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677264D-01
MO Center= 5.6D-02, -1.5D+00, 4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316174 10 O s 110 -0.268642 8 N pz
139 -0.214940 10 O py 126 -0.193157 9 O s
123 0.181572 9 O px 137 0.158080 10 O s
138 0.154687 10 O px 109 0.152254 8 N py
79 0.151169 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646041D-01
MO Center= 3.4D-02, -5.9D-01, -1.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193496 9 O s 108 0.185542 8 N px
168 0.186436 12 N px 186 0.185371 13 O s
141 -0.180722 10 O s 78 -0.168472 6 C px
81 -0.163310 6 C s 183 -0.161675 13 O px
219 -0.153536 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498525D-01
MO Center= -3.9D-01, 1.6D+00, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256273 12 N px 201 -0.236865 14 O s
186 0.227808 13 O s 199 -0.227844 14 O py
183 -0.220308 13 O px 21 0.164764 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375412D-01
MO Center= 1.3D-01, -1.1D+00, -8.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.242382 8 N px 78 0.226206 6 C px
93 -0.213817 7 C px 125 -0.193240 9 O pz
153 0.187806 11 O px 140 -0.164840 10 O pz
19 -0.163813 2 C py 64 -0.155477 5 C py
63 -0.153797 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026157D-01
MO Center= 7.5D-01, 5.3D-02, -7.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260161 5 C pz 155 0.259902 11 O pz
5 0.184372 1 C pz 20 0.170147 2 C pz
159 0.168364 11 O pz 80 0.159086 6 C pz
50 0.155445 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923095D-01
MO Center= 9.9D-01, -1.2D-01, -4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237694 6 C py 154 -0.211020 11 O py
4 0.191658 1 C py 49 0.185358 4 C py
64 -0.160925 5 C py 219 -0.161245 19 H s
153 0.158473 11 O px 217 0.157576 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819509D-01
MO Center= -3.6D-01, 9.6D-02, 5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333140 1 C pz 155 -0.277411 11 O pz
65 -0.212513 5 C pz 159 -0.186923 11 O pz
213 0.174974 16 H s 9 0.167335 1 C pz
20 0.151579 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672437D-01
MO Center= -4.3D-01, 1.3D-03, 9.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345199 2 C px 3 0.323758 1 C px
78 -0.201275 6 C px 7 0.184267 1 C px
93 0.170720 7 C px 51 0.156926 4 C s
49 -0.151644 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530073D-01
MO Center= -1.2D+00, -1.2D-01, -9.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.353294 1 C py 215 -0.223837 17 H s
216 -0.185613 17 H s 33 0.184313 3 C px
8 0.171121 1 C py 48 -0.154897 4 C px
154 0.151497 11 O py 211 0.151460 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523916D-01
MO Center= 1.9D+00, -2.9D-02, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.334315 11 O py 64 -0.218950 5 C py
153 -0.219340 11 O px 79 0.204222 6 C py
158 0.205180 11 O py 49 0.194319 4 C py
156 -0.191667 11 O s 51 -0.186666 4 C s
157 -0.166825 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226423D-01
MO Center= 5.1D-01, -3.4D-02, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349040 11 O pz 159 0.252910 11 O pz
95 -0.224284 7 C pz 35 -0.211580 3 C pz
5 0.199618 1 C pz 20 -0.170641 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850446D-01
MO Center= -3.0D-01, 4.5D-01, 3.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.274790 13 O pz 95 0.218610 7 C pz
35 -0.214207 3 C pz 200 -0.202462 14 O pz
50 -0.196717 4 C pz 189 0.191093 13 O pz
80 0.186881 6 C pz 123 0.174820 9 O px
183 0.166522 13 O px
Vector 45 Occ=2.000000D+00 E=-2.836678D-01
MO Center= -4.8D-01, -1.9D+00, -7.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.360992 10 O px 125 0.309323 9 O pz
140 -0.260318 10 O pz 142 0.244227 10 O px
129 0.219639 9 O pz 123 -0.209419 9 O px
144 -0.183107 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802705D-01
MO Center= -6.7D-01, 1.4D+00, -3.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.356937 14 O pz 185 0.326724 13 O pz
204 -0.249449 14 O pz 198 -0.234420 14 O px
189 0.228969 13 O pz 123 -0.186258 9 O px
140 -0.175352 10 O pz 202 -0.157808 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700871D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322172 9 O py 184 -0.298139 13 O py
199 -0.258727 14 O py 139 0.229649 10 O py
128 0.225256 9 O py 188 -0.206628 13 O py
203 -0.182066 14 O py 36 -0.167104 3 C s
143 0.165338 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600549D-01
MO Center= -6.3D-01, -1.9D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294140 9 O py 139 0.285858 10 O py
199 0.273282 14 O py 128 0.209740 9 O py
184 0.207649 13 O py 143 0.205493 10 O py
198 -0.203461 14 O px 203 0.194310 14 O py
94 0.180110 7 C py 34 0.168409 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448556D-01
MO Center= -8.8D-01, 1.6D+00, 8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.439688 13 O py 198 0.333680 14 O px
188 0.298047 13 O py 202 0.231757 14 O px
124 0.206083 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435238D-01
MO Center= -3.3D-01, -1.4D+00, -5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.318173 9 O py 138 -0.255844 10 O px
139 -0.221313 10 O py 128 0.215752 9 O py
140 -0.211040 10 O pz 80 0.201191 6 C pz
184 -0.190153 13 O py 142 -0.175769 10 O px
125 -0.161699 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.303475D-01
MO Center= 9.7D-01, -3.3D-02, -5.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338567 11 O pz 20 0.294875 2 C pz
159 0.267332 11 O pz 65 -0.242701 5 C pz
50 -0.225690 4 C pz 24 0.206772 2 C pz
80 -0.185276 6 C pz 54 -0.177353 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.304791D-01
MO Center= -1.9D-01, 7.9D-01, 6.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.317730 12 N pz 185 -0.269673 13 O pz
200 -0.253218 14 O pz 54 -0.241211 4 C pz
80 0.240798 6 C pz 84 0.239194 6 C pz
174 0.238434 12 N pz 50 -0.228095 4 C pz
189 -0.222971 13 O pz 204 -0.214056 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217448D-01
MO Center= -6.8D-01, -1.1D+00, -7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303169 8 N pz 108 -0.263202 8 N px
114 0.255377 8 N pz 140 -0.239987 10 O pz
125 -0.233753 9 O pz 170 0.228319 12 N pz
20 -0.223533 2 C pz 24 -0.211410 2 C pz
123 0.204454 9 O px 144 -0.197257 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.590952D-02
MO Center= 3.2D-01, -4.2D-01, -6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418855 7 C pz 95 0.395674 7 C pz
54 0.360278 4 C pz 50 0.282978 4 C pz
24 -0.219651 2 C pz 65 -0.209142 5 C pz
69 -0.206756 5 C pz 20 -0.195146 2 C pz
39 -0.195708 3 C pz 110 -0.193438 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.135416D-02
MO Center= 4.6D-01, 6.0D-01, 5.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.366917 5 C pz 39 0.358623 3 C pz
65 -0.358053 5 C pz 35 0.336043 3 C pz
84 0.323637 6 C pz 24 -0.289249 2 C pz
170 -0.277331 12 N pz 20 -0.274908 2 C pz
80 0.249735 6 C pz 174 -0.213132 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.322381D-03
MO Center= 3.5D+00, 1.1D+00, -7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285544 20 H s 156 -0.958312 11 O s
53 -0.576508 4 C py 218 0.490169 18 H s
158 -0.434859 11 O py 66 -0.353568 5 C s
154 -0.305593 11 O py 67 0.288097 5 C px
68 -0.249900 5 C py 38 0.187253 3 C py
Vector 57 Occ=0.000000D+00 E= 2.895144D-02
MO Center= 4.1D-01, 1.7D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.811396 8 N s 171 0.790851 12 N s
96 -0.634891 7 C s 218 0.636235 18 H s
220 0.606539 19 H s 66 -0.561092 5 C s
36 -0.533978 3 C s 6 0.529819 1 C s
156 0.323347 11 O s 51 -0.318779 4 C s
Vector 58 Occ=0.000000D+00 E= 6.892297D-02
MO Center= 4.9D-01, 8.6D-02, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578657 16 H s 69 0.452358 5 C pz
54 -0.431339 4 C pz 84 -0.427037 6 C pz
39 0.356624 3 C pz 65 0.356663 5 C pz
99 0.333129 7 C pz 9 -0.324312 1 C pz
218 0.304903 18 H s 80 -0.285252 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.339348D-02
MO Center= 7.9D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962109 18 H s 212 0.856810 15 H s
6 -0.794055 1 C s 111 -0.693429 8 N s
171 0.551497 12 N s 220 -0.544287 19 H s
53 -0.503925 4 C py 51 -0.484691 4 C s
81 0.383711 6 C s 8 -0.369400 1 C py
Vector 60 Occ=0.000000D+00 E= 9.387281D-02
MO Center= 3.0D-01, -4.7D-01, -2.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.334695 19 H s 6 -1.048084 1 C s
83 0.756303 6 C py 171 -0.703783 12 N s
38 0.643938 3 C py 216 0.574229 17 H s
218 0.560540 18 H s 82 -0.535706 6 C px
214 0.510589 16 H s 212 0.460989 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048428D-01
MO Center= -1.3D+00, 1.9D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.583449 1 C s 212 -1.112559 15 H s
214 -1.003309 16 H s 111 -0.863375 8 N s
218 0.773241 18 H s 8 0.470110 1 C py
21 -0.407049 2 C s 7 -0.404625 1 C px
171 -0.386511 12 N s 53 -0.381277 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390786D-01
MO Center= -1.7D+00, -3.0D-01, -8.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.581859 17 H s 6 -0.936117 1 C s
96 0.910830 7 C s 8 0.893582 1 C py
171 0.885807 12 N s 36 -0.761625 3 C s
51 0.469263 4 C s 212 -0.434861 15 H s
220 -0.424898 19 H s 82 0.389237 6 C px
Vector 63 Occ=0.000000D+00 E= 1.472862D-01
MO Center= -1.3D+00, 3.9D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.176545 16 H s 212 -1.145614 15 H s
9 -1.049832 1 C pz 51 -0.828989 4 C s
218 0.710493 18 H s 220 -0.567891 19 H s
81 0.554777 6 C s 96 -0.478744 7 C s
111 0.411853 8 N s 171 -0.387759 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488687D-01
MO Center= -8.7D-02, -5.4D-01, 8.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.135469 8 N s 220 -1.119501 19 H s
81 0.923270 6 C s 214 -0.899574 16 H s
51 -0.813077 4 C s 83 -0.734395 6 C py
218 0.712155 18 H s 9 0.682915 1 C pz
171 -0.654672 12 N s 98 0.647079 7 C py
Vector 65 Occ=0.000000D+00 E= 1.679310D-01
MO Center= 8.4D-01, 4.5D-01, 5.1D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.373761 2 C px 67 1.236120 5 C px
7 1.031243 1 C px 218 0.944345 18 H s
6 0.928517 1 C s 53 -0.774323 4 C py
38 0.755755 3 C py 83 0.756875 6 C py
98 -0.729319 7 C py 222 -0.598822 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692489D-01
MO Center= -4.3D-02, 6.5D-02, -9.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.896544 2 C s 66 1.755122 5 C s
36 -0.942715 3 C s 7 -0.874023 1 C px
96 -0.870414 7 C s 81 -0.731210 6 C s
82 -0.671934 6 C px 6 -0.581783 1 C s
52 -0.582829 4 C px 171 0.577185 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026854D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066137 8 N py 82 0.929603 6 C px
98 0.874060 7 C py 6 -0.857021 1 C s
111 -0.758498 8 N s 141 0.747772 10 O s
97 0.718912 7 C px 126 0.685636 9 O s
68 0.657872 5 C py 22 -0.648245 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119318D-01
MO Center= -9.0D-01, 1.7D+00, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.957270 12 N s 173 0.917816 12 N py
186 -0.818686 13 O s 36 0.755941 3 C s
81 0.731990 6 C s 37 -0.677601 3 C px
201 -0.658532 14 O s 6 0.631020 1 C s
66 -0.624510 5 C s 51 0.572667 4 C s
Vector 69 Occ=0.000000D+00 E= 2.319846D-01
MO Center= 2.0D-01, 2.0D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966142 5 C s 22 1.623471 2 C px
36 -1.589935 3 C s 6 1.548388 1 C s
7 1.258240 1 C px 83 -1.253963 6 C py
52 -1.216703 4 C px 37 -1.174513 3 C px
21 -1.049471 2 C s 67 -0.913017 5 C px
Vector 70 Occ=0.000000D+00 E= 2.408383D-01
MO Center= 2.3D-01, -4.1D-01, -2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.920549 7 C s 82 1.368857 6 C px
36 -1.057477 3 C s 97 1.011128 7 C px
81 -0.899653 6 C s 53 -0.798719 4 C py
218 0.792021 18 H s 51 0.749519 4 C s
66 -0.733849 5 C s 52 -0.723163 4 C px
Vector 71 Occ=0.000000D+00 E= 2.614072D-01
MO Center= 1.5D-01, 7.4D-01, -2.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.586720 5 C s 96 -1.396099 7 C s
82 -0.946918 6 C px 38 -0.757261 3 C py
201 0.739960 14 O s 156 -0.667994 11 O s
172 -0.645249 12 N px 22 -0.630074 2 C px
98 0.618358 7 C py 173 -0.612460 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741486D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.856776 3 C s 52 1.085289 4 C px
96 -0.862914 7 C s 114 0.862875 8 N pz
126 0.860867 9 O s 23 -0.834222 2 C py
112 0.774632 8 N px 66 -0.745622 5 C s
141 -0.711059 10 O s 81 -0.648307 6 C s
Vector 73 Occ=0.000000D+00 E= 3.403174D-01
MO Center= 6.2D-01, -3.9D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633856 6 C s 97 -1.728201 7 C px
51 -1.569282 4 C s 23 1.547064 2 C py
68 1.476875 5 C py 36 -1.216548 3 C s
37 1.050860 3 C px 83 0.821858 6 C py
113 -0.760697 8 N py 141 -0.733907 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717901D-01
MO Center= 3.1D-03, -5.6D-02, -4.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.952883 4 C s 22 3.022034 2 C px
81 3.005395 6 C s 96 -2.936708 7 C s
66 -2.921937 5 C s 67 2.867980 5 C px
37 -2.680250 3 C px 36 -2.666676 3 C s
83 2.483268 6 C py 98 -2.431385 7 C py
Vector 75 Occ=0.000000D+00 E= 3.819519D-01
MO Center= -2.2D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.578911 2 C s 38 2.991834 3 C py
22 2.627262 2 C px 66 -1.983537 5 C s
37 1.892932 3 C px 98 -1.807142 7 C py
52 1.652078 4 C px 23 1.635800 2 C py
53 -1.432922 4 C py 172 -1.393672 12 N px
Vector 76 Occ=0.000000D+00 E= 3.872318D-01
MO Center= 5.5D-01, 1.4D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.034423 7 C px 82 -2.900521 6 C px
23 2.882606 2 C py 68 -2.411361 5 C py
52 2.003489 4 C px 53 -1.708137 4 C py
37 1.597743 3 C px 98 1.444511 7 C py
38 1.185538 3 C py 83 -1.186054 6 C py
Vector 77 Occ=0.000000D+00 E= 4.373936D-01
MO Center= 3.2D-01, -5.8D-02, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425619 2 C pz 95 0.427239 7 C pz
23 -0.415919 2 C py 50 0.417157 4 C pz
37 -0.409844 3 C px 80 0.379903 6 C pz
35 0.367958 3 C pz 99 -0.366430 7 C pz
65 0.334941 5 C pz 97 0.328549 7 C px
Vector 78 Occ=0.000000D+00 E= 4.475169D-01
MO Center= -7.6D-01, 2.7D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.249967 7 C s 36 1.201505 3 C s
38 1.056567 3 C py 173 0.970702 12 N py
37 -0.880730 3 C px 113 0.869733 8 N py
97 0.802422 7 C px 98 0.805538 7 C py
8 0.597568 1 C py 23 -0.551633 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489903D-01
MO Center= 3.0D-01, -5.7D-02, -2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.158563 2 C s 98 -0.783317 7 C py
96 0.779195 7 C s 22 0.723995 2 C px
66 0.578308 5 C s 113 -0.557106 8 N py
92 -0.524978 7 C s 36 0.522307 3 C s
38 0.522655 3 C py 32 -0.461203 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753366D-01
MO Center= 8.8D-01, -3.2D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.304913 5 C px 81 1.544343 6 C s
51 1.507019 4 C s 36 -1.391020 3 C s
156 -1.138439 11 O s 96 -1.080659 7 C s
53 -0.974031 4 C py 83 0.922429 6 C py
82 -0.843053 6 C px 21 0.613438 2 C s
Vector 81 Occ=0.000000D+00 E= 4.848228D-01
MO Center= -2.5D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.952395 5 C px 9 0.845810 1 C pz
96 -0.728700 7 C s 53 -0.648316 4 C py
51 0.643140 4 C s 38 0.600357 3 C py
81 0.581390 6 C s 82 -0.457548 6 C px
98 0.455373 7 C py 156 -0.446971 11 O s
Vector 82 Occ=0.000000D+00 E= 4.958273D-01
MO Center= 2.2D-01, -1.3D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857101 7 C py 52 0.630431 4 C px
21 -0.530396 2 C s 96 0.511161 7 C s
7 0.496750 1 C px 38 -0.498997 3 C py
37 0.456850 3 C px 113 0.438556 8 N py
36 0.434323 3 C s 82 0.420929 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110794D-01
MO Center= 5.4D-01, -1.4D-02, 2.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.617320 6 C pz 80 0.562507 6 C pz
51 -0.474748 4 C s 54 0.421281 4 C pz
52 0.391543 4 C px 81 -0.377226 6 C s
35 -0.374389 3 C pz 50 -0.370183 4 C pz
82 0.354342 6 C px 173 -0.342385 12 N py
center of mass
--------------
x = 0.03104324 y = -0.00931577 z = -0.06168366
moments of inertia (a.u.)
------------------
3188.007512102224 29.138498193645 7.661141541008
29.138498193645 1914.162797006888 -81.075212113522
7.661141541008 -81.075212113522 4909.058849519773
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222263 -0.715532 -0.715532 2.653328
1 0 1 0 0.480516 0.312963 0.312963 -0.145411
1 0 0 1 0.030485 3.050853 3.050853 -6.071220
2 2 0 0 -52.201949 -519.074817 -519.074817 985.947685
2 1 1 0 4.645384 6.120122 6.120122 -7.594861
2 1 0 1 -0.665289 2.538652 2.538652 -5.742593
2 0 2 0 -71.543727 -819.318526 -819.318526 1567.093325
2 0 1 1 0.124187 -20.182133 -20.182133 40.488453
2 0 0 2 -58.708992 -55.088277 -55.088277 51.467562
Line search:
step= 1.00 grad=-1.3D-06 hess=-2.0D-07 energy= -754.983728 mode=accept
new step= 1.00 predicted energy= -754.983728
--------
Step 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29745278 -0.07334559 0.05299904
2 C 6.0000 -0.78991602 -0.02342166 -0.01476719
3 C 6.0000 -0.03965750 1.17893979 0.00897142
4 C 6.0000 1.35934193 1.23527368 -0.03369000
5 C 6.0000 2.10333723 0.05001890 -0.05301726
6 C 6.0000 1.42086031 -1.17485447 -0.05172915
7 C 6.0000 0.02405248 -1.18318666 -0.06583369
8 N 7.0000 -0.56686431 -2.54793802 -0.14286659
9 O 8.0000 -1.50915106 -2.72960705 -0.92730722
10 O 8.0000 -0.03866531 -3.42253317 0.55752845
11 O 8.0000 3.46497081 0.01408681 -0.07109560
12 N 7.0000 -0.70512908 2.50745417 0.07543089
13 O 8.0000 -1.85357186 2.56781349 0.53718753
14 O 8.0000 -0.05395161 3.48533734 -0.32606406
15 H 1.0000 -2.74982879 0.61313884 -0.68021594
16 H 1.0000 -2.64644331 0.26463307 1.04163805
17 H 1.0000 -2.66738191 -1.08485366 -0.14652593
18 H 1.0000 1.83552365 2.21956312 -0.05058295
19 H 1.0000 1.97275477 -2.11681861 -0.04866928
20 H 1.0000 3.80296845 0.93345260 -0.07593760
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2522139020
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6533277732 -0.1454110202 -6.0712203046
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 312.9
Time prior to 1st pass: 312.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837283320 -1.64D+03 7.30D-07 2.92D-09 313.9
d= 0,ls=0.0,diis 2 -754.9837283274 4.59D-09 6.04D-07 4.58D-08 314.8
Total DFT energy = -754.983728327437
One electron energy = -2792.019439643595
Coulomb energy = 1245.652805014193
Exchange-Corr. energy = -95.869307600079
Nuclear repulsion energy = 887.252213902044
Numeric. integr. density = 102.000016616253
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912367D+00
MO Center= -2.3D+00, -7.3D-02, 5.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136155D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351057 8 N s 111 0.243334 8 N s
122 0.232366 9 O s 137 0.233072 10 O s
126 0.194166 9 O s 141 0.189881 10 O s
106 -0.163745 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134451D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351264 12 N s 171 0.240067 12 N s
182 0.233882 13 O s 197 0.231134 14 O s
186 0.195660 13 O s 201 0.188794 14 O s
166 -0.163527 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009146D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469225 11 O s 152 0.437363 11 O s
151 -0.201077 11 O s 62 0.158982 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743987D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316428 9 O s 137 -0.314597 10 O s
126 0.300691 9 O s 141 -0.297575 10 O s
108 -0.217658 8 N px 110 -0.217563 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719310D-01
MO Center= -8.5D-01, 2.8D+00, 9.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314158 13 O s 197 -0.314150 14 O s
201 -0.309818 14 O s 186 0.307630 13 O s
168 -0.266016 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356984D-01
MO Center= 2.9D-01, 2.2D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202634 7 C s 32 0.201249 3 C s
17 0.194098 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659248D-01
MO Center= 7.0D-02, 2.3D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226361 3 C s 92 -0.222466 7 C s
109 -0.168292 8 N py 169 -0.169067 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391849D-01
MO Center= 5.4D-01, -1.9D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225373 5 C s 17 -0.195106 2 C s
77 0.160461 6 C s 47 0.158653 4 C s
66 0.156014 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863439D-01
MO Center= -7.9D-01, -5.2D-02, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206370 1 C s 6 0.201222 1 C s
111 -0.166421 8 N s 109 -0.164975 8 N py
171 -0.164654 12 N s 17 0.163082 2 C s
169 0.158544 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543687D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240929 4 C s 51 0.216687 4 C s
77 -0.215453 6 C s 64 0.208667 5 C py
81 -0.183331 6 C s 171 -0.179257 12 N s
33 0.150968 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273325D-01
MO Center= -5.6D-01, -1.5D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247935 1 C s 2 0.230971 1 C s
18 -0.195214 2 C px 94 -0.173225 7 C py
34 0.156349 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776282D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267630 11 O px 93 0.188016 7 C px
154 0.181117 11 O py 81 0.168609 6 C s
62 -0.158888 5 C s 6 0.157160 1 C s
221 0.152822 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432011D-01
MO Center= -2.5D-01, 7.4D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318087 12 N s 186 -0.268060 13 O s
201 -0.261833 14 O s 167 0.204387 12 N s
111 -0.185117 8 N s 19 -0.183415 2 C py
141 0.176098 10 O s 197 -0.162799 14 O s
182 -0.160302 13 O s 32 -0.157881 3 C s
Vector 28 Occ=2.000000D+00 E=-5.229584D-01
MO Center= 2.9D-01, -6.4D-01, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.260627 10 O s 111 0.244790 8 N s
126 -0.236783 9 O s 186 -0.185832 13 O s
63 -0.178292 5 C px 153 0.160884 11 O px
49 -0.158110 4 C py 107 0.156019 8 N s
Vector 29 Occ=2.000000D+00 E=-5.023118D-01
MO Center= -8.0D-02, -2.6D-01, -9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.217866 8 N px 170 -0.178763 12 N pz
33 -0.175477 3 C px 110 -0.167406 8 N pz
125 -0.165845 9 O pz 48 0.164344 4 C px
64 0.160475 5 C py 126 0.157344 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888889D-01
MO Center= -2.9D-01, 2.9D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244724 12 N py 110 0.231964 8 N pz
201 0.199562 14 O s 108 -0.185252 8 N px
170 -0.174902 12 N pz 200 -0.156644 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.833477D-01
MO Center= -1.9D-01, 1.8D+00, -2.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.329059 12 N pz 201 0.217034 14 O s
198 0.189064 14 O px 48 0.183884 4 C px
174 0.178247 12 N pz 185 0.170131 13 O pz
169 -0.155256 12 N py 33 -0.153912 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756097D-01
MO Center= -3.7D-01, 5.6D-03, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.221016 12 N pz 126 0.215583 9 O s
109 0.212842 8 N py 19 0.179845 2 C py
123 -0.176875 9 O px 94 -0.171718 7 C py
186 -0.165712 13 O s 49 -0.159611 4 C py
110 0.155063 8 N pz 183 0.155535 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677265D-01
MO Center= 5.6D-02, -1.5D+00, 4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316218 10 O s 110 -0.268637 8 N pz
139 -0.214963 10 O py 126 -0.193188 9 O s
123 0.181580 9 O px 137 0.158100 10 O s
138 0.154696 10 O px 109 0.152298 8 N py
79 0.151139 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646039D-01
MO Center= 3.4D-02, -5.9D-01, -1.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193468 9 O s 168 0.186476 12 N px
108 0.185541 8 N px 186 0.185404 13 O s
141 -0.180649 10 O s 78 -0.168442 6 C px
81 -0.163321 6 C s 183 -0.161704 13 O px
219 -0.153548 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498531D-01
MO Center= -3.9D-01, 1.6D+00, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256257 12 N px 201 -0.236851 14 O s
186 0.227787 13 O s 199 -0.227833 14 O py
183 -0.220293 13 O px 21 0.164773 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375408D-01
MO Center= 1.3D-01, -1.1D+00, -8.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.242374 8 N px 78 0.226214 6 C px
93 -0.213824 7 C px 125 -0.193234 9 O pz
153 0.187811 11 O px 140 -0.164835 10 O pz
19 -0.163815 2 C py 64 -0.155478 5 C py
63 -0.153800 5 C px
Vector 37 Occ=2.000000D+00 E=-4.026143D-01
MO Center= 7.5D-01, 5.3D-02, -7.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260153 5 C pz 155 0.259897 11 O pz
5 0.184383 1 C pz 20 0.170152 2 C pz
159 0.168361 11 O pz 80 0.159084 6 C pz
50 0.155439 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.923080D-01
MO Center= 9.9D-01, -1.2D-01, -4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237688 6 C py 154 -0.211026 11 O py
4 0.191662 1 C py 49 0.185354 4 C py
64 -0.160920 5 C py 219 -0.161242 19 H s
153 0.158476 11 O px 217 0.157575 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819500D-01
MO Center= -3.6D-01, 9.6D-02, 5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333135 1 C pz 155 -0.277421 11 O pz
65 -0.212519 5 C pz 159 -0.186929 11 O pz
213 0.174973 16 H s 9 0.167333 1 C pz
20 0.151572 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672423D-01
MO Center= -4.3D-01, 1.3D-03, 9.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345197 2 C px 3 0.323758 1 C px
78 -0.201275 6 C px 7 0.184268 1 C px
93 0.170723 7 C px 51 0.156921 4 C s
49 -0.151645 4 C py
Vector 41 Occ=2.000000D+00 E=-3.530065D-01
MO Center= -1.2D+00, -1.2D-01, -9.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.353314 1 C py 215 -0.223844 17 H s
216 -0.185618 17 H s 33 0.184303 3 C px
8 0.171134 1 C py 48 -0.154860 4 C px
154 0.151396 11 O py 211 0.151479 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523900D-01
MO Center= 1.9D+00, -2.9D-02, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.334358 11 O py 64 -0.218960 5 C py
153 -0.219367 11 O px 79 0.204214 6 C py
158 0.205206 11 O py 49 0.194312 4 C py
156 -0.191688 11 O s 51 -0.186673 4 C s
157 -0.166846 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226416D-01
MO Center= 5.1D-01, -3.4D-02, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349038 11 O pz 159 0.252908 11 O pz
95 -0.224290 7 C pz 35 -0.211577 3 C pz
5 0.199617 1 C pz 20 -0.170642 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850448D-01
MO Center= -3.0D-01, 4.5D-01, 3.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.274904 13 O pz 95 0.218534 7 C pz
35 -0.214120 3 C pz 200 -0.202604 14 O pz
50 -0.196634 4 C pz 189 0.191173 13 O pz
80 0.186815 6 C pz 123 0.174891 9 O px
183 0.166539 13 O px
Vector 45 Occ=2.000000D+00 E=-2.836686D-01
MO Center= -4.8D-01, -1.9D+00, -7.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361042 10 O px 125 0.309285 9 O pz
140 -0.260237 10 O pz 142 0.244262 10 O px
129 0.219614 9 O pz 123 -0.209319 9 O px
144 -0.183050 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802720D-01
MO Center= -6.7D-01, 1.4D+00, -3.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.356882 14 O pz 185 0.326662 13 O pz
204 -0.249410 14 O pz 198 -0.234435 14 O px
189 0.228925 13 O pz 123 -0.186306 9 O px
140 -0.175397 10 O pz 202 -0.157817 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700881D-01
MO Center= -8.0D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.322164 9 O py 184 -0.298151 13 O py
199 -0.258730 14 O py 139 0.229635 10 O py
128 0.225250 9 O py 188 -0.206635 13 O py
203 -0.182068 14 O py 36 -0.167097 3 C s
143 0.165328 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600561D-01
MO Center= -6.3D-01, -1.9D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294145 9 O py 139 0.285868 10 O py
199 0.273276 14 O py 128 0.209743 9 O py
184 0.207637 13 O py 143 0.205500 10 O py
198 -0.203455 14 O px 203 0.194305 14 O py
94 0.180114 7 C py 34 0.168405 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448572D-01
MO Center= -8.8D-01, 1.6D+00, 8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.439746 13 O py 198 0.333722 14 O px
188 0.298086 13 O py 202 0.231784 14 O px
124 0.206000 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435242D-01
MO Center= -3.3D-01, -1.4D+00, -5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.318236 9 O py 138 -0.255877 10 O px
139 -0.221337 10 O py 128 0.215795 9 O py
140 -0.211073 10 O pz 80 0.201208 6 C pz
184 -0.190016 13 O py 142 -0.175792 10 O px
125 -0.161717 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.303458D-01
MO Center= 9.7D-01, -3.3D-02, -5.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338571 11 O pz 20 0.294874 2 C pz
159 0.267335 11 O pz 65 -0.242707 5 C pz
50 -0.225693 4 C pz 24 0.206772 2 C pz
80 -0.185281 6 C pz 54 -0.177354 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.304791D-01
MO Center= -1.9D-01, 7.9D-01, 6.3D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.317733 12 N pz 185 -0.269672 13 O pz
200 -0.253218 14 O pz 54 -0.241208 4 C pz
80 0.240796 6 C pz 84 0.239192 6 C pz
174 0.238437 12 N pz 50 -0.228093 4 C pz
189 -0.222970 13 O pz 204 -0.214056 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217457D-01
MO Center= -6.8D-01, -1.1D+00, -7.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303169 8 N pz 108 -0.263202 8 N px
114 0.255376 8 N pz 140 -0.239986 10 O pz
125 -0.233753 9 O pz 170 0.228325 12 N pz
20 -0.223530 2 C pz 24 -0.211407 2 C pz
123 0.204454 9 O px 144 -0.197256 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.590874D-02
MO Center= 3.2D-01, -4.2D-01, -6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418860 7 C pz 95 0.395677 7 C pz
54 0.360281 4 C pz 50 0.282979 4 C pz
24 -0.219635 2 C pz 65 -0.209112 5 C pz
69 -0.206726 5 C pz 20 -0.195129 2 C pz
39 -0.195733 3 C pz 110 -0.193431 8 N pz
Vector 55 Occ=0.000000D+00 E=-5.135277D-02
MO Center= 4.6D-01, 6.0D-01, 5.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.366933 5 C pz 39 0.358612 3 C pz
65 -0.358068 5 C pz 35 0.336033 3 C pz
84 0.323624 6 C pz 24 -0.289269 2 C pz
170 -0.277317 12 N pz 20 -0.274925 2 C pz
80 0.249724 6 C pz 174 -0.213120 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.323318D-03
MO Center= 3.5D+00, 1.1D+00, -7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285548 20 H s 156 -0.958315 11 O s
53 -0.576501 4 C py 218 0.490159 18 H s
158 -0.434861 11 O py 66 -0.353561 5 C s
154 -0.305594 11 O py 67 0.288095 5 C px
68 -0.249899 5 C py 38 0.187254 3 C py
Vector 57 Occ=0.000000D+00 E= 2.895196D-02
MO Center= 4.1D-01, 1.7D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.811416 8 N s 171 0.790848 12 N s
96 -0.634903 7 C s 218 0.636219 18 H s
220 0.606541 19 H s 66 -0.561089 5 C s
36 -0.533981 3 C s 6 0.529823 1 C s
156 0.323331 11 O s 51 -0.318770 4 C s
Vector 58 Occ=0.000000D+00 E= 6.892461D-02
MO Center= 4.9D-01, 8.6D-02, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578672 16 H s 69 0.452360 5 C pz
54 -0.431342 4 C pz 84 -0.427034 6 C pz
39 0.356621 3 C pz 65 0.356663 5 C pz
99 0.333120 7 C pz 9 -0.324317 1 C pz
218 0.304917 18 H s 80 -0.285249 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.339429D-02
MO Center= 7.9D-02, 3.5D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.962092 18 H s 212 0.856815 15 H s
6 -0.794036 1 C s 111 -0.693421 8 N s
171 0.551533 12 N s 220 -0.544287 19 H s
53 -0.503916 4 C py 51 -0.484686 4 C s
81 0.383708 6 C s 8 -0.369403 1 C py
Vector 60 Occ=0.000000D+00 E= 9.387360D-02
MO Center= 3.0D-01, -4.7D-01, -2.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.334680 19 H s 6 -1.048151 1 C s
83 0.756299 6 C py 171 -0.703758 12 N s
38 0.643935 3 C py 216 0.574240 17 H s
218 0.560529 18 H s 82 -0.535706 6 C px
214 0.510633 16 H s 212 0.461040 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048431D-01
MO Center= -1.3D+00, 1.9D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.583416 1 C s 212 -1.112527 15 H s
214 -1.003293 16 H s 111 -0.863388 8 N s
218 0.773266 18 H s 8 0.470102 1 C py
21 -0.407042 2 C s 7 -0.404609 1 C px
171 -0.386517 12 N s 53 -0.381299 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390790D-01
MO Center= -1.7D+00, -3.0D-01, -8.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.581869 17 H s 6 -0.936096 1 C s
96 0.910815 7 C s 8 0.893595 1 C py
171 0.885808 12 N s 36 -0.761610 3 C s
51 0.469233 4 C s 212 -0.434879 15 H s
220 -0.424901 19 H s 82 0.389235 6 C px
Vector 63 Occ=0.000000D+00 E= 1.472868D-01
MO Center= -1.3D+00, 3.9D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.176611 16 H s 212 -1.145650 15 H s
9 -1.049889 1 C pz 51 -0.828917 4 C s
218 0.710437 18 H s 220 -0.567805 19 H s
81 0.554705 6 C s 96 -0.478700 7 C s
111 0.411756 8 N s 171 -0.387726 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488689D-01
MO Center= -8.7D-02, -5.4D-01, 8.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.135498 8 N s 220 -1.119552 19 H s
81 0.923312 6 C s 214 -0.899478 16 H s
51 -0.813135 4 C s 83 -0.734436 6 C py
218 0.712215 18 H s 9 0.682827 1 C pz
171 -0.654712 12 N s 98 0.647095 7 C py
Vector 65 Occ=0.000000D+00 E= 1.679324D-01
MO Center= 8.4D-01, 4.5D-01, 5.1D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.373803 2 C px 67 1.236116 5 C px
7 1.031318 1 C px 218 0.944354 18 H s
6 0.928591 1 C s 53 -0.774362 4 C py
38 0.755777 3 C py 83 0.756883 6 C py
98 -0.729291 7 C py 222 -0.598821 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692500D-01
MO Center= -4.3D-02, 6.5D-02, -9.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.896525 2 C s 66 1.755098 5 C s
36 -0.942694 3 C s 7 -0.873950 1 C px
96 -0.870419 7 C s 81 -0.731170 6 C s
82 -0.671946 6 C px 6 -0.581708 1 C s
52 -0.582843 4 C px 171 0.577175 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026847D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066141 8 N py 82 0.929565 6 C px
98 0.874062 7 C py 6 -0.857036 1 C s
111 -0.758494 8 N s 141 0.747773 10 O s
97 0.718899 7 C px 126 0.685637 9 O s
68 0.657855 5 C py 22 -0.648242 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119312D-01
MO Center= -9.0D-01, 1.7D+00, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.957256 12 N s 173 0.917821 12 N py
186 -0.818686 13 O s 36 0.755935 3 C s
81 0.731981 6 C s 37 -0.677610 3 C px
201 -0.658528 14 O s 6 0.631029 1 C s
66 -0.624500 5 C s 51 0.572667 4 C s
Vector 69 Occ=0.000000D+00 E= 2.319862D-01
MO Center= 2.0D-01, 2.0D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966157 5 C s 22 1.623480 2 C px
36 -1.589928 3 C s 6 1.548381 1 C s
7 1.258241 1 C px 83 -1.253975 6 C py
52 -1.216682 4 C px 37 -1.174496 3 C px
21 -1.049452 2 C s 67 -0.913030 5 C px
Vector 70 Occ=0.000000D+00 E= 2.408390D-01
MO Center= 2.3D-01, -4.1D-01, -2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.920571 7 C s 82 1.368883 6 C px
36 -1.057466 3 C s 97 1.011143 7 C px
81 -0.899665 6 C s 53 -0.798709 4 C py
218 0.792020 18 H s 51 0.749491 4 C s
66 -0.733852 5 C s 52 -0.723161 4 C px
Vector 71 Occ=0.000000D+00 E= 2.614075D-01
MO Center= 1.5D-01, 7.4D-01, -2.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.586714 5 C s 96 -1.396114 7 C s
82 -0.946929 6 C px 38 -0.757242 3 C py
201 0.739965 14 O s 156 -0.667996 11 O s
172 -0.645262 12 N px 22 -0.630049 2 C px
98 0.618328 7 C py 173 -0.612460 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741484D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.856804 3 C s 52 1.085311 4 C px
96 -0.862917 7 C s 114 0.862877 8 N pz
126 0.860867 9 O s 23 -0.834223 2 C py
112 0.774632 8 N px 66 -0.745669 5 C s
141 -0.711067 10 O s 81 -0.648238 6 C s
Vector 73 Occ=0.000000D+00 E= 3.403184D-01
MO Center= 6.2D-01, -3.9D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633897 6 C s 97 -1.728237 7 C px
51 -1.569264 4 C s 23 1.547084 2 C py
68 1.476879 5 C py 36 -1.216577 3 C s
37 1.050848 3 C px 83 0.821861 6 C py
113 -0.760688 8 N py 141 -0.733895 10 O s
Vector 74 Occ=0.000000D+00 E= 3.717910D-01
MO Center= 3.1D-03, -5.6D-02, -4.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.952894 4 C s 22 3.021992 2 C px
81 3.005363 6 C s 96 -2.936671 7 C s
66 -2.921912 5 C s 67 2.867966 5 C px
37 -2.680292 3 C px 36 -2.666653 3 C s
83 2.483264 6 C py 98 -2.431370 7 C py
Vector 75 Occ=0.000000D+00 E= 3.819525D-01
MO Center= -2.2D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.578984 2 C s 38 2.991812 3 C py
22 2.627322 2 C px 66 -1.983584 5 C s
37 1.892839 3 C px 98 -1.807257 7 C py
52 1.651966 4 C px 23 1.635667 2 C py
53 -1.432870 4 C py 172 -1.393662 12 N px
Vector 76 Occ=0.000000D+00 E= 3.872328D-01
MO Center= 5.5D-01, 1.4D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.034440 7 C px 82 -2.900547 6 C px
23 2.882664 2 C py 68 -2.411408 5 C py
52 2.003556 4 C px 53 -1.708220 4 C py
37 1.597809 3 C px 98 1.444412 7 C py
38 1.185673 3 C py 83 -1.186022 6 C py
Vector 77 Occ=0.000000D+00 E= 4.373950D-01
MO Center= 3.2D-01, -5.8D-02, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425623 2 C pz 95 0.427246 7 C pz
23 -0.415947 2 C py 50 0.417139 4 C pz
37 -0.409885 3 C px 80 0.379899 6 C pz
35 0.367951 3 C pz 99 -0.366439 7 C pz
65 0.334928 5 C pz 97 0.328582 7 C px
Vector 78 Occ=0.000000D+00 E= 4.475170D-01
MO Center= -7.6D-01, 2.7D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.250224 7 C s 36 1.201345 3 C s
38 1.056409 3 C py 173 0.970561 12 N py
37 -0.880703 3 C px 113 0.869909 8 N py
97 0.802353 7 C px 98 0.805785 7 C py
8 0.597579 1 C py 23 -0.551589 2 C py
Vector 79 Occ=0.000000D+00 E= 4.489919D-01
MO Center= 3.0D-01, -5.7D-02, -2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.158590 2 C s 98 -0.783060 7 C py
96 0.778839 7 C s 22 0.724007 2 C px
66 0.578315 5 C s 113 -0.556839 8 N py
36 0.522722 3 C s 38 0.522954 3 C py
92 -0.524885 7 C s 32 -0.461319 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753378D-01
MO Center= 8.8D-01, -3.2D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.304905 5 C px 81 1.544357 6 C s
51 1.507038 4 C s 36 -1.391045 3 C s
156 -1.138436 11 O s 96 -1.080665 7 C s
53 -0.974023 4 C py 83 0.922439 6 C py
82 -0.843058 6 C px 21 0.613456 2 C s
Vector 81 Occ=0.000000D+00 E= 4.848239D-01
MO Center= -2.5D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.952438 5 C px 9 0.845809 1 C pz
96 -0.728719 7 C s 53 -0.648333 4 C py
51 0.643175 4 C s 38 0.600354 3 C py
81 0.581430 6 C s 82 -0.457574 6 C px
98 0.455357 7 C py 156 -0.446993 11 O s
Vector 82 Occ=0.000000D+00 E= 4.958284D-01
MO Center= 2.2D-01, -1.3D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857123 7 C py 52 0.630429 4 C px
21 -0.530370 2 C s 96 0.511130 7 C s
7 0.496739 1 C px 38 -0.498978 3 C py
37 0.456877 3 C px 113 0.438564 8 N py
36 0.434291 3 C s 82 0.420881 6 C px
Vector 83 Occ=0.000000D+00 E= 5.110805D-01
MO Center= 5.4D-01, -1.4D-02, 2.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.617313 6 C pz 80 0.562501 6 C pz
51 -0.474747 4 C s 54 0.421268 4 C pz
52 0.391534 4 C px 81 -0.377222 6 C s
35 -0.374397 3 C pz 50 -0.370178 4 C pz
82 0.354334 6 C px 173 -0.342391 12 N py
center of mass
--------------
x = 0.03104324 y = -0.00931577 z = -0.06168366
moments of inertia (a.u.)
------------------
3188.007512102224 29.138498193645 7.661141541008
29.138498193645 1914.162797006888 -81.075212113522
7.661141541008 -81.075212113522 4909.058849519773
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222324 -0.715502 -0.715502 2.653328
1 0 1 0 0.480542 0.312976 0.312976 -0.145411
1 0 0 1 0.030472 3.050846 3.050846 -6.071220
2 2 0 0 -52.202064 -519.074874 -519.074874 985.947685
2 1 1 0 4.645616 6.120239 6.120239 -7.594861
2 1 0 1 -0.665187 2.538703 2.538703 -5.742593
2 0 2 0 -71.544313 -819.318819 -819.318819 1567.093325
2 0 1 1 0.124229 -20.182112 -20.182112 40.488453
2 0 0 2 -58.709006 -55.088284 -55.088284 51.467562
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341556 -0.138603 0.100154 0.000006 -0.000185 0.000036
2 C -1.492725 -0.044261 -0.027906 -0.000022 -0.000135 0.000018
3 C -0.074942 2.227873 0.016954 -0.000040 0.000272 0.000027
4 C 2.568784 2.334329 -0.063665 -0.000002 -0.000010 0.000040
5 C 3.974731 0.094522 -0.100188 0.000020 -0.000010 -0.000092
6 C 2.685037 -2.220153 -0.097754 0.000088 0.000040 -0.000062
7 C 0.045453 -2.235899 -0.124408 0.000017 0.000119 0.000059
8 N -1.071218 -4.814905 -0.269979 -0.000065 -0.000107 0.000018
9 O -2.851882 -5.158209 -1.752357 -0.000002 0.000010 -0.000006
10 O -0.073067 -6.467650 1.053576 0.000033 0.000006 -0.000005
11 O 6.547845 0.026620 -0.134351 -0.000015 0.000006 0.000094
12 N -1.332501 4.738401 0.142544 0.000134 -0.000103 -0.000051
13 O -3.502743 4.852464 1.015137 -0.000043 -0.000027 0.000019
14 O -0.101954 6.586333 -0.616172 -0.000036 -0.000011 0.000005
15 H -5.196423 1.158664 -1.285422 -0.000006 0.000074 0.000014
16 H -5.001053 0.500084 1.968410 -0.000002 0.000097 -0.000018
17 H -5.040621 -2.050076 -0.276894 0.000001 0.000018 -0.000070
18 H 3.468637 4.194366 -0.095588 -0.000014 -0.000002 0.000019
19 H 3.727966 -4.000207 -0.091972 -0.000044 -0.000046 0.000016
20 H 7.186568 1.763970 -0.143501 -0.000007 -0.000005 -0.000060
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -754.98372833 -1.5D-06 0.00015 0.00003 0.00398 0.01374 327.0
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 1.50988 0.00000
2 Stretch 1 15 1.10159 0.00004
3 Stretch 1 16 1.10156 0.00001
4 Stretch 1 17 1.09536 -0.00000
5 Stretch 2 3 1.41744 0.00008
6 Stretch 2 7 1.41782 -0.00003
7 Stretch 3 4 1.40078 -0.00000
8 Stretch 3 12 1.48735 -0.00015
9 Stretch 4 5 1.39955 0.00004
10 Stretch 4 18 1.09355 -0.00001
11 Stretch 5 6 1.40217 0.00001
12 Stretch 5 11 1.36223 -0.00002
13 Stretch 6 7 1.39690 0.00003
14 Stretch 6 19 1.09174 0.00002
15 Stretch 7 8 1.48918 0.00010
16 Stretch 8 9 1.23946 0.00000
17 Stretch 8 10 1.23873 0.00001
18 Stretch 11 20 0.97954 -0.00001
19 Stretch 12 13 1.23927 0.00004
20 Stretch 12 14 1.24157 -0.00003
21 Bend 1 2 3 123.76444 -0.00004
22 Bend 1 2 7 123.21461 0.00004
23 Bend 2 1 15 111.07190 -0.00002
24 Bend 2 1 16 110.27086 -0.00000
25 Bend 2 1 17 111.07304 0.00002
26 Bend 2 3 4 124.21062 -0.00002
27 Bend 2 3 12 121.43979 -0.00003
28 Bend 2 7 6 124.66779 0.00001
29 Bend 2 7 8 121.58086 0.00000
30 Bend 3 2 7 112.99205 0.00000
31 Bend 3 4 5 119.82039 -0.00000
32 Bend 3 4 18 118.13548 -0.00000
33 Bend 3 12 13 118.34519 -0.00003
34 Bend 3 12 14 117.02606 0.00003
35 Bend 4 3 12 114.34877 0.00005
36 Bend 4 5 6 118.75354 0.00000
37 Bend 4 5 11 123.63412 -0.00000
38 Bend 5 4 18 122.04413 0.00001
39 Bend 5 6 7 119.46525 0.00000
40 Bend 5 6 19 120.50834 0.00003
41 Bend 5 11 20 108.67596 -0.00000
42 Bend 6 5 11 117.61226 -0.00000
43 Bend 6 7 8 113.75131 -0.00001
44 Bend 7 6 19 120.02421 -0.00004
45 Bend 7 8 9 117.95197 -0.00000
46 Bend 7 8 10 116.65378 -0.00001
47 Bend 9 8 10 125.34699 0.00001
48 Bend 13 12 14 124.62290 0.00000
49 Bend 15 1 16 106.02531 -0.00003
50 Bend 15 1 17 108.39342 0.00000
51 Bend 16 1 17 109.86580 0.00003
52 Torsion 1 2 3 4 179.02593 0.00001
53 Torsion 1 2 3 12 -1.32286 0.00001
54 Torsion 1 2 7 6 -176.14360 -0.00002
55 Torsion 1 2 7 8 3.93632 -0.00001
56 Torsion 2 3 4 5 -2.43665 0.00001
57 Torsion 2 3 4 18 177.58096 0.00000
58 Torsion 2 3 12 13 23.11594 0.00000
59 Torsion 2 3 12 14 -157.72278 0.00001
60 Torsion 2 7 6 5 -3.29794 0.00001
61 Torsion 2 7 6 19 177.23824 0.00000
62 Torsion 2 7 8 9 44.22727 -0.00000
63 Torsion 2 7 8 10 -138.13797 -0.00001
64 Torsion 3 2 1 15 49.87493 -0.00003
65 Torsion 3 2 1 16 -67.36281 0.00002
66 Torsion 3 2 1 17 170.59581 -0.00003
67 Torsion 3 2 7 6 1.96565 -0.00001
68 Torsion 3 2 7 8 -177.95443 -0.00001
69 Torsion 3 4 5 6 1.06386 -0.00001
70 Torsion 3 4 5 11 -178.82883 0.00000
71 Torsion 4 3 2 7 0.92873 0.00001
72 Torsion 4 3 12 13 -157.20067 -0.00000
73 Torsion 4 3 12 14 21.96061 0.00000
74 Torsion 4 5 6 7 1.62566 0.00000
75 Torsion 4 5 6 19 -178.91318 0.00001
76 Torsion 4 5 11 20 -0.48647 -0.00003
77 Torsion 5 4 3 12 177.88999 0.00001
78 Torsion 5 6 7 8 176.62767 0.00000
79 Torsion 6 5 4 18 -178.95446 -0.00001
80 Torsion 6 5 11 20 179.61970 -0.00002
81 Torsion 6 7 8 9 -135.70092 0.00000
82 Torsion 6 7 8 10 41.93384 -0.00001
83 Torsion 7 2 1 15 -132.21885 -0.00002
84 Torsion 7 2 1 16 110.54341 0.00003
85 Torsion 7 2 1 17 -11.49797 -0.00002
86 Torsion 7 2 3 12 -179.42006 0.00000
87 Torsion 7 6 5 11 -178.47517 -0.00001
88 Torsion 8 7 6 19 -2.83614 -0.00000
89 Torsion 11 5 4 18 1.15285 0.00000
90 Torsion 11 5 6 19 0.98599 0.00000
91 Torsion 12 3 4 18 -2.09240 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 317.6
Time prior to 1st pass: 317.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9836816338 -1.64D+03 1.01D-04 1.79D-04 318.5
d= 0,ls=0.0,diis 2 -754.9837286100 -4.70D-05 1.17D-05 4.05D-06 319.5
d= 0,ls=0.0,diis 3 -754.9837287827 -1.73D-07 8.79D-06 2.83D-06 320.4
Total DFT energy = -754.983728782739
One electron energy = -2792.009068746271
Coulomb energy = 1245.648002406687
Exchange-Corr. energy = -95.869302050295
Nuclear repulsion energy = 887.246639607139
Numeric. integr. density = 102.000016327014
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912360D+00
MO Center= -2.3D+00, -7.4D-02, 5.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136161D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351072 8 N s 111 0.243391 8 N s
122 0.232251 9 O s 137 0.233160 10 O s
126 0.194043 9 O s 141 0.189986 10 O s
106 -0.163754 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134420D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351232 12 N s 171 0.239864 12 N s
182 0.233968 13 O s 197 0.231134 14 O s
186 0.195766 13 O s 201 0.188759 14 O s
166 -0.163506 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009102D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469237 11 O s 152 0.437354 11 O s
151 -0.201075 11 O s 62 0.158980 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743800D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316443 9 O s 137 -0.314566 10 O s
126 0.300676 9 O s 141 -0.297553 10 O s
108 -0.217816 8 N px 110 -0.217338 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719132D-01
MO Center= -8.5D-01, 2.8D+00, 9.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314122 13 O s 197 -0.314177 14 O s
201 -0.310094 14 O s 186 0.307780 13 O s
168 -0.266735 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357059D-01
MO Center= 2.9D-01, 7.3D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202763 7 C s 32 0.201105 3 C s
17 0.194137 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658980D-01
MO Center= 7.0D-02, 2.2D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226389 3 C s 92 -0.222451 7 C s
109 -0.168409 8 N py 169 -0.168928 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391822D-01
MO Center= 5.4D-01, -1.9D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225371 5 C s 17 -0.195172 2 C s
77 0.160661 6 C s 47 0.158444 4 C s
66 0.155991 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863309D-01
MO Center= -7.8D-01, -5.2D-02, -7.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206349 1 C s 6 0.201177 1 C s
111 -0.166448 8 N s 109 -0.164991 8 N py
171 -0.164672 12 N s 17 0.163010 2 C s
169 0.158596 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543373D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240951 4 C s 51 0.216779 4 C s
77 -0.215417 6 C s 64 0.208682 5 C py
81 -0.183314 6 C s 171 -0.179476 12 N s
33 0.150907 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273398D-01
MO Center= -5.6D-01, -1.5D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247943 1 C s 2 0.231035 1 C s
18 -0.195251 2 C px 94 -0.173180 7 C py
34 0.156435 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776053D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267633 11 O px 93 0.188052 7 C px
154 0.181163 11 O py 81 0.168580 6 C s
62 -0.158951 5 C s 6 0.157059 1 C s
221 0.152838 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432210D-01
MO Center= -2.5D-01, 7.5D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318137 12 N s 186 -0.268212 13 O s
201 -0.261885 14 O s 167 0.204430 12 N s
111 -0.184956 8 N s 19 -0.183421 2 C py
141 0.176011 10 O s 197 -0.162845 14 O s
182 -0.160327 13 O s 32 -0.157884 3 C s
Vector 28 Occ=2.000000D+00 E=-5.229165D-01
MO Center= 2.9D-01, -6.5D-01, -5.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261247 10 O s 111 0.245203 8 N s
126 -0.237072 9 O s 186 -0.185864 13 O s
63 -0.178246 5 C px 153 0.160923 11 O px
49 -0.158011 4 C py 107 0.156262 8 N s
109 -0.150284 8 N py
Vector 29 Occ=2.000000D+00 E=-5.022332D-01
MO Center= -7.9D-02, -2.7D-01, -9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.218425 8 N px 170 -0.177751 12 N pz
33 -0.175629 3 C px 110 -0.168941 8 N pz
125 -0.165907 9 O pz 48 0.164552 4 C px
64 0.160633 5 C py 126 0.156504 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888549D-01
MO Center= -2.9D-01, 3.1D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245079 12 N py 110 0.231212 8 N pz
201 0.200403 14 O s 108 -0.184448 8 N px
170 -0.176227 12 N pz 200 -0.156781 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.833870D-01
MO Center= -1.9D-01, 1.8D+00, -5.8D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.331420 12 N pz 201 0.216591 14 O s
198 0.188577 14 O px 48 0.183170 4 C px
174 0.179454 12 N pz 185 0.171253 13 O pz
169 -0.154892 12 N py 33 -0.153603 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756447D-01
MO Center= -3.6D-01, -1.4D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.218521 12 N pz 126 0.215795 9 O s
109 0.214222 8 N py 19 0.180220 2 C py
123 -0.177338 9 O px 94 -0.172325 7 C py
186 -0.164587 13 O s 49 -0.159818 4 C py
110 0.155698 8 N pz 183 0.154069 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677285D-01
MO Center= 5.4D-02, -1.5D+00, 4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316250 10 O s 110 -0.268494 8 N pz
139 -0.215282 10 O py 126 -0.193978 9 O s
123 0.181873 9 O px 137 0.158107 10 O s
138 0.154469 10 O px 109 0.152359 8 N py
79 0.151063 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646057D-01
MO Center= 3.5D-02, -5.8D-01, -1.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193633 9 O s 168 0.186702 12 N px
108 0.185234 8 N px 186 0.185611 13 O s
141 -0.179836 10 O s 78 -0.168547 6 C px
81 -0.163317 6 C s 183 -0.162600 13 O px
219 -0.153700 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498647D-01
MO Center= -3.9D-01, 1.6D+00, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256372 12 N px 201 -0.236836 14 O s
186 0.227878 13 O s 199 -0.228359 14 O py
183 -0.221487 13 O px 21 0.164868 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375525D-01
MO Center= 1.2D-01, -1.1D+00, -8.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.242674 8 N px 78 0.226322 6 C px
93 -0.213886 7 C px 125 -0.193445 9 O pz
153 0.187830 11 O px 140 -0.164756 10 O pz
19 -0.163616 2 C py 64 -0.155337 5 C py
63 -0.153935 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025904D-01
MO Center= 7.5D-01, 5.4D-02, -8.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260195 5 C pz 155 0.259869 11 O pz
5 0.184387 1 C pz 20 0.170195 2 C pz
159 0.168344 11 O pz 80 0.159145 6 C pz
50 0.155457 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922764D-01
MO Center= 9.9D-01, -1.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237522 6 C py 154 -0.211219 11 O py
4 0.191587 1 C py 49 0.185287 4 C py
64 -0.160824 5 C py 219 -0.161184 19 H s
153 0.158533 11 O px 217 0.157515 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819436D-01
MO Center= -3.6D-01, 9.8D-02, 5.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333088 1 C pz 155 -0.277240 11 O pz
65 -0.212452 5 C pz 159 -0.186811 11 O pz
213 0.174264 16 H s 9 0.167318 1 C pz
20 0.151548 2 C pz 211 -0.150298 15 H s
Vector 40 Occ=2.000000D+00 E=-3.672420D-01
MO Center= -4.3D-01, 2.5D-03, 1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345231 2 C px 3 0.323720 1 C px
78 -0.201088 6 C px 7 0.184258 1 C px
93 0.170539 7 C px 51 0.156636 4 C s
49 -0.151783 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529775D-01
MO Center= -1.3D+00, -1.3D-01, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355066 1 C py 215 -0.224819 17 H s
216 -0.186345 17 H s 33 0.183102 3 C px
8 0.172101 1 C py 48 -0.151841 4 C px
211 0.151872 15 H s
Vector 42 Occ=2.000000D+00 E=-3.523874D-01
MO Center= 2.0D+00, -2.5D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.337470 11 O py 153 -0.221441 11 O px
64 -0.219181 5 C py 158 0.207091 11 O py
79 0.203352 6 C py 49 0.193476 4 C py
156 -0.193314 11 O s 51 -0.187301 4 C s
157 -0.168361 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226498D-01
MO Center= 5.1D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349096 11 O pz 159 0.252948 11 O pz
95 -0.224462 7 C pz 35 -0.211422 3 C pz
5 0.199500 1 C pz 20 -0.170744 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850285D-01
MO Center= -3.1D-01, 4.8D-01, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.278879 13 O pz 95 0.217887 7 C pz
35 -0.213553 3 C pz 200 -0.205104 14 O pz
50 -0.196325 4 C pz 189 0.193950 13 O pz
80 0.186290 6 C pz 123 0.172643 9 O px
183 0.165840 13 O px
Vector 45 Occ=2.000000D+00 E=-2.836355D-01
MO Center= -4.9D-01, -2.0D+00, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.360922 10 O px 125 0.310191 9 O pz
140 -0.261558 10 O pz 142 0.244159 10 O px
129 0.220223 9 O pz 123 -0.210268 9 O px
144 -0.183986 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802641D-01
MO Center= -6.5D-01, 1.4D+00, -3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.357132 14 O pz 185 0.324827 13 O pz
204 -0.249554 14 O pz 198 -0.233186 14 O px
189 0.227624 13 O pz 123 -0.186870 9 O px
140 -0.175800 10 O pz 202 -0.156973 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700906D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321222 9 O py 184 -0.297882 13 O py
199 -0.259153 14 O py 139 0.229225 10 O py
128 0.224613 9 O py 188 -0.206432 13 O py
203 -0.182287 14 O py 36 -0.168093 3 C s
143 0.165031 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600701D-01
MO Center= -6.3D-01, -1.9D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294253 9 O py 139 0.286322 10 O py
199 0.273272 14 O py 128 0.209829 9 O py
143 0.205817 10 O py 184 0.206039 13 O py
198 -0.204230 14 O px 203 0.194190 14 O py
94 0.180303 7 C py 34 0.168183 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448289D-01
MO Center= -8.9D-01, 1.7D+00, 8.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.446726 13 O py 198 0.338777 14 O px
188 0.302851 13 O py 202 0.235133 14 O px
124 0.195938 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435534D-01
MO Center= -3.2D-01, -1.5D+00, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.325329 9 O py 138 -0.260144 10 O px
139 -0.223583 10 O py 128 0.220671 9 O py
140 -0.214449 10 O pz 80 0.202986 6 C pz
142 -0.178798 10 O px 184 -0.176211 13 O py
125 -0.163216 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.303589D-01
MO Center= 9.7D-01, -3.6D-02, -5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338595 11 O pz 20 0.294711 2 C pz
159 0.267351 11 O pz 65 -0.242609 5 C pz
50 -0.226157 4 C pz 24 0.206678 2 C pz
80 -0.184777 6 C pz 54 -0.177691 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305033D-01
MO Center= -1.9D-01, 8.0D-01, 4.6D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.318480 12 N pz 185 -0.270420 13 O pz
200 -0.253710 14 O pz 54 -0.241485 4 C pz
80 0.240994 6 C pz 84 0.239393 6 C pz
174 0.238839 12 N pz 50 -0.228247 4 C pz
189 -0.223615 13 O pz 204 -0.214582 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217504D-01
MO Center= -6.8D-01, -1.1D+00, -7.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303533 8 N pz 108 -0.263113 8 N px
114 0.255554 8 N pz 140 -0.240201 10 O pz
125 -0.234142 9 O pz 170 0.228457 12 N pz
20 -0.223665 2 C pz 24 -0.211677 2 C pz
123 0.204522 9 O px 144 -0.197459 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.586037D-02
MO Center= 3.2D-01, -4.3D-01, -6.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418858 7 C pz 95 0.395791 7 C pz
54 0.360172 4 C pz 50 0.282891 4 C pz
24 -0.222750 2 C pz 65 -0.212469 5 C pz
69 -0.210134 5 C pz 20 -0.198001 2 C pz
110 -0.193866 8 N pz 39 -0.192042 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.130190D-02
MO Center= 4.5D-01, 6.0D-01, 6.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.365085 5 C pz 39 0.360430 3 C pz
65 -0.356144 5 C pz 35 0.337627 3 C pz
84 0.325478 6 C pz 24 -0.286708 2 C pz
170 -0.279758 12 N pz 20 -0.272757 2 C pz
80 0.251081 6 C pz 174 -0.215224 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.335803D-03
MO Center= 3.5D+00, 1.1D+00, -7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285342 20 H s 156 -0.958006 11 O s
53 -0.576745 4 C py 218 0.490753 18 H s
158 -0.434824 11 O py 66 -0.354060 5 C s
154 -0.305550 11 O py 67 0.288111 5 C px
68 -0.249846 5 C py 38 0.186710 3 C py
Vector 57 Occ=0.000000D+00 E= 2.892510D-02
MO Center= 4.1D-01, 1.8D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.811153 8 N s 171 0.791292 12 N s
96 -0.634755 7 C s 218 0.634527 18 H s
220 0.605676 19 H s 66 -0.561116 5 C s
36 -0.533119 3 C s 6 0.529724 1 C s
156 0.324574 11 O s 51 -0.317974 4 C s
Vector 58 Occ=0.000000D+00 E= 6.898320D-02
MO Center= 4.8D-01, 8.7D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.577771 16 H s 69 0.452496 5 C pz
54 -0.431726 4 C pz 84 -0.427102 6 C pz
39 0.357111 3 C pz 65 0.356658 5 C pz
99 0.333028 7 C pz 9 -0.325012 1 C pz
218 0.304669 18 H s 80 -0.285272 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.340161D-02
MO Center= 8.0D-02, 3.4D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.957995 18 H s 212 0.853798 15 H s
6 -0.792358 1 C s 111 -0.694134 8 N s
171 0.555198 12 N s 220 -0.550898 19 H s
53 -0.501277 4 C py 51 -0.484905 4 C s
81 0.384538 6 C s 8 -0.369314 1 C py
Vector 60 Occ=0.000000D+00 E= 9.380349D-02
MO Center= 3.0D-01, -4.6D-01, -4.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.332022 19 H s 6 -1.048067 1 C s
83 0.754501 6 C py 171 -0.700856 12 N s
38 0.642611 3 C py 216 0.574028 17 H s
218 0.567410 18 H s 82 -0.536191 6 C px
214 0.507038 16 H s 212 0.464916 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048721D-01
MO Center= -1.3D+00, 1.9D-01, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.585522 1 C s 212 -1.112908 15 H s
214 -1.003565 16 H s 111 -0.864182 8 N s
218 0.772412 18 H s 8 0.469519 1 C py
21 -0.410661 2 C s 7 -0.404846 1 C px
53 -0.381243 4 C py 171 -0.383112 12 N s
Vector 62 Occ=0.000000D+00 E= 1.390664D-01
MO Center= -1.7D+00, -3.1D-01, -7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.588793 17 H s 6 -0.936402 1 C s
96 0.910192 7 C s 8 0.893775 1 C py
171 0.882730 12 N s 36 -0.757326 3 C s
51 0.472737 4 C s 220 -0.429223 19 H s
212 -0.409297 15 H s 82 0.389832 6 C px
Vector 63 Occ=0.000000D+00 E= 1.474220D-01
MO Center= -1.2D+00, 3.6D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.160530 16 H s 212 1.148299 15 H s
9 1.039730 1 C pz 51 0.830232 4 C s
218 -0.713247 18 H s 220 0.591564 19 H s
81 -0.567677 6 C s 96 0.474256 7 C s
111 -0.435951 8 N s 24 -0.382118 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488641D-01
MO Center= -1.2D-01, -5.1D-01, 9.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.124180 8 N s 220 -1.107574 19 H s
81 0.917998 6 C s 214 -0.918827 16 H s
51 -0.807625 4 C s 83 -0.725683 6 C py
218 0.706830 18 H s 9 0.698325 1 C pz
171 -0.658380 12 N s 98 0.641512 7 C py
Vector 65 Occ=0.000000D+00 E= 1.679181D-01
MO Center= 8.5D-01, 4.5D-01, 4.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.372685 2 C px 67 1.236373 5 C px
7 1.027563 1 C px 218 0.946430 18 H s
6 0.926082 1 C s 53 -0.774343 4 C py
38 0.755937 3 C py 83 0.756518 6 C py
98 -0.731184 7 C py 222 -0.599246 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692426D-01
MO Center= -5.1D-02, 6.3D-02, -9.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.899533 2 C s 66 1.752114 5 C s
36 -0.940124 3 C s 7 -0.878715 1 C px
96 -0.870331 7 C s 81 -0.731376 6 C s
82 -0.671620 6 C px 6 -0.586680 1 C s
52 -0.580701 4 C px 171 0.573773 12 N s
Vector 67 Occ=0.000000D+00 E= 2.027019D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066549 8 N py 82 0.929920 6 C px
98 0.873451 7 C py 6 -0.860169 1 C s
111 -0.761083 8 N s 141 0.748758 10 O s
97 0.719641 7 C px 126 0.686752 9 O s
68 0.656483 5 C py 22 -0.649390 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119758D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.960793 12 N s 173 0.918880 12 N py
186 -0.819041 13 O s 36 0.757621 3 C s
81 0.730117 6 C s 37 -0.676196 3 C px
201 -0.660493 14 O s 66 -0.628055 5 C s
6 0.623365 1 C s 51 0.572282 4 C s
Vector 69 Occ=0.000000D+00 E= 2.320490D-01
MO Center= 2.0D-01, 2.0D-01, -1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965885 5 C s 22 1.622569 2 C px
36 -1.587898 3 C s 6 1.547230 1 C s
7 1.256967 1 C px 83 -1.253672 6 C py
52 -1.216328 4 C px 37 -1.175319 3 C px
21 -1.047172 2 C s 67 -0.912078 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407708D-01
MO Center= 2.3D-01, -4.1D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.917944 7 C s 82 1.367284 6 C px
36 -1.054357 3 C s 97 1.011357 7 C px
81 -0.900627 6 C s 53 -0.798950 4 C py
218 0.792859 18 H s 51 0.746986 4 C s
66 -0.730168 5 C s 52 -0.721728 4 C px
Vector 71 Occ=0.000000D+00 E= 2.612955D-01
MO Center= 1.5D-01, 7.3D-01, -2.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.588040 5 C s 96 -1.403023 7 C s
82 -0.949699 6 C px 38 -0.757474 3 C py
201 0.737729 14 O s 156 -0.667790 11 O s
172 -0.646558 12 N px 22 -0.629495 2 C px
98 0.617129 7 C py 173 -0.610980 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741625D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.858893 3 C s 52 1.087687 4 C px
96 -0.861100 7 C s 114 0.861778 8 N pz
126 0.860216 9 O s 23 -0.834423 2 C py
112 0.774396 8 N px 66 -0.747830 5 C s
141 -0.710722 10 O s 81 -0.646752 6 C s
Vector 73 Occ=0.000000D+00 E= 3.403787D-01
MO Center= 6.2D-01, -4.0D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633722 6 C s 97 -1.729957 7 C px
51 -1.570429 4 C s 23 1.548894 2 C py
68 1.475164 5 C py 36 -1.213969 3 C s
37 1.051518 3 C px 83 0.820031 6 C py
113 -0.760727 8 N py 141 -0.733426 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718257D-01
MO Center= 2.6D-03, -5.6D-02, -4.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953309 4 C s 22 3.028122 2 C px
81 3.007666 6 C s 66 -2.928211 5 C s
96 -2.938706 7 C s 67 2.869815 5 C px
36 -2.670940 3 C s 37 -2.676371 3 C px
83 2.484856 6 C py 98 -2.435174 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820098D-01
MO Center= -1.9D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.572435 2 C s 38 2.998589 3 C py
22 2.619978 2 C px 66 -1.978311 5 C s
37 1.914100 3 C px 98 -1.791262 7 C py
52 1.673239 4 C px 23 1.661715 2 C py
53 -1.440430 4 C py 172 -1.399930 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873068D-01
MO Center= 5.4D-01, 1.4D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.028112 7 C px 82 -2.895134 6 C px
23 2.868917 2 C py 68 -2.406079 5 C py
52 1.992728 4 C px 53 -1.696936 4 C py
37 1.585339 3 C px 98 1.457532 7 C py
83 -1.189937 6 C py 38 1.164458 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373871D-01
MO Center= 3.3D-01, -5.7D-02, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425835 2 C pz 95 0.427380 7 C pz
50 0.417522 4 C pz 23 -0.412800 2 C py
37 -0.405674 3 C px 80 0.380320 6 C pz
35 0.368368 3 C pz 99 -0.366676 7 C pz
65 0.335216 5 C pz 97 0.325951 7 C px
Vector 78 Occ=0.000000D+00 E= 4.476199D-01
MO Center= -7.7D-01, 2.7D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.249441 7 C s 36 1.202886 3 C s
38 1.058215 3 C py 173 0.971178 12 N py
37 -0.879859 3 C px 113 0.873459 8 N py
98 0.810954 7 C py 97 0.803170 7 C px
8 0.595870 1 C py 23 -0.549620 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490031D-01
MO Center= 3.0D-01, -5.3D-02, -2.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.160550 2 C s 98 -0.783571 7 C py
96 0.776510 7 C s 22 0.725354 2 C px
66 0.577739 5 C s 113 -0.555481 8 N py
36 0.523941 3 C s 38 0.524418 3 C py
92 -0.524425 7 C s 32 -0.461990 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753513D-01
MO Center= 8.8D-01, -3.5D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.306971 5 C px 81 1.545675 6 C s
51 1.509784 4 C s 36 -1.389771 3 C s
156 -1.139208 11 O s 96 -1.085011 7 C s
53 -0.976362 4 C py 83 0.921629 6 C py
82 -0.844944 6 C px 21 0.613334 2 C s
Vector 81 Occ=0.000000D+00 E= 4.847682D-01
MO Center= -2.5D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.947885 5 C px 9 0.846396 1 C pz
96 -0.724542 7 C s 53 -0.645056 4 C py
51 0.639572 4 C s 38 0.594860 3 C py
81 0.577454 6 C s 82 -0.453620 6 C px
98 0.453877 7 C py 5 -0.443497 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.958837D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857654 7 C py 52 0.630642 4 C px
21 -0.531893 2 C s 96 0.512460 7 C s
38 -0.502692 3 C py 7 0.496231 1 C px
37 0.459484 3 C px 113 0.438182 8 N py
36 0.433040 3 C s 66 0.420722 5 C s
Vector 83 Occ=0.000000D+00 E= 5.110880D-01
MO Center= 5.4D-01, -1.8D-02, 3.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.617771 6 C pz 80 0.562918 6 C pz
51 -0.471537 4 C s 54 0.421630 4 C pz
52 0.393438 4 C px 35 -0.374748 3 C pz
81 -0.375864 6 C s 50 -0.370720 4 C pz
82 0.349283 6 C px 173 -0.339393 12 N py
center of mass
--------------
x = 0.03110070 y = -0.00900949 z = -0.06211011
moments of inertia (a.u.)
------------------
3187.943343996370 28.874818567028 7.410284056062
28.874818567028 1914.019277813768 -81.851624961033
7.410284056062 -81.851624961033 4910.087919978097
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.220319 -0.719192 -0.719192 2.658703
1 0 1 0 0.480507 0.298761 0.298761 -0.117015
1 0 0 1 0.029892 3.070468 3.070468 -6.111043
2 2 0 0 -52.205844 -519.196327 -519.196327 986.186809
2 1 1 0 4.648946 6.050789 6.050789 -7.452633
2 1 0 1 -0.666384 2.481781 2.481781 -5.629947
2 0 2 0 -71.572708 -819.470615 -819.470615 1567.368523
2 0 1 1 0.131413 -20.374824 -20.374824 40.881062
2 0 0 2 -58.692885 -54.928398 -54.928398 51.163911
Line search:
step= 1.00 grad=-1.1D-06 hess= 6.4D-07 energy= -754.983729 mode=accept
new step= 1.00 predicted energy= -754.983729
--------
Step 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29747477 -0.07381781 0.05404807
2 C 6.0000 -0.78996294 -0.02337979 -0.01407870
3 C 6.0000 -0.03968519 1.17889615 0.00968286
4 C 6.0000 1.35930240 1.23515210 -0.03343613
5 C 6.0000 2.10324801 0.04996777 -0.05330471
6 C 6.0000 1.42079332 -1.17489018 -0.05187752
7 C 6.0000 0.02399946 -1.18314443 -0.06619053
8 N 7.0000 -0.56691536 -2.54776132 -0.14378003
9 O 8.0000 -1.50982312 -2.72879707 -0.92761857
10 O 8.0000 -0.03837207 -3.42298197 0.55557971
11 O 8.0000 3.46492658 0.01413278 -0.07192608
12 N 7.0000 -0.70487438 2.50799864 0.07554706
13 O 8.0000 -1.85560104 2.56849943 0.53138475
14 O 8.0000 -0.05102092 3.48623004 -0.32086222
15 H 1.0000 -2.75041455 0.60749691 -0.68362990
16 H 1.0000 -2.64673838 0.26991838 1.04050751
17 H 1.0000 -2.66677066 -1.08672535 -0.13933940
18 H 1.0000 1.83545720 2.21946846 -0.04998036
19 H 1.0000 1.97290860 -2.11667734 -0.04970219
20 H 1.0000 3.80281387 0.93356753 -0.07557068
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2466396071
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6587031718 -0.1170148012 -6.1110432520
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 320.5
Time prior to 1st pass: 320.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837286470 -1.64D+03 2.83D-05 4.26D-06 321.5
d= 0,ls=0.0,diis 2 -754.9837203218 8.33D-06 2.42D-05 8.44D-05 322.4
d= 0,ls=0.0,diis 3 -754.9837289659 -8.64D-06 2.78D-06 1.15D-06 323.4
d= 0,ls=0.0,diis 4 -754.9837290810 -1.15D-07 4.21D-07 5.44D-09 324.3
Total DFT energy = -754.983729080980
One electron energy = -2792.009061481370
Coulomb energy = 1245.648060231032
Exchange-Corr. energy = -95.869367437781
Nuclear repulsion energy = 887.246639607139
Numeric. integr. density = 102.000016326886
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912356D+00
MO Center= -2.3D+00, -7.4D-02, 5.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136146D+00
MO Center= -6.6D-01, -2.8D+00, -1.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351055 8 N s 111 0.243373 8 N s
122 0.232367 9 O s 137 0.233057 10 O s
126 0.194151 9 O s 141 0.189892 10 O s
106 -0.163749 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134437D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351259 12 N s 171 0.239901 12 N s
182 0.233970 13 O s 197 0.231088 14 O s
186 0.195765 13 O s 201 0.188713 14 O s
166 -0.163514 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009121D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469239 11 O s 152 0.437357 11 O s
151 -0.201076 11 O s 62 0.158981 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743730D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316416 9 O s 137 -0.314605 10 O s
126 0.300667 9 O s 141 -0.297580 10 O s
108 -0.217801 8 N px 110 -0.217326 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719121D-01
MO Center= -8.5D-01, 2.8D+00, 9.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314101 13 O s 197 -0.314167 14 O s
201 -0.310075 14 O s 186 0.307754 13 O s
168 -0.266764 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357098D-01
MO Center= 2.9D-01, 1.2D-03, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202706 7 C s 32 0.201150 3 C s
17 0.194118 2 C s
Vector 21 Occ=2.000000D+00 E=-7.659023D-01
MO Center= 7.0D-02, 2.2D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226374 3 C s 92 -0.222460 7 C s
109 -0.168380 8 N py 169 -0.168976 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391903D-01
MO Center= 5.4D-01, -1.9D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225378 5 C s 17 -0.195167 2 C s
77 0.160604 6 C s 47 0.158481 4 C s
66 0.155991 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863313D-01
MO Center= -7.8D-01, -5.2D-02, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206368 1 C s 6 0.201194 1 C s
111 -0.166422 8 N s 109 -0.164982 8 N py
171 -0.164681 12 N s 17 0.163024 2 C s
169 0.158622 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543506D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240941 4 C s 51 0.216772 4 C s
77 -0.215418 6 C s 64 0.208691 5 C py
81 -0.183315 6 C s 171 -0.179437 12 N s
33 0.150912 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273405D-01
MO Center= -5.6D-01, -1.5D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247924 1 C s 2 0.231017 1 C s
18 -0.195238 2 C px 94 -0.173174 7 C py
34 0.156446 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776132D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267637 11 O px 93 0.188035 7 C px
154 0.181161 11 O py 81 0.168607 6 C s
62 -0.158931 5 C s 6 0.157068 1 C s
221 0.152834 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432164D-01
MO Center= -2.5D-01, 7.5D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318166 12 N s 186 -0.268278 13 O s
201 -0.261816 14 O s 167 0.204441 12 N s
111 -0.184933 8 N s 19 -0.183377 2 C py
141 0.175905 10 O s 197 -0.162811 14 O s
182 -0.160357 13 O s 32 -0.157891 3 C s
Vector 28 Occ=2.000000D+00 E=-5.229211D-01
MO Center= 2.9D-01, -6.5D-01, -5.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261043 10 O s 111 0.245207 8 N s
126 -0.237248 9 O s 186 -0.185814 13 O s
63 -0.178287 5 C px 153 0.160964 11 O px
49 -0.158034 4 C py 107 0.156266 8 N s
109 -0.150179 8 N py
Vector 29 Occ=2.000000D+00 E=-5.022382D-01
MO Center= -7.9D-02, -2.6D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.218381 8 N px 170 -0.177996 12 N pz
33 -0.175667 3 C px 110 -0.168625 8 N pz
125 -0.165964 9 O pz 48 0.164566 4 C px
64 0.160626 5 C py 126 0.156664 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888537D-01
MO Center= -2.9D-01, 3.1D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244952 12 N py 110 0.231288 8 N pz
201 0.200140 14 O s 108 -0.184541 8 N px
170 -0.176451 12 N pz 200 -0.156740 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.833999D-01
MO Center= -1.9D-01, 1.8D+00, -6.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.331405 12 N pz 201 0.216804 14 O s
198 0.188619 14 O px 48 0.183237 4 C px
174 0.179451 12 N pz 185 0.171285 13 O pz
169 -0.155019 12 N py 33 -0.153747 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756540D-01
MO Center= -3.6D-01, -1.7D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.218245 12 N pz 126 0.216144 9 O s
109 0.214082 8 N py 19 0.180220 2 C py
123 -0.177729 9 O px 94 -0.172335 7 C py
186 -0.164390 13 O s 49 -0.159896 4 C py
110 0.156127 8 N pz 183 0.153843 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677189D-01
MO Center= 5.6D-02, -1.5D+00, 4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316141 10 O s 110 -0.268245 8 N pz
139 -0.214979 10 O py 126 -0.193119 9 O s
123 0.181441 9 O px 137 0.158074 10 O s
138 0.154548 10 O px 109 0.152456 8 N py
79 0.151285 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646083D-01
MO Center= 3.4D-02, -5.9D-01, -1.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193592 9 O s 168 0.186516 12 N px
108 0.185199 8 N px 186 0.185477 13 O s
141 -0.180680 10 O s 78 -0.168723 6 C px
81 -0.163173 6 C s 183 -0.162498 13 O px
219 -0.153573 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498586D-01
MO Center= -3.9D-01, 1.6D+00, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256404 12 N px 201 -0.236997 14 O s
186 0.227918 13 O s 199 -0.228399 14 O py
183 -0.221497 13 O px 21 0.164837 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375521D-01
MO Center= 1.2D-01, -1.1D+00, -8.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.242660 8 N px 78 0.226272 6 C px
93 -0.213841 7 C px 125 -0.193470 9 O pz
153 0.187817 11 O px 140 -0.164800 10 O pz
19 -0.163622 2 C py 64 -0.155366 5 C py
63 -0.153908 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025985D-01
MO Center= 7.5D-01, 5.4D-02, -8.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260281 5 C pz 155 0.259987 11 O pz
5 0.184273 1 C pz 20 0.170124 2 C pz
159 0.168421 11 O pz 80 0.159159 6 C pz
50 0.155498 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922830D-01
MO Center= 9.9D-01, -1.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237496 6 C py 154 -0.211242 11 O py
4 0.191597 1 C py 49 0.185268 4 C py
64 -0.160783 5 C py 219 -0.161174 19 H s
153 0.158537 11 O px 217 0.157511 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819495D-01
MO Center= -3.7D-01, 9.8D-02, 5.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333141 1 C pz 155 -0.277170 11 O pz
65 -0.212358 5 C pz 159 -0.186764 11 O pz
213 0.174293 16 H s 9 0.167344 1 C pz
20 0.151612 2 C pz 211 -0.150314 15 H s
Vector 40 Occ=2.000000D+00 E=-3.672430D-01
MO Center= -4.3D-01, 2.5D-03, 1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345197 2 C px 3 0.323692 1 C px
78 -0.201067 6 C px 7 0.184246 1 C px
93 0.170490 7 C px 51 0.156721 4 C s
49 -0.151848 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529850D-01
MO Center= -1.3D+00, -1.3D-01, -8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.354543 1 C py 215 -0.224643 17 H s
216 -0.186268 17 H s 33 0.183478 3 C px
8 0.171768 1 C py 48 -0.152831 4 C px
211 0.151417 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524006D-01
MO Center= 2.0D+00, -2.7D-02, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.336387 11 O py 153 -0.220756 11 O px
64 -0.219092 5 C py 158 0.206433 11 O py
79 0.203659 6 C py 49 0.193738 4 C py
156 -0.192745 11 O s 51 -0.187086 4 C s
157 -0.167852 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226547D-01
MO Center= 5.1D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349108 11 O pz 159 0.252956 11 O pz
95 -0.224388 7 C pz 35 -0.211494 3 C pz
5 0.199500 1 C pz 20 -0.170725 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850261D-01
MO Center= -3.1D-01, 4.7D-01, 3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.278518 13 O pz 95 0.217808 7 C pz
35 -0.213349 3 C pz 200 -0.204723 14 O pz
50 -0.196132 4 C pz 189 0.193713 13 O pz
80 0.186242 6 C pz 123 0.173990 9 O px
183 0.165436 13 O px
Vector 45 Occ=2.000000D+00 E=-2.836271D-01
MO Center= -4.8D-01, -2.0D+00, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361441 10 O px 125 0.310359 9 O pz
140 -0.261444 10 O pz 142 0.244511 10 O px
129 0.220352 9 O pz 123 -0.210065 9 O px
144 -0.183908 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802507D-01
MO Center= -6.6D-01, 1.4D+00, -3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.358006 14 O pz 185 0.325734 13 O pz
204 -0.250173 14 O pz 198 -0.233439 14 O px
189 0.228274 13 O pz 123 -0.185823 9 O px
140 -0.174620 10 O pz 202 -0.157157 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700919D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321956 9 O py 184 -0.297648 13 O py
199 -0.258857 14 O py 139 0.229382 10 O py
128 0.225115 9 O py 188 -0.206272 13 O py
203 -0.182082 14 O py 36 -0.168005 3 C s
143 0.165153 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600585D-01
MO Center= -6.3D-01, -1.9D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294757 9 O py 139 0.285595 10 O py
199 0.273453 14 O py 128 0.210154 9 O py
184 0.206835 13 O py 143 0.205327 10 O py
198 -0.203981 14 O px 203 0.194346 14 O py
94 0.180152 7 C py 34 0.168338 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448169D-01
MO Center= -8.9D-01, 1.7D+00, 8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.445376 13 O py 198 0.338231 14 O px
188 0.301928 13 O py 202 0.234787 14 O px
124 0.197360 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435485D-01
MO Center= -3.2D-01, -1.5D+00, -5.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.323297 9 O py 138 -0.259720 10 O px
139 -0.223828 10 O py 128 0.219245 9 O py
140 -0.213972 10 O pz 80 0.202659 6 C pz
142 -0.178497 10 O px 184 -0.178973 13 O py
125 -0.162837 9 O pz
Vector 51 Occ=2.000000D+00 E=-2.303695D-01
MO Center= 9.7D-01, -3.6D-02, -5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338592 11 O pz 20 0.294726 2 C pz
159 0.267344 11 O pz 65 -0.242633 5 C pz
50 -0.226146 4 C pz 24 0.206687 2 C pz
80 -0.184783 6 C pz 54 -0.177684 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305070D-01
MO Center= -1.9D-01, 8.0D-01, 6.0D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.318559 12 N pz 185 -0.270496 13 O pz
200 -0.253832 14 O pz 54 -0.241477 4 C pz
80 0.240985 6 C pz 84 0.239382 6 C pz
174 0.238883 12 N pz 50 -0.228230 4 C pz
189 -0.223680 13 O pz 204 -0.214688 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217446D-01
MO Center= -6.8D-01, -1.1D+00, -7.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303601 8 N pz 108 -0.263174 8 N px
114 0.255609 8 N pz 140 -0.240340 10 O pz
125 -0.234110 9 O pz 170 0.228318 12 N pz
20 -0.223634 2 C pz 24 -0.211653 2 C pz
123 0.204490 9 O px 144 -0.197582 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.586004D-02
MO Center= 3.2D-01, -4.2D-01, -6.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418842 7 C pz 95 0.395761 7 C pz
54 0.360181 4 C pz 50 0.282898 4 C pz
24 -0.222542 2 C pz 65 -0.212300 5 C pz
69 -0.209962 5 C pz 20 -0.197801 2 C pz
110 -0.193876 8 N pz 39 -0.192277 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.131374D-02
MO Center= 4.5D-01, 6.0D-01, 6.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.365199 5 C pz 39 0.360302 3 C pz
65 -0.356262 5 C pz 35 0.337519 3 C pz
84 0.325385 6 C pz 24 -0.286855 2 C pz
170 -0.279661 12 N pz 20 -0.272889 2 C pz
80 0.251023 6 C pz 174 -0.215118 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.326809D-03
MO Center= 3.5D+00, 1.1D+00, -7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285325 20 H s 156 -0.957987 11 O s
53 -0.576746 4 C py 218 0.490766 18 H s
158 -0.434813 11 O py 66 -0.354078 5 C s
154 -0.305548 11 O py 67 0.288111 5 C px
68 -0.249850 5 C py 38 0.186683 3 C py
Vector 57 Occ=0.000000D+00 E= 2.892138D-02
MO Center= 4.1D-01, 1.9D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810920 8 N s 171 0.791481 12 N s
96 -0.634612 7 C s 218 0.634616 18 H s
220 0.605529 19 H s 66 -0.561151 5 C s
36 -0.533174 3 C s 6 0.529663 1 C s
156 0.324715 11 O s 51 -0.318001 4 C s
Vector 58 Occ=0.000000D+00 E= 6.897581D-02
MO Center= 4.8D-01, 8.7D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.577698 16 H s 69 0.452465 5 C pz
54 -0.431684 4 C pz 84 -0.427110 6 C pz
39 0.357086 3 C pz 65 0.356643 5 C pz
99 0.333072 7 C pz 9 -0.324978 1 C pz
218 0.304569 18 H s 80 -0.285285 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.340088D-02
MO Center= 8.0D-02, 3.4D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.957728 18 H s 212 0.853896 15 H s
6 -0.792585 1 C s 111 -0.694191 8 N s
171 0.555130 12 N s 220 -0.551211 19 H s
53 -0.501126 4 C py 51 -0.484795 4 C s
81 0.384607 6 C s 8 -0.369353 1 C py
Vector 60 Occ=0.000000D+00 E= 9.379684D-02
MO Center= 3.0D-01, -4.6D-01, -4.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.331792 19 H s 6 -1.048095 1 C s
83 0.754344 6 C py 171 -0.700810 12 N s
38 0.642647 3 C py 216 0.574029 17 H s
218 0.567685 18 H s 82 -0.536126 6 C px
214 0.507076 16 H s 212 0.464931 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048733D-01
MO Center= -1.3D+00, 1.9D-01, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.585436 1 C s 212 -1.112832 15 H s
214 -1.003526 16 H s 111 -0.864160 8 N s
218 0.772570 18 H s 8 0.469428 1 C py
21 -0.410566 2 C s 7 -0.404935 1 C px
171 -0.383262 12 N s 53 -0.381301 4 C py
Vector 62 Occ=0.000000D+00 E= 1.390560D-01
MO Center= -1.7D+00, -3.1D-01, -7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.588761 17 H s 6 -0.936370 1 C s
96 0.910266 7 C s 8 0.893778 1 C py
171 0.882682 12 N s 36 -0.757453 3 C s
51 0.473044 4 C s 220 -0.428993 19 H s
212 -0.409194 15 H s 82 0.389746 6 C px
Vector 63 Occ=0.000000D+00 E= 1.474189D-01
MO Center= -1.2D+00, 3.6D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -1.159855 16 H s 212 1.148029 15 H s
9 1.039194 1 C pz 51 0.830847 4 C s
218 -0.713771 18 H s 220 0.592522 19 H s
81 -0.568421 6 C s 96 0.474514 7 C s
111 -0.436774 8 N s 24 -0.381909 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.488639D-01
MO Center= -1.2D-01, -5.1D-01, 9.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.123856 8 N s 220 -1.107286 19 H s
81 0.917723 6 C s 214 -0.919673 16 H s
51 -0.807080 4 C s 83 -0.725391 6 C py
218 0.706251 18 H s 9 0.699110 1 C pz
171 -0.657898 12 N s 98 0.641354 7 C py
Vector 65 Occ=0.000000D+00 E= 1.679092D-01
MO Center= 8.5D-01, 4.5D-01, 4.4D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.371696 2 C px 67 1.236660 5 C px
7 1.024824 1 C px 218 0.946897 18 H s
6 0.924182 1 C s 53 -0.773459 4 C py
38 0.755995 3 C py 83 0.755971 6 C py
98 -0.732059 7 C py 222 -0.599251 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692415D-01
MO Center= -5.7D-02, 6.2D-02, -9.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.900595 2 C s 66 1.752111 5 C s
36 -0.939759 3 C s 7 -0.881892 1 C px
96 -0.870402 7 C s 81 -0.732364 6 C s
82 -0.671356 6 C px 6 -0.589690 1 C s
52 -0.579789 4 C px 171 0.573792 12 N s
Vector 67 Occ=0.000000D+00 E= 2.027080D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066465 8 N py 82 0.930263 6 C px
98 0.873529 7 C py 6 -0.859997 1 C s
111 -0.761091 8 N s 141 0.748542 10 O s
97 0.719742 7 C px 126 0.687000 9 O s
68 0.656515 5 C py 22 -0.649325 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119641D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.960915 12 N s 173 0.918793 12 N py
186 -0.819151 13 O s 36 0.757238 3 C s
81 0.729835 6 C s 37 -0.676279 3 C px
201 -0.660438 14 O s 66 -0.627735 5 C s
6 0.623470 1 C s 51 0.572424 4 C s
Vector 69 Occ=0.000000D+00 E= 2.320427D-01
MO Center= 2.0D-01, 2.0D-01, -1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965954 5 C s 22 1.622597 2 C px
36 -1.588140 3 C s 6 1.547219 1 C s
7 1.257022 1 C px 83 -1.253668 6 C py
52 -1.216441 4 C px 37 -1.175328 3 C px
21 -1.047197 2 C s 67 -0.911977 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407716D-01
MO Center= 2.3D-01, -4.1D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.917454 7 C s 82 1.366797 6 C px
36 -1.054543 3 C s 97 1.011174 7 C px
81 -0.900498 6 C s 53 -0.799001 4 C py
218 0.792968 18 H s 51 0.747097 4 C s
66 -0.729603 5 C s 52 -0.721819 4 C px
Vector 71 Occ=0.000000D+00 E= 2.612884D-01
MO Center= 1.5D-01, 7.3D-01, -2.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.588174 5 C s 96 -1.403627 7 C s
82 -0.949988 6 C px 38 -0.757684 3 C py
201 0.737679 14 O s 156 -0.667610 11 O s
172 -0.646412 12 N px 22 -0.629560 2 C px
98 0.617199 7 C py 173 -0.610983 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741620D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.858644 3 C s 52 1.087675 4 C px
96 -0.860801 7 C s 114 0.861822 8 N pz
126 0.859998 9 O s 23 -0.834357 2 C py
112 0.774317 8 N px 66 -0.747768 5 C s
141 -0.711041 10 O s 81 -0.647253 6 C s
Vector 73 Occ=0.000000D+00 E= 3.403738D-01
MO Center= 6.2D-01, -3.9D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633518 6 C s 97 -1.729679 7 C px
51 -1.570687 4 C s 23 1.548910 2 C py
68 1.475237 5 C py 36 -1.213933 3 C s
37 1.051738 3 C px 83 0.820184 6 C py
113 -0.760977 8 N py 141 -0.733553 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718207D-01
MO Center= 2.6D-03, -5.6D-02, -4.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953576 4 C s 22 3.027390 2 C px
81 3.007851 6 C s 66 -2.927657 5 C s
96 -2.938811 7 C s 67 2.869930 5 C px
36 -2.670588 3 C s 37 -2.676583 3 C px
83 2.484485 6 C py 98 -2.434367 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820083D-01
MO Center= -1.9D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.573102 2 C s 38 2.998445 3 C py
22 2.620835 2 C px 66 -1.978873 5 C s
37 1.912454 3 C px 98 -1.792455 7 C py
52 1.671821 4 C px 23 1.659906 2 C py
53 -1.440304 4 C py 172 -1.399583 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873020D-01
MO Center= 5.4D-01, 1.4D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.028388 7 C px 82 -2.895329 6 C px
23 2.869965 2 C py 68 -2.406263 5 C py
52 1.993845 4 C px 53 -1.697067 4 C py
37 1.586751 3 C px 98 1.457339 7 C py
83 -1.190159 6 C py 38 1.165532 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373840D-01
MO Center= 3.3D-01, -5.7D-02, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425807 2 C pz 95 0.427314 7 C pz
50 0.417661 4 C pz 23 -0.412715 2 C py
37 -0.405365 3 C px 80 0.380341 6 C pz
35 0.368451 3 C pz 99 -0.366609 7 C pz
65 0.335311 5 C pz 97 0.325838 7 C px
Vector 78 Occ=0.000000D+00 E= 4.476152D-01
MO Center= -7.7D-01, 2.8D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.246195 7 C s 36 1.205339 3 C s
38 1.060107 3 C py 173 0.973008 12 N py
37 -0.880214 3 C px 113 0.871331 8 N py
97 0.804164 7 C px 98 0.807973 7 C py
8 0.595800 1 C py 23 -0.550399 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490000D-01
MO Center= 3.0D-01, -6.0D-02, -2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.159964 2 C s 98 -0.786529 7 C py
96 0.781171 7 C s 22 0.724861 2 C px
66 0.577848 5 C s 113 -0.558773 8 N py
92 -0.525549 7 C s 36 0.519258 3 C s
38 0.520653 3 C py 32 -0.460578 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753452D-01
MO Center= 8.8D-01, -3.5D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.307188 5 C px 81 1.545652 6 C s
51 1.509819 4 C s 36 -1.389506 3 C s
156 -1.139318 11 O s 96 -1.085296 7 C s
53 -0.976561 4 C py 83 0.921537 6 C py
82 -0.845026 6 C px 21 0.613231 2 C s
Vector 81 Occ=0.000000D+00 E= 4.847611D-01
MO Center= -2.5D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.947403 5 C px 9 0.846479 1 C pz
96 -0.724258 7 C s 53 -0.644834 4 C py
51 0.639210 4 C s 38 0.594876 3 C py
81 0.577147 6 C s 82 -0.453422 6 C px
98 0.453894 7 C py 5 -0.443540 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.958798D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857437 7 C py 52 0.630393 4 C px
21 -0.532093 2 C s 96 0.512688 7 C s
38 -0.502854 3 C py 7 0.496230 1 C px
37 0.459004 3 C px 113 0.438067 8 N py
36 0.433354 3 C s 66 0.420663 5 C s
Vector 83 Occ=0.000000D+00 E= 5.110858D-01
MO Center= 5.4D-01, -1.8D-02, 3.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.617663 6 C pz 80 0.562851 6 C pz
51 -0.471818 4 C s 54 0.421603 4 C pz
52 0.393532 4 C px 35 -0.374715 3 C pz
81 -0.376122 6 C s 50 -0.370655 4 C pz
82 0.349682 6 C px 173 -0.339505 12 N py
center of mass
--------------
x = 0.03110070 y = -0.00900949 z = -0.06211011
moments of inertia (a.u.)
------------------
3187.943343996370 28.874818567028 7.410284056062
28.874818567028 1914.019277813768 -81.851624961033
7.410284056062 -81.851624961033 4910.087919978097
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.221882 -0.718410 -0.718410 2.658703
1 0 1 0 0.480036 0.298525 0.298525 -0.117015
1 0 0 1 0.031556 3.071300 3.071300 -6.111043
2 2 0 0 -52.213302 -519.200056 -519.200056 986.186809
2 1 1 0 4.640597 6.046615 6.046615 -7.452633
2 1 0 1 -0.670312 2.479817 2.479817 -5.629947
2 0 2 0 -71.556700 -819.462611 -819.462611 1567.368523
2 0 1 1 0.119787 -20.380638 -20.380638 40.881062
2 0 0 2 -58.694078 -54.928994 -54.928994 51.163911
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341598 -0.139495 0.102136 -0.000001 -0.000136 0.000015
2 C -1.492813 -0.044181 -0.026605 0.000023 -0.000079 0.000077
3 C -0.074994 2.227791 0.018298 -0.000013 0.000107 0.000067
4 C 2.568709 2.334099 -0.063185 0.000000 -0.000040 -0.000005
5 C 3.974562 0.094425 -0.100731 -0.000045 -0.000003 -0.000128
6 C 2.684910 -2.220221 -0.098034 0.000072 0.000010 0.000040
7 C 0.045352 -2.235819 -0.125082 -0.000021 0.000127 -0.000034
8 N -1.071315 -4.814571 -0.271705 -0.000028 -0.000061 0.000009
9 O -2.853152 -5.156679 -1.752945 0.000002 -0.000005 0.000023
10 O -0.072513 -6.468498 1.049893 0.000007 -0.000002 -0.000016
11 O 6.547762 0.026707 -0.135921 0.000017 0.000001 0.000082
12 N -1.332019 4.739430 0.142763 0.000040 -0.000075 -0.000032
13 O -3.506578 4.853760 1.004172 -0.000014 0.000001 0.000008
14 O -0.096416 6.588020 -0.606342 0.000001 0.000019 -0.000006
15 H -5.197530 1.148003 -1.291873 -0.000010 0.000029 0.000013
16 H -5.001610 0.510072 1.966274 -0.000001 0.000071 -0.000028
17 H -5.039466 -2.053613 -0.263313 0.000006 0.000024 -0.000066
18 H 3.468511 4.194187 -0.094449 -0.000006 0.000007 0.000031
19 H 3.728257 -3.999940 -0.093924 -0.000030 -0.000006 -0.000002
20 H 7.186276 1.764187 -0.142808 -0.000001 0.000011 -0.000049
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -754.98372908 -7.5D-07 0.00007 0.00002 0.00358 0.01359 336.7
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 1.50989 0.00000
2 Stretch 1 15 1.10160 0.00001
3 Stretch 1 16 1.10147 -0.00000
4 Stretch 1 17 1.09534 -0.00001
5 Stretch 2 3 1.41737 0.00003
6 Stretch 2 7 1.41785 -0.00005
7 Stretch 3 4 1.40078 -0.00001
8 Stretch 3 12 1.48773 -0.00006
9 Stretch 4 5 1.39947 -0.00002
10 Stretch 4 18 1.09356 0.00000
11 Stretch 5 6 1.40215 -0.00002
12 Stretch 5 11 1.36228 0.00002
13 Stretch 6 7 1.39689 0.00002
14 Stretch 6 19 1.09170 -0.00001
15 Stretch 7 8 1.48909 0.00007
16 Stretch 8 9 1.23946 -0.00001
17 Stretch 8 10 1.23874 -0.00001
18 Stretch 11 20 0.97956 0.00001
19 Stretch 12 13 1.23920 0.00001
20 Stretch 12 14 1.24161 0.00002
21 Bend 1 2 3 123.78568 -0.00001
22 Bend 1 2 7 123.19635 0.00001
23 Bend 2 1 15 111.07831 -0.00001
24 Bend 2 1 16 110.27779 0.00000
25 Bend 2 1 17 111.07234 0.00001
26 Bend 2 3 4 124.20913 -0.00001
27 Bend 2 3 12 121.45739 0.00000
28 Bend 2 7 6 124.66876 0.00001
29 Bend 2 7 8 121.58093 0.00000
30 Bend 3 2 7 112.98990 -0.00000
31 Bend 3 4 5 119.82394 0.00001
32 Bend 3 4 18 118.12996 -0.00001
33 Bend 3 12 13 118.36570 -0.00000
34 Bend 3 12 14 117.01820 0.00001
35 Bend 4 3 12 114.33240 0.00001
36 Bend 4 5 6 118.75393 0.00000
37 Bend 4 5 11 123.63013 -0.00001
38 Bend 5 4 18 122.04609 0.00000
39 Bend 5 6 7 119.46144 -0.00000
40 Bend 5 6 19 120.49416 0.00002
41 Bend 5 11 20 108.67175 -0.00000
42 Bend 6 5 11 117.61585 0.00001
43 Bend 6 7 8 113.75030 -0.00001
44 Bend 7 6 19 120.04159 -0.00001
45 Bend 7 8 9 117.94925 0.00001
46 Bend 7 8 10 116.66332 -0.00000
47 Bend 9 8 10 125.34051 -0.00001
48 Bend 13 12 14 124.61051 -0.00000
49 Bend 15 1 16 106.04173 -0.00002
50 Bend 15 1 17 108.36572 -0.00001
51 Bend 16 1 17 109.86457 0.00003
52 Torsion 1 2 3 4 179.03076 0.00002
53 Torsion 1 2 3 12 -1.36937 0.00001
54 Torsion 1 2 7 6 -176.11478 -0.00002
55 Torsion 1 2 7 8 3.92487 -0.00002
56 Torsion 2 3 4 5 -2.43574 -0.00000
57 Torsion 2 3 4 18 177.59769 0.00000
58 Torsion 2 3 12 13 22.81008 0.00001
59 Torsion 2 3 12 14 -158.01000 0.00001
60 Torsion 2 7 6 5 -3.36660 -0.00000
61 Torsion 2 7 6 19 177.23967 0.00000
62 Torsion 2 7 8 9 44.20411 -0.00001
63 Torsion 2 7 8 10 -138.15287 -0.00001
64 Torsion 3 2 1 15 50.26480 -0.00002
65 Torsion 3 2 1 16 -67.00148 0.00001
66 Torsion 3 2 1 17 170.95443 -0.00003
67 Torsion 3 2 7 6 2.02219 -0.00001
68 Torsion 3 2 7 8 -177.93817 -0.00001
69 Torsion 3 4 5 6 1.05405 -0.00001
70 Torsion 3 4 5 11 -178.83263 0.00000
71 Torsion 4 3 2 7 0.90652 0.00001
72 Torsion 4 3 12 13 -157.55308 -0.00000
73 Torsion 4 3 12 14 21.62683 -0.00000
74 Torsion 4 5 6 7 1.66712 0.00001
75 Torsion 4 5 6 19 -178.94195 0.00001
76 Torsion 4 5 11 20 -0.41641 -0.00003
77 Torsion 5 4 3 12 177.93886 0.00001
78 Torsion 5 6 7 8 176.59650 -0.00000
79 Torsion 6 5 4 18 -178.98074 -0.00001
80 Torsion 6 5 11 20 179.69571 -0.00001
81 Torsion 6 7 8 9 -135.76027 -0.00001
82 Torsion 6 7 8 10 41.88275 -0.00001
83 Torsion 7 2 1 15 -131.79883 -0.00000
84 Torsion 7 2 1 16 110.93489 0.00003
85 Torsion 7 2 1 17 -11.10919 -0.00001
86 Torsion 7 2 3 12 -179.49361 -0.00000
87 Torsion 7 6 5 11 -178.43936 -0.00000
88 Torsion 8 7 6 19 -2.79723 0.00000
89 Torsion 11 5 4 18 1.13258 0.00000
90 Torsion 11 5 6 19 0.95156 -0.00001
91 Torsion 12 3 4 18 -2.02771 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 327.1
Time prior to 1st pass: 327.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837159527 -1.64D+03 5.47D-05 5.16D-05 328.1
d= 0,ls=0.0,diis 2 -754.9837293869 -1.34D-05 7.99D-06 1.25D-06 329.0
d= 0,ls=0.0,diis 3 -754.9837292758 1.11D-07 6.92D-06 2.35D-06 330.0
Total DFT energy = -754.983729275792
One electron energy = -2791.998876296941
Coulomb energy = 1245.643073962466
Exchange-Corr. energy = -95.869321198344
Nuclear repulsion energy = 887.241394257027
Numeric. integr. density = 102.000016149181
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912360D+00
MO Center= -2.3D+00, -7.4D-02, 5.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136141D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351071 8 N s 111 0.243456 8 N s
122 0.232296 9 O s 137 0.233086 10 O s
126 0.194074 9 O s 141 0.189936 10 O s
106 -0.163757 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134432D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351240 12 N s 171 0.239748 12 N s
182 0.234049 13 O s 197 0.231065 14 O s
186 0.195854 13 O s 201 0.188663 14 O s
166 -0.163501 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009111D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469246 11 O s 152 0.437361 11 O s
151 -0.201077 11 O s 62 0.158973 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743525D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316424 9 O s 137 -0.314581 10 O s
126 0.300655 9 O s 141 -0.297553 10 O s
108 -0.217829 8 N px 110 -0.217231 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719200D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314072 13 O s 197 -0.314182 14 O s
201 -0.310214 14 O s 186 0.307828 13 O s
168 -0.267137 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357055D-01
MO Center= 2.9D-01, -5.2D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202866 7 C s 32 0.200986 3 C s
17 0.194141 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658833D-01
MO Center= 7.0D-02, 2.2D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226412 3 C s 92 -0.222436 7 C s
109 -0.168510 8 N py 169 -0.168840 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391833D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225379 5 C s 17 -0.195189 2 C s
77 0.160806 6 C s 47 0.158276 4 C s
66 0.155984 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863212D-01
MO Center= -7.8D-01, -5.2D-02, -7.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206375 1 C s 6 0.201188 1 C s
111 -0.166464 8 N s 109 -0.165002 8 N py
171 -0.164620 12 N s 17 0.162980 2 C s
169 0.158629 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543272D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240986 4 C s 51 0.216842 4 C s
77 -0.215380 6 C s 64 0.208692 5 C py
81 -0.183281 6 C s 171 -0.179625 12 N s
33 0.150871 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273452D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247892 1 C s 2 0.231027 1 C s
18 -0.195238 2 C px 94 -0.173136 7 C py
34 0.156501 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776103D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267655 11 O px 93 0.188065 7 C px
154 0.181185 11 O py 81 0.168586 6 C s
62 -0.158927 5 C s 6 0.157044 1 C s
221 0.152846 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432200D-01
MO Center= -2.5D-01, 7.5D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318174 12 N s 186 -0.268422 13 O s
201 -0.261838 14 O s 167 0.204478 12 N s
111 -0.184837 8 N s 19 -0.183386 2 C py
141 0.175839 10 O s 197 -0.162830 14 O s
182 -0.160408 13 O s 32 -0.157880 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228918D-01
MO Center= 2.9D-01, -6.5D-01, -5.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261384 10 O s 111 0.245504 8 N s
126 -0.237480 9 O s 186 -0.185852 13 O s
63 -0.178230 5 C px 153 0.160967 11 O px
49 -0.157947 4 C py 107 0.156425 8 N s
109 -0.150367 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021968D-01
MO Center= -7.8D-02, -2.7D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.218852 8 N px 170 -0.177435 12 N pz
33 -0.175628 3 C px 110 -0.169507 8 N pz
125 -0.166062 9 O pz 48 0.164579 4 C px
64 0.160676 5 C py 126 0.156236 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888319D-01
MO Center= -2.9D-01, 3.2D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244978 12 N py 110 0.230839 8 N pz
201 0.200305 14 O s 108 -0.184025 8 N px
170 -0.177793 12 N pz 200 -0.157049 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834077D-01
MO Center= -1.9D-01, 1.8D+00, 1.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.332224 12 N pz 201 0.216810 14 O s
198 0.188505 14 O px 48 0.183027 4 C px
174 0.179876 12 N pz 185 0.171850 13 O pz
169 -0.155201 12 N py 33 -0.153771 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756700D-01
MO Center= -3.6D-01, -2.7D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.216247 9 O s 170 0.217022 12 N pz
109 0.214736 8 N py 19 0.180412 2 C py
123 -0.177929 9 O px 94 -0.172655 7 C py
186 -0.163792 13 O s 49 -0.159934 4 C py
110 0.156526 8 N pz 183 0.153104 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677194D-01
MO Center= 5.5D-02, -1.5D+00, 4.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.316149 10 O s 110 -0.268098 8 N pz
139 -0.215121 10 O py 126 -0.193426 9 O s
123 0.181519 9 O px 137 0.158074 10 O s
138 0.154366 10 O px 109 0.152534 8 N py
79 0.151294 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646140D-01
MO Center= 3.5D-02, -5.9D-01, -1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193733 9 O s 168 0.186540 12 N px
108 0.184922 8 N px 186 0.185448 13 O s
141 -0.180317 10 O s 78 -0.168846 6 C px
81 -0.163193 6 C s 183 -0.162878 13 O px
219 -0.153674 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498702D-01
MO Center= -3.9D-01, 1.6D+00, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256426 12 N px 201 -0.237085 14 O s
186 0.227916 13 O s 199 -0.228681 14 O py
183 -0.222091 13 O px 21 0.164931 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375567D-01
MO Center= 1.2D-01, -1.1D+00, -9.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.242885 8 N px 78 0.226207 6 C px
93 -0.213823 7 C px 125 -0.193643 9 O pz
153 0.187797 11 O px 140 -0.164816 10 O pz
19 -0.163633 2 C py 64 -0.155281 5 C py
63 -0.153954 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025869D-01
MO Center= 7.5D-01, 5.4D-02, -8.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260254 5 C pz 155 0.259973 11 O pz
5 0.184360 1 C pz 20 0.170165 2 C pz
159 0.168411 11 O pz 80 0.159190 6 C pz
50 0.155456 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922627D-01
MO Center= 9.9D-01, -1.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237350 6 C py 154 -0.211490 11 O py
4 0.191521 1 C py 49 0.185154 4 C py
64 -0.160656 5 C py 219 -0.161118 19 H s
153 0.158623 11 O px 217 0.157448 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819609D-01
MO Center= -3.6D-01, 9.9D-02, 5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333047 1 C pz 155 -0.277141 11 O pz
65 -0.212357 5 C pz 159 -0.186741 11 O pz
213 0.173746 16 H s 9 0.167300 1 C pz
20 0.151535 2 C pz 211 -0.151179 15 H s
Vector 40 Occ=2.000000D+00 E=-3.672429D-01
MO Center= -4.4D-01, 3.6D-03, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345192 2 C px 3 0.323617 1 C px
78 -0.200891 6 C px 7 0.184214 1 C px
93 0.170331 7 C px 51 0.156521 4 C s
49 -0.151970 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529612D-01
MO Center= -1.3D+00, -1.3D-01, -8.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355510 1 C py 215 -0.225216 17 H s
216 -0.186733 17 H s 33 0.182784 3 C px
8 0.172288 1 C py 48 -0.151118 4 C px
211 0.151482 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524038D-01
MO Center= 2.0D+00, -2.5D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.338072 11 O py 153 -0.221823 11 O px
64 -0.219248 5 C py 158 0.207452 11 O py
79 0.203177 6 C py 49 0.193275 4 C py
156 -0.193607 11 O s 51 -0.187341 4 C s
157 -0.168633 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226619D-01
MO Center= 5.1D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349100 11 O pz 159 0.252949 11 O pz
95 -0.224554 7 C pz 35 -0.211324 3 C pz
5 0.199351 1 C pz 20 -0.170797 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850190D-01
MO Center= -3.1D-01, 4.8D-01, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.281006 13 O pz 95 0.217269 7 C pz
35 -0.212900 3 C pz 200 -0.206468 14 O pz
50 -0.195807 4 C pz 189 0.195455 13 O pz
80 0.185807 6 C pz 123 0.172813 9 O px
183 0.165136 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835991D-01
MO Center= -4.9D-01, -2.0D+00, -7.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361511 10 O px 125 0.310813 9 O pz
140 -0.261977 10 O pz 142 0.244554 10 O px
129 0.220662 9 O pz 123 -0.210517 9 O px
144 -0.184291 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802428D-01
MO Center= -6.5D-01, 1.4D+00, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.357945 14 O pz 185 -0.324513 13 O pz
204 0.250110 14 O pz 198 0.232832 14 O px
189 -0.227415 13 O pz 123 0.186211 9 O px
140 0.174847 10 O pz 202 0.156751 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700863D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321785 9 O py 184 -0.297410 13 O py
199 -0.258784 14 O py 139 0.229470 10 O py
128 0.225009 9 O py 188 -0.206094 13 O py
203 -0.181996 14 O py 36 -0.168423 3 C s
143 0.165219 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600564D-01
MO Center= -6.3D-01, -1.9D-01, -7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.294722 9 O py 139 0.285465 10 O py
199 0.273628 14 O py 128 0.210123 9 O py
184 0.206596 13 O py 143 0.205241 10 O py
198 -0.204250 14 O px 203 0.194427 14 O py
94 0.180124 7 C py 34 0.168361 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448094D-01
MO Center= -9.0D-01, 1.8D+00, 8.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.449068 13 O py 198 0.341297 14 O px
188 0.304434 13 O py 202 0.236821 14 O px
124 0.191088 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435598D-01
MO Center= -3.1D-01, -1.5D+00, -6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.327223 9 O py 138 -0.262175 10 O px
139 -0.225190 10 O py 128 0.221942 9 O py
140 -0.216017 10 O pz 80 0.203717 6 C pz
142 -0.180230 10 O px 184 -0.170545 13 O py
125 -0.163602 9 O pz 144 -0.150883 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303720D-01
MO Center= 9.7D-01, -3.8D-02, -5.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338541 11 O pz 20 0.294657 2 C pz
159 0.267302 11 O pz 65 -0.242580 5 C pz
50 -0.226426 4 C pz 24 0.206649 2 C pz
80 -0.184440 6 C pz 54 -0.177884 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305059D-01
MO Center= -1.9D-01, 7.9D-01, -1.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.318491 12 N pz 185 -0.270470 13 O pz
200 -0.253745 14 O pz 54 -0.241675 4 C pz
80 0.241121 6 C pz 84 0.239533 6 C pz
174 0.238755 12 N pz 50 -0.228363 4 C pz
189 -0.223668 13 O pz 204 -0.214677 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217518D-01
MO Center= -6.8D-01, -1.1D+00, -7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303401 8 N pz 108 -0.262868 8 N px
114 0.255385 8 N pz 140 -0.240176 10 O pz
125 -0.233984 9 O pz 170 0.229043 12 N pz
20 -0.223848 2 C pz 24 -0.211969 2 C pz
123 0.204311 9 O px 144 -0.197465 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.584661D-02
MO Center= 3.2D-01, -4.3D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418800 7 C pz 95 0.395819 7 C pz
54 0.360082 4 C pz 50 0.282831 4 C pz
24 -0.224421 2 C pz 65 -0.214354 5 C pz
69 -0.212049 5 C pz 20 -0.199574 2 C pz
110 -0.194111 8 N pz 39 -0.189913 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.128591D-02
MO Center= 4.5D-01, 6.1D-01, 6.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.364031 5 C pz 39 0.361411 3 C pz
65 -0.355052 5 C pz 35 0.338500 3 C pz
84 0.326515 6 C pz 24 -0.285253 2 C pz
170 -0.281049 12 N pz 20 -0.271525 2 C pz
80 0.251854 6 C pz 174 -0.216308 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.337153D-03
MO Center= 3.5D+00, 1.1D+00, -7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285260 20 H s 156 -0.957874 11 O s
53 -0.576795 4 C py 218 0.490976 18 H s
158 -0.434784 11 O py 66 -0.354276 5 C s
154 -0.305516 11 O py 67 0.288117 5 C px
68 -0.249845 5 C py 38 0.186418 3 C py
Vector 57 Occ=0.000000D+00 E= 2.891211D-02
MO Center= 4.1D-01, 2.1D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810555 8 N s 171 0.791955 12 N s
96 -0.634459 7 C s 218 0.633637 18 H s
220 0.604990 19 H s 66 -0.561115 5 C s
36 -0.532713 3 C s 6 0.529615 1 C s
156 0.325430 11 O s 51 -0.317538 4 C s
Vector 58 Occ=0.000000D+00 E= 6.898698D-02
MO Center= 4.8D-01, 8.8D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.577316 16 H s 69 0.452383 5 C pz
54 -0.431750 4 C pz 84 -0.426957 6 C pz
39 0.357258 3 C pz 65 0.356560 5 C pz
99 0.332784 7 C pz 9 -0.325129 1 C pz
218 0.305475 18 H s 80 -0.285195 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.342395D-02
MO Center= 8.0D-02, 3.3D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.953666 18 H s 212 0.852505 15 H s
6 -0.790981 1 C s 111 -0.694216 8 N s
171 0.558000 12 N s 220 -0.557270 19 H s
53 -0.498436 4 C py 51 -0.484776 4 C s
81 0.385740 6 C s 83 -0.373746 6 C py
Vector 60 Occ=0.000000D+00 E= 9.374078D-02
MO Center= 3.0D-01, -4.6D-01, -5.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.329067 19 H s 6 -1.050373 1 C s
83 0.752509 6 C py 171 -0.697608 12 N s
38 0.641656 3 C py 216 0.574109 17 H s
218 0.572820 18 H s 82 -0.536592 6 C px
214 0.506132 16 H s 212 0.469270 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048861D-01
MO Center= -1.3D+00, 1.9D-01, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.585424 1 C s 212 -1.111848 15 H s
214 -1.003229 16 H s 111 -0.865222 8 N s
218 0.773201 18 H s 8 0.468326 1 C py
21 -0.412144 2 C s 7 -0.405008 1 C px
53 -0.382005 4 C py 171 -0.381458 12 N s
Vector 62 Occ=0.000000D+00 E= 1.390240D-01
MO Center= -1.7D+00, -3.2D-01, -7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.593459 17 H s 6 -0.935469 1 C s
96 0.909457 7 C s 8 0.894054 1 C py
171 0.879843 12 N s 36 -0.753877 3 C s
51 0.474867 4 C s 220 -0.432722 19 H s
82 0.390242 6 C px 212 -0.390599 15 H s
Vector 63 Occ=0.000000D+00 E= 1.475032D-01
MO Center= -1.2D+00, 3.4D-01, 9.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.146248 15 H s 214 -1.140381 16 H s
9 1.025819 1 C pz 51 0.838330 4 C s
218 -0.721879 18 H s 220 0.618664 19 H s
81 -0.585270 6 C s 96 0.475596 7 C s
111 -0.462165 8 N s 171 0.383572 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488558D-01
MO Center= -1.6D-01, -4.8D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.112785 8 N s 220 -1.092219 19 H s
214 -0.942197 16 H s 81 0.909070 6 C s
51 -0.796643 4 C s 9 0.718333 1 C pz
83 -0.715329 6 C py 218 0.696529 18 H s
171 -0.657952 12 N s 98 0.634960 7 C py
Vector 65 Occ=0.000000D+00 E= 1.679004D-01
MO Center= 8.5D-01, 4.5D-01, 4.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.372036 2 C px 67 1.236569 5 C px
7 1.025862 1 C px 218 0.947101 18 H s
6 0.924970 1 C s 53 -0.774148 4 C py
38 0.755465 3 C py 83 0.756459 6 C py
98 -0.732237 7 C py 222 -0.599535 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692353D-01
MO Center= -5.4D-02, 6.2D-02, -9.1D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.900961 2 C s 66 1.751351 5 C s
36 -0.939038 3 C s 7 -0.880775 1 C px
96 -0.870604 7 C s 81 -0.731447 6 C s
82 -0.671791 6 C px 6 -0.589226 1 C s
52 -0.579898 4 C px 171 0.571562 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026991D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066765 8 N py 82 0.930096 6 C px
98 0.873490 7 C py 6 -0.862702 1 C s
111 -0.761569 8 N s 141 0.748705 10 O s
97 0.720520 7 C px 126 0.687693 9 O s
68 0.655728 5 C py 22 -0.650466 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119872D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.963952 12 N s 173 0.919366 12 N py
186 -0.819588 13 O s 36 0.756778 3 C s
81 0.728223 6 C s 37 -0.675470 3 C px
201 -0.661819 14 O s 66 -0.629614 5 C s
6 0.618410 1 C s 187 -0.575571 13 O px
Vector 69 Occ=0.000000D+00 E= 2.320716D-01
MO Center= 2.0D-01, 2.0D-01, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965365 5 C s 22 1.622051 2 C px
36 -1.586015 3 C s 6 1.546494 1 C s
7 1.256497 1 C px 83 -1.253449 6 C py
52 -1.215663 4 C px 37 -1.175518 3 C px
21 -1.046322 2 C s 67 -0.911990 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407362D-01
MO Center= 2.3D-01, -4.1D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.918763 7 C s 82 1.367357 6 C px
36 -1.054598 3 C s 97 1.011342 7 C px
81 -0.901627 6 C s 53 -0.798943 4 C py
218 0.793387 18 H s 51 0.745444 4 C s
66 -0.728383 5 C s 52 -0.721275 4 C px
Vector 71 Occ=0.000000D+00 E= 2.612647D-01
MO Center= 1.5D-01, 7.3D-01, -2.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.588055 5 C s 96 -1.404981 7 C s
82 -0.949957 6 C px 38 -0.757446 3 C py
201 0.737196 14 O s 156 -0.667789 11 O s
172 -0.647586 12 N px 22 -0.629805 2 C px
98 0.617291 7 C py 173 -0.610463 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741285D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.859579 3 C s 52 1.088303 4 C px
96 -0.860121 7 C s 114 0.861146 8 N pz
126 0.859228 9 O s 23 -0.835214 2 C py
112 0.773693 8 N px 66 -0.749108 5 C s
141 -0.710828 10 O s 81 -0.646172 6 C s
Vector 73 Occ=0.000000D+00 E= 3.403927D-01
MO Center= 6.2D-01, -4.0D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633653 6 C s 97 -1.730896 7 C px
51 -1.569784 4 C s 23 1.549085 2 C py
68 1.474019 5 C py 36 -1.212626 3 C s
37 1.050758 3 C px 83 0.818973 6 C py
113 -0.761372 8 N py 141 -0.733572 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718398D-01
MO Center= 2.6D-03, -5.6D-02, -4.3D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953279 4 C s 22 3.030981 2 C px
81 3.007858 6 C s 66 -2.930866 5 C s
96 -2.939264 7 C s 67 2.870395 5 C px
36 -2.673120 3 C s 37 -2.674924 3 C px
83 2.485561 6 C py 98 -2.437545 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820454D-01
MO Center= -1.7D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.569499 2 C s 38 3.001272 3 C py
22 2.616213 2 C px 66 -1.974748 5 C s
37 1.924502 3 C px 98 -1.783630 7 C py
23 1.674369 2 C py 52 1.682589 4 C px
53 -1.442733 4 C py 172 -1.403105 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873324D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.024904 7 C px 82 -2.893037 6 C px
23 2.861910 2 C py 68 -2.403712 5 C py
52 1.987119 4 C px 53 -1.692515 4 C py
37 1.578800 3 C px 98 1.462171 7 C py
83 -1.191034 6 C py 38 1.156004 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373869D-01
MO Center= 3.3D-01, -5.7D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425940 2 C pz 95 0.427461 7 C pz
50 0.417807 4 C pz 23 -0.410995 2 C py
37 -0.402739 3 C px 80 0.380734 6 C pz
35 0.368652 3 C pz 99 -0.366777 7 C pz
65 0.335512 5 C pz 97 0.324451 7 C px
Vector 78 Occ=0.000000D+00 E= 4.476736D-01
MO Center= -7.7D-01, 2.8D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.244979 7 C s 36 1.207057 3 C s
38 1.061156 3 C py 173 0.973706 12 N py
37 -0.879885 3 C px 113 0.872799 8 N py
98 0.810063 7 C py 97 0.805077 7 C px
8 0.594894 1 C py 23 -0.549693 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490097D-01
MO Center= 3.0D-01, -6.0D-02, -2.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.160548 2 C s 98 -0.788168 7 C py
96 0.781434 7 C s 22 0.725315 2 C px
66 0.577375 5 C s 113 -0.558967 8 N py
92 -0.525671 7 C s 36 0.518007 3 C s
38 0.519515 3 C py 32 -0.460469 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753608D-01
MO Center= 8.8D-01, -3.7D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.309748 5 C px 81 1.546714 6 C s
51 1.512664 4 C s 36 -1.389021 3 C s
156 -1.140363 11 O s 96 -1.089149 7 C s
53 -0.979007 4 C py 83 0.921118 6 C py
82 -0.846836 6 C px 21 0.613481 2 C s
Vector 81 Occ=0.000000D+00 E= 4.847306D-01
MO Center= -2.5D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.941555 5 C px 9 0.847233 1 C pz
96 -0.720024 7 C s 53 -0.641312 4 C py
51 0.634732 4 C s 38 0.591416 3 C py
81 0.572910 6 C s 98 0.453315 7 C py
82 -0.449864 6 C px 5 -0.443979 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.958990D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857716 7 C py 52 0.630729 4 C px
21 -0.532550 2 C s 96 0.513552 7 C s
38 -0.504502 3 C py 7 0.495853 1 C px
37 0.460787 3 C px 113 0.437623 8 N py
36 0.432043 3 C s 66 0.421835 5 C s
Vector 83 Occ=0.000000D+00 E= 5.110836D-01
MO Center= 5.5D-01, -2.0D-02, 5.5D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.617961 6 C pz 80 0.563088 6 C pz
51 -0.470050 4 C s 54 0.421877 4 C pz
52 0.394374 4 C px 35 -0.375023 3 C pz
81 -0.374882 6 C s 50 -0.371100 4 C pz
82 0.347039 6 C px 173 -0.337889 12 N py
center of mass
--------------
x = 0.03107571 y = -0.00876538 z = -0.06267075
moments of inertia (a.u.)
------------------
3187.906426542926 28.741532326835 7.143672894697
28.741532326835 1913.982392879551 -82.330002307002
7.143672894697 -82.330002307002 4910.576621727161
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.221945 -0.717243 -0.717243 2.656431
1 0 1 0 0.481581 0.288021 0.288021 -0.094460
1 0 0 1 0.032232 3.097584 3.097584 -6.162936
2 2 0 0 -52.216948 -519.264245 -519.264245 986.311541
2 1 1 0 4.645888 6.012063 6.012063 -7.378238
2 1 0 1 -0.668106 2.419066 2.419066 -5.506239
2 0 2 0 -71.562737 -819.525589 -819.525589 1567.488440
2 0 1 1 0.119672 -20.500652 -20.500652 41.120975
2 0 0 2 -58.686658 -54.858784 -54.858784 51.030909
Line search:
step= 1.00 grad=-6.5D-07 hess= 4.5D-07 energy= -754.983729 mode=accept
new step= 1.00 predicted energy= -754.983729
--------
Step 27
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29745577 -0.07405079 0.05495478
2 C 6.0000 -0.78997829 -0.02330176 -0.01389263
3 C 6.0000 -0.03969099 1.17887242 0.00974128
4 C 6.0000 1.35930429 1.23516183 -0.03346358
5 C 6.0000 2.10320653 0.04996977 -0.05325417
6 C 6.0000 1.42072502 -1.17490642 -0.05191729
7 C 6.0000 0.02395719 -1.18317761 -0.06656970
8 N 7.0000 -0.56701040 -2.54755945 -0.14471921
9 O 8.0000 -1.51015316 -2.72800563 -0.92846547
10 O 8.0000 -0.03851646 -3.42328642 0.55407406
11 O 8.0000 3.46490157 0.01406651 -0.07208740
12 N 7.0000 -0.70478242 2.50838943 0.07531404
13 O 8.0000 -1.85663328 2.56895124 0.52811704
14 O 8.0000 -0.04954954 3.48670914 -0.31853831
15 H 1.0000 -2.75115944 0.60394548 -0.68526662
16 H 1.0000 -2.64648689 0.27282109 1.04035197
17 H 1.0000 -2.66632586 -1.08790706 -0.13430157
18 H 1.0000 1.83545831 2.21947081 -0.05002073
19 H 1.0000 1.97315412 -2.11649988 -0.05013543
20 H 1.0000 3.80283157 0.93349023 -0.07446811
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2413942570
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6564311265 -0.0944599832 -6.1629355526
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 330.1
Time prior to 1st pass: 330.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837294007 -1.64D+03 1.44D-05 1.18D-06 331.0
d= 0,ls=0.0,diis 2 -754.9837275359 1.86D-06 1.21D-05 1.83D-05 332.0
d= 0,ls=0.0,diis 3 -754.9837294676 -1.93D-06 2.29D-06 6.14D-07 332.9
d= 0,ls=0.0,diis 4 -754.9837295313 -6.37D-08 3.93D-07 8.39D-09 333.9
Total DFT energy = -754.983729531259
One electron energy = -2791.999103045549
Coulomb energy = 1245.643340152241
Exchange-Corr. energy = -95.869360894978
Nuclear repulsion energy = 887.241394257027
Numeric. integr. density = 102.000016148608
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912355D+00
MO Center= -2.3D+00, -7.4D-02, 5.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136122D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351053 8 N s 111 0.243435 8 N s
122 0.232342 9 O s 137 0.233054 10 O s
126 0.194117 9 O s 141 0.189908 10 O s
106 -0.163751 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134452D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351252 12 N s 171 0.239767 12 N s
182 0.234011 13 O s 197 0.231077 14 O s
186 0.195817 13 O s 201 0.188674 14 O s
166 -0.163505 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009113D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469244 11 O s 152 0.437359 11 O s
151 -0.201076 11 O s 62 0.158976 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743418D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316417 9 O s 137 -0.314600 10 O s
126 0.300658 9 O s 141 -0.297570 10 O s
108 -0.217816 8 N px 110 -0.217219 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719306D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314073 13 O s 197 -0.314165 14 O s
201 -0.310197 14 O s 186 0.307820 13 O s
168 -0.267156 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357054D-01
MO Center= 2.9D-01, 3.3D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202775 7 C s 32 0.201072 3 C s
17 0.194130 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658842D-01
MO Center= 7.0D-02, 2.1D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226368 3 C s 92 -0.222477 7 C s
109 -0.168491 8 N py 169 -0.168857 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391841D-01
MO Center= 5.4D-01, -1.9D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225381 5 C s 17 -0.195190 2 C s
77 0.160742 6 C s 47 0.158331 4 C s
66 0.155982 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863194D-01
MO Center= -7.8D-01, -5.2D-02, -7.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206379 1 C s 6 0.201191 1 C s
111 -0.166447 8 N s 109 -0.164992 8 N py
171 -0.164643 12 N s 17 0.162986 2 C s
169 0.158639 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543343D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240967 4 C s 51 0.216844 4 C s
77 -0.215387 6 C s 64 0.208697 5 C py
81 -0.183277 6 C s 171 -0.179588 12 N s
33 0.150874 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273425D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247894 1 C s 2 0.231028 1 C s
18 -0.195235 2 C px 94 -0.173113 7 C py
34 0.156528 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776054D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267661 11 O px 93 0.188044 7 C px
154 0.181169 11 O py 81 0.168615 6 C s
62 -0.158928 5 C s 6 0.157031 1 C s
221 0.152843 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432209D-01
MO Center= -2.5D-01, 7.5D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318200 12 N s 186 -0.268441 13 O s
201 -0.261857 14 O s 167 0.204490 12 N s
111 -0.184793 8 N s 19 -0.183341 2 C py
141 0.175769 10 O s 197 -0.162841 14 O s
182 -0.160415 13 O s 32 -0.157882 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228940D-01
MO Center= 2.9D-01, -6.5D-01, -5.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261308 10 O s 111 0.245497 8 N s
126 -0.237505 9 O s 186 -0.185779 13 O s
63 -0.178252 5 C px 153 0.160992 11 O px
49 -0.157985 4 C py 107 0.156422 8 N s
109 -0.150309 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021992D-01
MO Center= -7.8D-02, -2.7D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.218675 8 N px 170 -0.177659 12 N pz
33 -0.175741 3 C px 110 -0.169195 8 N pz
125 -0.166010 9 O pz 48 0.164677 4 C px
64 0.160679 5 C py 126 0.156330 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888327D-01
MO Center= -2.9D-01, 3.2D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245023 12 N py 110 0.230888 8 N pz
201 0.200275 14 O s 108 -0.184247 8 N px
170 -0.177511 12 N pz 200 -0.156905 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834270D-01
MO Center= -1.9D-01, 1.8D+00, 2.5D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.332559 12 N pz 201 0.216808 14 O s
198 0.188450 14 O px 48 0.182947 4 C px
174 0.180046 12 N pz 185 0.171869 13 O pz
169 -0.154999 12 N py 33 -0.153756 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756741D-01
MO Center= -3.6D-01, -3.0D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.216410 9 O s 170 0.216608 12 N pz
109 0.214836 8 N py 19 0.180391 2 C py
123 -0.178131 9 O px 94 -0.172708 7 C py
186 -0.163606 13 O s 49 -0.160106 4 C py
110 0.156707 8 N pz 183 0.152865 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677123D-01
MO Center= 5.5D-02, -1.5D+00, 4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315998 10 O s 110 -0.268037 8 N pz
139 -0.214988 10 O py 126 -0.193094 9 O s
123 0.181389 9 O px 137 0.158010 10 O s
138 0.154366 10 O px 109 0.152441 8 N py
79 0.151396 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646093D-01
MO Center= 3.3D-02, -5.9D-01, -1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193780 9 O s 168 0.186509 12 N px
108 0.184926 8 N px 186 0.185473 13 O s
141 -0.180815 10 O s 78 -0.168921 6 C px
81 -0.163044 6 C s 183 -0.162896 13 O px
219 -0.153542 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498699D-01
MO Center= -3.9D-01, 1.6D+00, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256421 12 N px 201 -0.237050 14 O s
186 0.227946 13 O s 199 -0.228657 14 O py
183 -0.222083 13 O px 21 0.164906 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375470D-01
MO Center= 1.2D-01, -1.1D+00, -9.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.242867 8 N px 78 0.226236 6 C px
93 -0.213827 7 C px 125 -0.193655 9 O pz
153 0.187808 11 O px 140 -0.164811 10 O pz
19 -0.163589 2 C py 64 -0.155282 5 C py
63 -0.153969 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025880D-01
MO Center= 7.5D-01, 5.4D-02, -8.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260289 5 C pz 155 0.260007 11 O pz
5 0.184315 1 C pz 20 0.170138 2 C pz
159 0.168434 11 O pz 80 0.159167 6 C pz
50 0.155508 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922632D-01
MO Center= 9.9D-01, -1.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237383 6 C py 154 -0.211491 11 O py
4 0.191530 1 C py 49 0.185142 4 C py
64 -0.160671 5 C py 219 -0.161137 19 H s
153 0.158636 11 O px 217 0.157441 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819605D-01
MO Center= -3.7D-01, 9.9D-02, 5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333066 1 C pz 155 -0.277104 11 O pz
65 -0.212326 5 C pz 159 -0.186718 11 O pz
213 0.173755 16 H s 9 0.167308 1 C pz
20 0.151559 2 C pz 211 -0.151184 15 H s
Vector 40 Occ=2.000000D+00 E=-3.672400D-01
MO Center= -4.4D-01, 3.4D-03, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345200 2 C px 3 0.323620 1 C px
78 -0.200892 6 C px 7 0.184218 1 C px
93 0.170302 7 C px 51 0.156587 4 C s
49 -0.151984 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529641D-01
MO Center= -1.3D+00, -1.3D-01, -8.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355045 1 C py 215 -0.225050 17 H s
216 -0.186650 17 H s 33 0.183104 3 C px
8 0.171990 1 C py 48 -0.152027 4 C px
211 0.151067 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524054D-01
MO Center= 2.0D+00, -2.6D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.337065 11 O py 153 -0.221175 11 O px
64 -0.219170 5 C py 158 0.206841 11 O py
79 0.203486 6 C py 49 0.193537 4 C py
156 -0.193095 11 O s 51 -0.187196 4 C s
157 -0.168160 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226600D-01
MO Center= 5.1D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349114 11 O pz 159 0.252960 11 O pz
95 -0.224426 7 C pz 35 -0.211458 3 C pz
5 0.199351 1 C pz 20 -0.170794 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850167D-01
MO Center= -3.1D-01, 4.8D-01, 3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.280827 13 O pz 95 0.217309 7 C pz
35 -0.212790 3 C pz 200 -0.206354 14 O pz
50 -0.195745 4 C pz 189 0.195335 13 O pz
80 0.185826 6 C pz 123 0.173210 9 O px
183 0.165005 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835979D-01
MO Center= -4.8D-01, -2.0D+00, -7.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361593 10 O px 125 0.310713 9 O pz
140 -0.261771 10 O pz 142 0.244607 10 O px
129 0.220594 9 O pz 123 -0.210269 9 O px
144 -0.184144 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802455D-01
MO Center= -6.5D-01, 1.4D+00, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.358094 14 O pz 185 -0.324707 13 O pz
204 0.250220 14 O pz 198 0.232775 14 O px
189 -0.227552 13 O pz 123 0.186125 9 O px
140 0.174770 10 O pz 202 0.156715 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700889D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321848 9 O py 184 -0.297290 13 O py
199 -0.258936 14 O py 139 0.229298 10 O py
128 0.225045 9 O py 188 -0.206018 13 O py
203 -0.182100 14 O py 36 -0.168507 3 C s
143 0.165097 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600565D-01
MO Center= -6.3D-01, -1.9D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.295100 9 O py 139 0.285408 10 O py
199 0.273582 14 O py 128 0.210379 9 O py
184 0.206324 13 O py 143 0.205207 10 O py
198 -0.204256 14 O px 203 0.194396 14 O py
94 0.180156 7 C py 34 0.168314 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448070D-01
MO Center= -9.0D-01, 1.8D+00, 8.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.449200 13 O py 198 0.341187 14 O px
188 0.304531 13 O py 202 0.236751 14 O px
124 0.190983 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435567D-01
MO Center= -3.1D-01, -1.5D+00, -5.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.326906 9 O py 138 -0.262306 10 O px
139 -0.225496 10 O py 128 0.221708 9 O py
140 -0.216078 10 O pz 80 0.203663 6 C pz
142 -0.180320 10 O px 184 -0.170692 13 O py
125 -0.163593 9 O pz 144 -0.150921 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303741D-01
MO Center= 9.7D-01, -3.8D-02, -5.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338551 11 O pz 20 0.294660 2 C pz
159 0.267310 11 O pz 65 -0.242585 5 C pz
50 -0.226428 4 C pz 24 0.206649 2 C pz
80 -0.184443 6 C pz 54 -0.177892 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305099D-01
MO Center= -1.9D-01, 7.9D-01, 7.9D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.318702 12 N pz 185 -0.270676 13 O pz
200 -0.253907 14 O pz 54 -0.241644 4 C pz
80 0.241098 6 C pz 84 0.239507 6 C pz
174 0.238909 12 N pz 50 -0.228328 4 C pz
189 -0.223844 13 O pz 204 -0.214814 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217459D-01
MO Center= -6.8D-01, -1.1D+00, -7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303546 8 N pz 108 -0.262998 8 N px
114 0.255500 8 N pz 140 -0.240317 10 O pz
125 -0.234071 9 O pz 170 0.228762 12 N pz
20 -0.223784 2 C pz 24 -0.211911 2 C pz
123 0.204389 9 O px 144 -0.197580 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.584125D-02
MO Center= 3.2D-01, -4.3D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418786 7 C pz 95 0.395784 7 C pz
54 0.360107 4 C pz 50 0.282845 4 C pz
24 -0.224117 2 C pz 65 -0.214137 5 C pz
69 -0.211829 5 C pz 20 -0.199281 2 C pz
110 -0.194118 8 N pz 39 -0.190252 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.129375D-02
MO Center= 4.5D-01, 6.1D-01, 6.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.364166 5 C pz 39 0.361266 3 C pz
65 -0.355191 5 C pz 35 0.338376 3 C pz
84 0.326380 6 C pz 24 -0.285479 2 C pz
170 -0.280912 12 N pz 20 -0.271730 2 C pz
80 0.251759 6 C pz 174 -0.216178 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.331618D-03
MO Center= 3.5D+00, 1.1D+00, -7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285221 20 H s 156 -0.957807 11 O s
53 -0.576879 4 C py 218 0.491131 18 H s
158 -0.434773 11 O py 66 -0.354399 5 C s
154 -0.305511 11 O py 67 0.288108 5 C px
68 -0.249851 5 C py 38 0.186387 3 C py
Vector 57 Occ=0.000000D+00 E= 2.891158D-02
MO Center= 4.1D-01, 2.2D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810242 8 N s 171 0.792243 12 N s
96 -0.634328 7 C s 218 0.633798 18 H s
220 0.604759 19 H s 66 -0.561070 5 C s
36 -0.532818 3 C s 6 0.529537 1 C s
156 0.325695 11 O s 51 -0.317611 4 C s
Vector 58 Occ=0.000000D+00 E= 6.898544D-02
MO Center= 4.8D-01, 8.8D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.577286 16 H s 69 0.452371 5 C pz
54 -0.431679 4 C pz 84 -0.427019 6 C pz
39 0.357198 3 C pz 65 0.356554 5 C pz
99 0.332865 7 C pz 9 -0.325084 1 C pz
218 0.305409 18 H s 80 -0.285231 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.342491D-02
MO Center= 8.0D-02, 3.3D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.953585 18 H s 212 0.852585 15 H s
6 -0.791312 1 C s 111 -0.694390 8 N s
171 0.557678 12 N s 220 -0.557387 19 H s
53 -0.498407 4 C py 51 -0.484678 4 C s
81 0.385802 6 C s 83 -0.373780 6 C py
Vector 60 Occ=0.000000D+00 E= 9.373899D-02
MO Center= 3.0D-01, -4.6D-01, -5.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.328979 19 H s 6 -1.049965 1 C s
83 0.752453 6 C py 171 -0.697805 12 N s
38 0.641769 3 C py 216 0.574071 17 H s
218 0.573138 18 H s 82 -0.536538 6 C px
214 0.505942 16 H s 212 0.468985 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048891D-01
MO Center= -1.3D+00, 1.9D-01, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.585549 1 C s 212 -1.111915 15 H s
214 -1.003289 16 H s 111 -0.865074 8 N s
218 0.773319 18 H s 8 0.468279 1 C py
21 -0.412118 2 C s 7 -0.405129 1 C px
53 -0.382014 4 C py 171 -0.381680 12 N s
Vector 62 Occ=0.000000D+00 E= 1.390178D-01
MO Center= -1.7D+00, -3.2D-01, -7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.593244 17 H s 6 -0.935486 1 C s
96 0.909657 7 C s 8 0.893956 1 C py
171 0.880035 12 N s 36 -0.754254 3 C s
51 0.475423 4 C s 220 -0.432154 19 H s
82 0.390067 6 C px 212 -0.390570 15 H s
Vector 63 Occ=0.000000D+00 E= 1.475020D-01
MO Center= -1.2D+00, 3.4D-01, 9.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.146252 15 H s 214 -1.140369 16 H s
9 1.025776 1 C pz 51 0.838395 4 C s
218 -0.721906 18 H s 220 0.618771 19 H s
81 -0.585248 6 C s 96 0.475346 7 C s
111 -0.462154 8 N s 171 0.383160 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488597D-01
MO Center= -1.6D-01, -4.8D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.112857 8 N s 220 -1.092502 19 H s
214 -0.942159 16 H s 81 0.909113 6 C s
51 -0.796704 4 C s 9 0.718366 1 C pz
83 -0.715320 6 C py 218 0.696530 18 H s
171 -0.657535 12 N s 98 0.634918 7 C py
Vector 65 Occ=0.000000D+00 E= 1.678954D-01
MO Center= 8.6D-01, 4.5D-01, 4.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.370983 2 C px 67 1.236917 5 C px
7 1.022874 1 C px 218 0.947276 18 H s
6 0.922907 1 C s 53 -0.773019 4 C py
38 0.755476 3 C py 83 0.756044 6 C py
98 -0.733333 7 C py 222 -0.599506 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692348D-01
MO Center= -6.1D-02, 6.1D-02, -8.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.902118 2 C s 66 1.751138 5 C s
36 -0.938701 3 C s 7 -0.884256 1 C px
96 -0.870526 7 C s 81 -0.732487 6 C s
82 -0.671395 6 C px 6 -0.592360 1 C s
52 -0.578986 4 C px 171 0.571606 12 N s
Vector 67 Occ=0.000000D+00 E= 2.027080D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066778 8 N py 82 0.930378 6 C px
98 0.873591 7 C py 6 -0.862211 1 C s
111 -0.761477 8 N s 141 0.748688 10 O s
97 0.720506 7 C px 126 0.687682 9 O s
68 0.655831 5 C py 22 -0.650321 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119778D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.963843 12 N s 173 0.919293 12 N py
186 -0.819580 13 O s 36 0.756778 3 C s
81 0.728004 6 C s 37 -0.675598 3 C px
201 -0.661727 14 O s 66 -0.629394 5 C s
6 0.618899 1 C s 187 -0.575571 13 O px
Vector 69 Occ=0.000000D+00 E= 2.320674D-01
MO Center= 2.0D-01, 2.0D-01, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965255 5 C s 22 1.622103 2 C px
36 -1.586665 3 C s 6 1.546499 1 C s
7 1.256541 1 C px 83 -1.253329 6 C py
52 -1.216075 4 C px 37 -1.175691 3 C px
21 -1.046258 2 C s 67 -0.911761 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407405D-01
MO Center= 2.3D-01, -4.1D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.918161 7 C s 82 1.366908 6 C px
36 -1.054566 3 C s 97 1.011200 7 C px
81 -0.901220 6 C s 53 -0.799133 4 C py
218 0.793541 18 H s 51 0.745569 4 C s
66 -0.728200 5 C s 52 -0.721276 4 C px
Vector 71 Occ=0.000000D+00 E= 2.612596D-01
MO Center= 1.5D-01, 7.3D-01, -2.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.588475 5 C s 96 -1.405875 7 C s
82 -0.950422 6 C px 38 -0.757573 3 C py
201 0.736974 14 O s 156 -0.667668 11 O s
172 -0.647484 12 N px 22 -0.629665 2 C px
98 0.617271 7 C py 173 -0.610306 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741335D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.859236 3 C s 52 1.088261 4 C px
96 -0.859844 7 C s 114 0.861204 8 N pz
126 0.859195 9 O s 23 -0.835044 2 C py
112 0.773702 8 N px 66 -0.748670 5 C s
141 -0.710945 10 O s 81 -0.646897 6 C s
Vector 73 Occ=0.000000D+00 E= 3.403952D-01
MO Center= 6.2D-01, -4.0D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633388 6 C s 97 -1.730584 7 C px
51 -1.570280 4 C s 23 1.549079 2 C py
68 1.474125 5 C py 36 -1.212319 3 C s
37 1.051115 3 C px 83 0.819082 6 C py
113 -0.761519 8 N py 141 -0.733607 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718400D-01
MO Center= 2.6D-03, -5.6D-02, -4.3D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953451 4 C s 22 3.030430 2 C px
81 3.008267 6 C s 66 -2.930540 5 C s
96 -2.939549 7 C s 67 2.870569 5 C px
36 -2.672728 3 C s 37 -2.674899 3 C px
83 2.485261 6 C py 98 -2.436834 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820429D-01
MO Center= -1.7D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.569654 2 C s 38 3.001664 3 C py
22 2.616782 2 C px 66 -1.975221 5 C s
37 1.923883 3 C px 98 -1.783886 7 C py
23 1.674152 2 C py 52 1.682402 4 C px
53 -1.443391 4 C py 172 -1.402911 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873301D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.024925 7 C px 82 -2.892921 6 C px
23 2.862157 2 C py 68 -2.403533 5 C py
52 1.987386 4 C px 53 -1.691820 4 C py
37 1.579279 3 C px 98 1.463037 7 C py
83 -1.191615 6 C py 38 1.155369 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373874D-01
MO Center= 3.3D-01, -5.6D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425916 2 C pz 95 0.427345 7 C pz
50 0.418003 4 C pz 23 -0.410883 2 C py
37 -0.402536 3 C px 80 0.380665 6 C pz
35 0.368778 3 C pz 99 -0.366661 7 C pz
65 0.335578 5 C pz 97 0.324324 7 C px
Vector 78 Occ=0.000000D+00 E= 4.476723D-01
MO Center= -7.7D-01, 2.9D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.238903 7 C s 36 1.211289 3 C s
38 1.064849 3 C py 173 0.976982 12 N py
37 -0.880112 3 C px 113 0.868723 8 N py
97 0.806425 7 C px 98 0.804459 7 C py
8 0.594526 1 C py 23 -0.550591 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490100D-01
MO Center= 3.0D-01, -7.2D-02, -2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.159196 2 C s 96 0.790391 7 C s
98 -0.793707 7 C py 22 0.724285 2 C px
66 0.577652 5 C s 113 -0.565244 8 N py
92 -0.527783 7 C s 38 0.512237 3 C py
36 0.509225 3 C s 32 -0.457785 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753602D-01
MO Center= 8.8D-01, -3.7D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.309698 5 C px 81 1.546606 6 C s
51 1.512579 4 C s 36 -1.388631 3 C s
156 -1.140349 11 O s 96 -1.089323 7 C s
53 -0.979071 4 C py 83 0.921036 6 C py
82 -0.846744 6 C px 21 0.613502 2 C s
Vector 81 Occ=0.000000D+00 E= 4.847299D-01
MO Center= -2.5D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.941624 5 C px 9 0.847235 1 C pz
96 -0.720100 7 C s 53 -0.641347 4 C py
51 0.634771 4 C s 38 0.591418 3 C py
81 0.572925 6 C s 98 0.453332 7 C py
82 -0.449880 6 C px 5 -0.443980 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.958992D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857350 7 C py 52 0.630364 4 C px
21 -0.532737 2 C s 96 0.513776 7 C s
38 -0.504909 3 C py 7 0.495944 1 C px
37 0.460067 3 C px 113 0.437643 8 N py
36 0.432470 3 C s 66 0.421890 5 C s
Vector 83 Occ=0.000000D+00 E= 5.110844D-01
MO Center= 5.5D-01, -2.0D-02, 5.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.617891 6 C pz 80 0.563128 6 C pz
51 -0.470135 4 C s 54 0.421808 4 C pz
52 0.394211 4 C px 35 -0.374998 3 C pz
81 -0.375049 6 C s 50 -0.370947 4 C pz
82 0.347353 6 C px 173 -0.337895 12 N py
center of mass
--------------
x = 0.03107571 y = -0.00876538 z = -0.06267075
moments of inertia (a.u.)
------------------
3187.906426542926 28.741532326835 7.143672894697
28.741532326835 1913.982392879551 -82.330002307002
7.143672894697 -82.330002307002 4910.576621727161
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.221886 -0.717273 -0.717273 2.656431
1 0 1 0 0.480141 0.287300 0.287300 -0.094460
1 0 0 1 0.033044 3.097990 3.097990 -6.162936
2 2 0 0 -52.217165 -519.264353 -519.264353 986.311541
2 1 1 0 4.637777 6.008007 6.008007 -7.378238
2 1 0 1 -0.670700 2.417769 2.417769 -5.506239
2 0 2 0 -71.562284 -819.525362 -819.525362 1567.488440
2 0 1 1 0.117307 -20.501834 -20.501834 41.120975
2 0 0 2 -58.686979 -54.858944 -54.858944 51.030909
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341562 -0.139936 0.103849 -0.000004 -0.000038 -0.000031
2 C -1.492843 -0.044034 -0.026253 0.000036 -0.000007 0.000105
3 C -0.075005 2.227746 0.018408 -0.000000 -0.000033 0.000065
4 C 2.568713 2.334117 -0.063237 -0.000001 -0.000014 -0.000028
5 C 3.974484 0.094429 -0.100636 -0.000044 0.000003 -0.000117
6 C 2.684781 -2.220251 -0.098109 0.000021 -0.000022 0.000089
7 C 0.045273 -2.235881 -0.125799 -0.000034 0.000054 -0.000087
8 N -1.071494 -4.814189 -0.273480 0.000021 0.000001 0.000015
9 O -2.853776 -5.155183 -1.754545 -0.000020 -0.000013 0.000016
10 O -0.072786 -6.469073 1.047048 0.000001 -0.000013 -0.000012
11 O 6.547715 0.026582 -0.136225 0.000036 0.000001 0.000060
12 N -1.331846 4.740169 0.142323 -0.000034 0.000013 -0.000010
13 O -3.508528 4.854614 0.997996 0.000024 0.000006 -0.000005
14 O -0.093635 6.588925 -0.601950 0.000008 0.000000 -0.000004
15 H -5.198937 1.141291 -1.294966 -0.000006 -0.000010 0.000011
16 H -5.001135 0.515557 1.965980 -0.000003 0.000020 -0.000018
17 H -5.038625 -2.055846 -0.253793 0.000006 0.000015 -0.000035
18 H 3.468513 4.194192 -0.094525 -0.000001 0.000007 0.000033
19 H 3.728721 -3.999605 -0.094742 -0.000003 0.000019 -0.000009
20 H 7.186310 1.764041 -0.140724 -0.000002 0.000011 -0.000037
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 2.14 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -754.98372953 -4.5D-07 0.00003 0.00001 0.00216 0.00952 346.5
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 1.50990 0.00000
2 Stretch 1 15 1.10157 -0.00001
3 Stretch 1 16 1.10143 -0.00001
4 Stretch 1 17 1.09535 -0.00001
5 Stretch 2 3 1.41729 -0.00001
6 Stretch 2 7 1.41795 -0.00003
7 Stretch 3 4 1.40079 -0.00001
8 Stretch 3 12 1.48804 0.00002
9 Stretch 4 5 1.39945 -0.00002
10 Stretch 4 18 1.09355 0.00001
11 Stretch 5 6 1.40218 -0.00001
12 Stretch 5 11 1.36230 0.00003
13 Stretch 6 7 1.39687 0.00002
14 Stretch 6 19 1.09169 -0.00002
15 Stretch 7 8 1.48892 0.00002
16 Stretch 8 9 1.23949 0.00001
17 Stretch 8 10 1.23876 0.00000
18 Stretch 11 20 0.97956 0.00001
19 Stretch 12 13 1.23914 -0.00002
20 Stretch 12 14 1.24160 0.00001
21 Bend 1 2 3 123.79895 0.00001
22 Bend 1 2 7 123.18212 -0.00001
23 Bend 2 1 15 111.09297 0.00000
24 Bend 2 1 16 110.27880 0.00001
25 Bend 2 1 17 111.06653 -0.00000
26 Bend 2 3 4 124.21309 0.00000
27 Bend 2 3 12 121.46527 0.00002
28 Bend 2 7 6 124.66300 0.00000
29 Bend 2 7 8 121.58006 0.00000
30 Bend 3 2 7 112.99076 -0.00000
31 Bend 3 4 5 119.82082 0.00001
32 Bend 3 4 18 118.13147 -0.00001
33 Bend 3 12 13 118.37527 0.00001
34 Bend 3 12 14 117.01079 -0.00001
35 Bend 4 3 12 114.32050 -0.00002
36 Bend 4 5 6 118.75510 -0.00000
37 Bend 4 5 11 123.63135 -0.00001
38 Bend 5 4 18 122.04770 -0.00000
39 Bend 5 6 7 119.46268 -0.00001
40 Bend 5 6 19 120.47421 0.00000
41 Bend 5 11 20 108.67045 -0.00000
42 Bend 6 5 11 117.61349 0.00001
43 Bend 6 7 8 113.75694 -0.00000
44 Bend 7 6 19 120.05996 0.00001
45 Bend 7 8 9 117.94382 0.00001
46 Bend 7 8 10 116.67094 0.00000
47 Bend 9 8 10 125.33853 -0.00001
48 Bend 13 12 14 124.60852 0.00000
49 Bend 15 1 16 106.07106 -0.00001
50 Bend 15 1 17 108.35391 -0.00001
51 Bend 16 1 17 109.83802 0.00001
52 Torsion 1 2 3 4 179.00137 0.00002
53 Torsion 1 2 3 12 -1.41032 0.00001
54 Torsion 1 2 7 6 -176.06433 -0.00002
55 Torsion 1 2 7 8 3.95476 -0.00002
56 Torsion 2 3 4 5 -2.43776 -0.00000
57 Torsion 2 3 4 18 177.60239 0.00000
58 Torsion 2 3 12 13 22.64711 0.00001
59 Torsion 2 3 12 14 -158.16081 0.00001
60 Torsion 2 7 6 5 -3.40727 -0.00001
61 Torsion 2 7 6 19 177.23480 0.00000
62 Torsion 2 7 8 9 44.19182 -0.00001
63 Torsion 2 7 8 10 -138.15978 -0.00000
64 Torsion 3 2 1 15 50.51375 -0.00001
65 Torsion 3 2 1 16 -66.79840 -0.00000
66 Torsion 3 2 1 17 171.19440 -0.00002
67 Torsion 3 2 7 6 2.06975 -0.00000
68 Torsion 3 2 7 8 -177.91116 -0.00001
69 Torsion 3 4 5 6 1.06583 -0.00001
70 Torsion 3 4 5 11 -178.83958 0.00000
71 Torsion 4 3 2 7 0.88064 0.00001
72 Torsion 4 3 12 13 -157.72649 -0.00000
73 Torsion 4 3 12 14 21.46559 -0.00001
74 Torsion 4 5 6 7 1.67540 0.00002
75 Torsion 4 5 6 19 -178.96938 0.00001
76 Torsion 4 5 11 20 -0.32562 -0.00002
77 Torsion 5 4 3 12 177.94759 0.00001
78 Torsion 5 6 7 8 176.57496 -0.00001
79 Torsion 6 5 4 18 -178.97594 -0.00001
80 Torsion 6 5 11 20 179.76796 -0.00001
81 Torsion 6 7 8 9 -135.79102 -0.00002
82 Torsion 6 7 8 10 41.85737 -0.00001
83 Torsion 7 2 1 15 -131.55338 0.00001
84 Torsion 7 2 1 16 111.13446 0.00001
85 Torsion 7 2 1 17 -10.87274 -0.00000
86 Torsion 7 2 3 12 -179.53105 -0.00001
87 Torsion 7 6 5 11 -178.41348 0.00000
88 Torsion 8 7 6 19 -2.78297 0.00001
89 Torsion 11 5 4 18 1.11865 -0.00000
90 Torsion 11 5 6 19 0.94173 -0.00001
91 Torsion 12 3 4 18 -2.01225 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 336.7
Time prior to 1st pass: 336.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837253203 -1.64D+03 3.18D-05 1.74D-05 337.6
d= 0,ls=0.0,diis 2 -754.9837298052 -4.48D-06 4.62D-06 4.13D-07 338.5
d= 0,ls=0.0,diis 3 -754.9837297829 2.24D-08 3.60D-06 6.66D-07 339.5
Total DFT energy = -754.983729782889
One electron energy = -2791.999752231919
Coulomb energy = 1245.643808699718
Exchange-Corr. energy = -95.869359123539
Nuclear repulsion energy = 887.241572872851
Numeric. integr. density = 102.000016041067
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912361D+00
MO Center= -2.3D+00, -7.4D-02, 5.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136123D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351067 8 N s 111 0.243505 8 N s
122 0.232322 9 O s 137 0.233043 10 O s
126 0.194090 9 O s 141 0.189908 10 O s
106 -0.163759 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134444D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351242 12 N s 171 0.239678 12 N s
182 0.234044 13 O s 197 0.231077 14 O s
186 0.195859 13 O s 201 0.188653 14 O s
166 -0.163498 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009124D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469246 11 O s 152 0.437361 11 O s
151 -0.201077 11 O s 62 0.158978 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743352D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316409 9 O s 137 -0.314598 10 O s
126 0.300630 9 O s 141 -0.297551 10 O s
108 -0.217730 8 N px 110 -0.217268 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719300D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314066 13 O s 197 -0.314165 14 O s
201 -0.310265 14 O s 186 0.307875 13 O s
168 -0.267351 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356989D-01
MO Center= 2.9D-01, -7.1D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202869 7 C s 32 0.200971 3 C s
17 0.194124 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658749D-01
MO Center= 7.0D-02, 2.1D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226387 3 C s 92 -0.222464 7 C s
109 -0.168577 8 N py 169 -0.168763 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391803D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225385 5 C s 17 -0.195188 2 C s
77 0.160866 6 C s 47 0.158189 4 C s
66 0.155985 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863124D-01
MO Center= -7.8D-01, -5.2D-02, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206406 1 C s 6 0.201210 1 C s
111 -0.166453 8 N s 109 -0.164989 8 N py
171 -0.164599 12 N s 17 0.162977 2 C s
169 0.158626 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543260D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241004 4 C s 51 0.216896 4 C s
77 -0.215355 6 C s 64 0.208704 5 C py
81 -0.183234 6 C s 171 -0.179685 12 N s
33 0.150853 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273423D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247840 1 C s 2 0.231004 1 C s
18 -0.195214 2 C px 94 -0.173077 7 C py
34 0.156572 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776121D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267691 11 O px 93 0.188069 7 C px
154 0.181165 11 O py 81 0.168608 6 C s
62 -0.158889 5 C s 6 0.157052 1 C s
221 0.152852 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432193D-01
MO Center= -2.5D-01, 7.5D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318218 12 N s 186 -0.268550 13 O s
201 -0.261877 14 O s 167 0.204523 12 N s
111 -0.184710 8 N s 19 -0.183306 2 C py
141 0.175690 10 O s 197 -0.162853 14 O s
182 -0.160459 13 O s 32 -0.157876 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228752D-01
MO Center= 2.9D-01, -6.5D-01, -5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261519 10 O s 111 0.245734 8 N s
126 -0.237723 9 O s 186 -0.185742 13 O s
63 -0.178211 5 C px 153 0.160986 11 O px
49 -0.157943 4 C py 107 0.156553 8 N s
109 -0.150410 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021825D-01
MO Center= -7.8D-02, -2.7D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219078 8 N px 170 -0.177250 12 N pz
33 -0.175718 3 C px 110 -0.169677 8 N pz
125 -0.166088 9 O pz 48 0.164706 4 C px
64 0.160726 5 C py 126 0.156051 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888218D-01
MO Center= -2.9D-01, 3.2D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245017 12 N py 110 0.230528 8 N pz
201 0.200368 14 O s 108 -0.183952 8 N px
170 -0.178395 12 N pz 200 -0.157134 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834264D-01
MO Center= -1.9D-01, 1.8D+00, 4.5D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.332992 12 N pz 201 0.216844 14 O s
198 0.188417 14 O px 48 0.182815 4 C px
174 0.180272 12 N pz 185 0.172192 13 O pz
169 -0.155157 12 N py 33 -0.153771 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756805D-01
MO Center= -3.6D-01, -3.5D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.216468 9 O s 109 0.215224 8 N py
170 0.215921 12 N pz 19 0.180455 2 C py
123 -0.178141 9 O px 94 -0.172897 7 C py
186 -0.163188 13 O s 49 -0.160207 4 C py
110 0.156809 8 N pz 183 0.152392 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677111D-01
MO Center= 5.4D-02, -1.5D+00, 4.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315953 10 O s 110 -0.268013 8 N pz
139 -0.215049 10 O py 126 -0.193255 9 O s
123 0.181471 9 O px 137 0.157983 10 O s
138 0.154174 10 O px 109 0.152342 8 N py
79 0.151456 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646106D-01
MO Center= 3.4D-02, -5.9D-01, -1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193896 9 O s 168 0.186490 12 N px
108 0.184695 8 N px 186 0.185443 13 O s
141 -0.180812 10 O s 78 -0.169024 6 C px
81 -0.163009 6 C s 183 -0.163099 13 O px
219 -0.153559 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498727D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256412 12 N px 201 -0.237097 14 O s
186 0.227932 13 O s 199 -0.228812 14 O py
183 -0.222389 13 O px 21 0.164978 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375440D-01
MO Center= 1.2D-01, -1.1D+00, -9.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243005 8 N px 78 0.226141 6 C px
93 -0.213798 7 C px 125 -0.193794 9 O pz
153 0.187797 11 O px 140 -0.164848 10 O pz
19 -0.163668 2 C py 64 -0.155258 5 C py
63 -0.153992 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025861D-01
MO Center= 7.5D-01, 5.4D-02, -9.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260319 5 C pz 155 0.260083 11 O pz
5 0.184304 1 C pz 20 0.170115 2 C pz
159 0.168484 11 O pz 80 0.159195 6 C pz
50 0.155490 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922532D-01
MO Center= 9.9D-01, -1.2D-01, -4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237266 6 C py 154 -0.211683 11 O py
4 0.191516 1 C py 49 0.185051 4 C py
64 -0.160563 5 C py 219 -0.161094 19 H s
153 0.158679 11 O px 217 0.157397 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819768D-01
MO Center= -3.7D-01, 9.9D-02, 5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333018 1 C pz 155 -0.277058 11 O pz
65 -0.212276 5 C pz 159 -0.186684 11 O pz
213 0.173423 16 H s 9 0.167280 1 C pz
20 0.151537 2 C pz 211 -0.151745 15 H s
Vector 40 Occ=2.000000D+00 E=-3.672347D-01
MO Center= -4.4D-01, 4.0D-03, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345190 2 C px 3 0.323546 1 C px
78 -0.200748 6 C px 7 0.184188 1 C px
93 0.170150 7 C px 51 0.156520 4 C s
49 -0.152082 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529475D-01
MO Center= -1.3D+00, -1.4D-01, -8.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355345 1 C py 215 -0.225279 17 H s
216 -0.186893 17 H s 33 0.182892 3 C px
8 0.172110 1 C py 48 -0.151540 4 C px
211 0.150867 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524103D-01
MO Center= 2.0D+00, -2.6D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.337486 11 O py 153 -0.221392 11 O px
64 -0.219226 5 C py 158 0.207097 11 O py
79 0.203365 6 C py 49 0.193409 4 C py
156 -0.193295 11 O s 51 -0.187213 4 C s
157 -0.168323 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226648D-01
MO Center= 5.1D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349078 11 O pz 159 0.252936 11 O pz
95 -0.224520 7 C pz 35 -0.211350 3 C pz
5 0.199205 1 C pz 20 -0.170822 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850104D-01
MO Center= -3.2D-01, 4.9D-01, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.282077 13 O pz 95 0.217119 7 C pz
35 -0.212683 3 C pz 200 -0.207102 14 O pz
50 -0.195697 4 C pz 189 0.196211 13 O pz
80 0.185669 6 C pz 123 0.172452 9 O px
183 0.164795 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835814D-01
MO Center= -4.9D-01, -2.0D+00, -7.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361655 10 O px 125 0.311000 9 O pz
140 -0.262080 10 O pz 142 0.244649 10 O px
129 0.220791 9 O pz 123 -0.210877 9 O px
144 -0.184370 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802393D-01
MO Center= -6.5D-01, 1.4D+00, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.358203 14 O pz 185 -0.324140 13 O pz
204 0.250283 14 O pz 198 0.232449 14 O px
189 -0.227153 13 O pz 123 0.186204 9 O px
140 0.174694 10 O pz 202 0.156500 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700833D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321850 9 O py 184 -0.297003 13 O py
199 -0.258911 14 O py 139 0.229421 10 O py
128 0.225054 9 O py 188 -0.205814 13 O py
203 -0.182064 14 O py 36 -0.168734 3 C s
143 0.165193 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600511D-01
MO Center= -6.3D-01, -1.9D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.295253 9 O py 139 0.285204 10 O py
199 0.273664 14 O py 128 0.210478 9 O py
184 0.206304 13 O py 143 0.205080 10 O py
198 -0.204314 14 O px 203 0.194439 14 O py
94 0.180121 7 C py 34 0.168339 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448049D-01
MO Center= -9.0D-01, 1.8D+00, 9.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.450953 13 O py 198 0.342723 14 O px
188 0.305712 13 O py 202 0.237773 14 O px
124 0.187677 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435587D-01
MO Center= -3.1D-01, -1.6D+00, -6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328583 9 O py 138 -0.263468 10 O px
139 -0.226237 10 O py 128 0.222858 9 O py
140 -0.217127 10 O pz 80 0.204236 6 C pz
142 -0.181144 10 O px 184 -0.166648 13 O py
125 -0.163931 9 O pz 144 -0.151680 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303700D-01
MO Center= 9.6D-01, -3.9D-02, -5.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338456 11 O pz 20 0.294640 2 C pz
159 0.267236 11 O pz 65 -0.242540 5 C pz
50 -0.226597 4 C pz 24 0.206638 2 C pz
80 -0.184167 6 C pz 54 -0.178018 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305034D-01
MO Center= -1.9D-01, 7.9D-01, -6.1D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.318650 12 N pz 185 -0.270642 13 O pz
200 -0.253856 14 O pz 54 -0.241731 4 C pz
80 0.241161 6 C pz 84 0.239580 6 C pz
174 0.238832 12 N pz 50 -0.228377 4 C pz
189 -0.223821 13 O pz 204 -0.214802 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217460D-01
MO Center= -6.8D-01, -1.1D+00, -7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303312 8 N pz 108 -0.262955 8 N px
114 0.255285 8 N pz 140 -0.240147 10 O pz
125 -0.233894 9 O pz 170 0.229198 12 N pz
20 -0.223877 2 C pz 24 -0.212094 2 C pz
123 0.204376 9 O px 144 -0.197448 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.584171D-02
MO Center= 3.2D-01, -4.3D-01, -6.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418718 7 C pz 95 0.395807 7 C pz
54 0.360050 4 C pz 50 0.282814 4 C pz
24 -0.225372 2 C pz 65 -0.215571 5 C pz
69 -0.213286 5 C pz 20 -0.200489 2 C pz
110 -0.194144 8 N pz 39 -0.188628 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.127802D-02
MO Center= 4.5D-01, 6.1D-01, 6.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.362033 3 C pz 69 -0.363334 5 C pz
65 -0.354331 5 C pz 35 0.339064 3 C pz
84 0.327159 6 C pz 24 -0.284399 2 C pz
170 -0.281778 12 N pz 20 -0.270807 2 C pz
80 0.252331 6 C pz 174 -0.216926 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.333926D-03
MO Center= 3.5D+00, 1.1D+00, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285218 20 H s 156 -0.957776 11 O s
53 -0.576849 4 C py 218 0.491162 18 H s
158 -0.434753 11 O py 66 -0.354466 5 C s
154 -0.305493 11 O py 67 0.288094 5 C px
68 -0.249837 5 C py 38 0.186269 3 C py
Vector 57 Occ=0.000000D+00 E= 2.891964D-02
MO Center= 4.1D-01, 2.4D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809861 8 N s 171 0.792616 12 N s
96 -0.634263 7 C s 218 0.633461 18 H s
220 0.604567 19 H s 66 -0.561076 5 C s
36 -0.532567 3 C s 6 0.529494 1 C s
156 0.326068 11 O s 51 -0.317338 4 C s
Vector 58 Occ=0.000000D+00 E= 6.897862D-02
MO Center= 4.8D-01, 8.9D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.577479 16 H s 69 0.452185 5 C pz
54 -0.431529 4 C pz 84 -0.426838 6 C pz
39 0.357162 3 C pz 65 0.356436 5 C pz
99 0.332575 7 C pz 9 -0.324980 1 C pz
218 0.307023 18 H s 80 -0.285118 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.345615D-02
MO Center= 8.0D-02, 3.3D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.950326 18 H s 212 0.852144 15 H s
6 -0.789825 1 C s 111 -0.694113 8 N s
171 0.559495 12 N s 220 -0.561992 19 H s
53 -0.496282 4 C py 51 -0.484483 4 C s
81 0.386864 6 C s 83 -0.376338 6 C py
Vector 60 Occ=0.000000D+00 E= 9.370048D-02
MO Center= 3.0D-01, -4.6D-01, -5.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.326793 19 H s 6 -1.052853 1 C s
83 0.750972 6 C py 171 -0.695315 12 N s
38 0.641179 3 C py 216 0.574415 17 H s
218 0.576330 18 H s 82 -0.536911 6 C px
214 0.506155 16 H s 212 0.472692 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048970D-01
MO Center= -1.3D+00, 1.9D-01, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.584752 1 C s 212 -1.110456 15 H s
214 -1.002971 16 H s 111 -0.865957 8 N s
218 0.774389 18 H s 8 0.467120 1 C py
21 -0.412451 2 C s 7 -0.405203 1 C px
53 -0.382830 4 C py 171 -0.381094 12 N s
Vector 62 Occ=0.000000D+00 E= 1.389795D-01
MO Center= -1.7D+00, -3.2D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.596313 17 H s 6 -0.934196 1 C s
96 0.908464 7 C s 8 0.894457 1 C py
171 0.877608 12 N s 36 -0.751455 3 C s
51 0.475586 4 C s 220 -0.435310 19 H s
82 0.390387 6 C px 212 -0.378903 15 H s
Vector 63 Occ=0.000000D+00 E= 1.475512D-01
MO Center= -1.2D+00, 3.2D-01, 8.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.142885 15 H s 214 -1.123844 16 H s
9 1.013983 1 C pz 51 0.846544 4 C s
218 -0.730416 18 H s 220 0.639640 19 H s
81 -0.599823 6 C s 111 -0.481703 8 N s
96 0.478159 7 C s 171 0.387646 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488590D-01
MO Center= -2.0D-01, -4.6D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.104289 8 N s 220 -1.079089 19 H s
214 -0.960504 16 H s 81 0.900945 6 C s
51 -0.787071 4 C s 9 0.734504 1 C pz
83 -0.706797 6 C py 218 0.687507 18 H s
171 -0.656536 12 N s 98 0.629518 7 C py
Vector 65 Occ=0.000000D+00 E= 1.678950D-01
MO Center= 8.6D-01, 4.5D-01, 4.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.371446 2 C px 67 1.237062 5 C px
7 1.024350 1 C px 218 0.946658 18 H s
6 0.924125 1 C s 53 -0.773429 4 C py
38 0.754819 3 C py 83 0.756963 6 C py
98 -0.733480 7 C py 222 -0.599653 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692287D-01
MO Center= -5.6D-02, 6.2D-02, -9.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.901905 2 C s 66 1.751280 5 C s
36 -0.938336 3 C s 7 -0.882504 1 C px
96 -0.871041 7 C s 81 -0.731566 6 C s
82 -0.672033 6 C px 6 -0.591139 1 C s
52 -0.579326 4 C px 171 0.570588 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026919D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066898 8 N py 82 0.930366 6 C px
98 0.873554 7 C py 6 -0.864227 1 C s
111 -0.761377 8 N s 141 0.748588 10 O s
97 0.721168 7 C px 126 0.688049 9 O s
68 0.655695 5 C py 22 -0.651411 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119841D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.965439 12 N s 173 0.919605 12 N py
186 -0.820005 13 O s 36 0.756081 3 C s
81 0.726814 6 C s 37 -0.675501 3 C px
201 -0.662378 14 O s 66 -0.630551 5 C s
6 0.615656 1 C s 187 -0.576235 13 O px
Vector 69 Occ=0.000000D+00 E= 2.320822D-01
MO Center= 2.0D-01, 2.0D-01, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965247 5 C s 22 1.621826 2 C px
36 -1.585272 3 C s 6 1.546087 1 C s
7 1.256442 1 C px 83 -1.253298 6 C py
52 -1.215638 4 C px 37 -1.175709 3 C px
21 -1.046174 2 C s 67 -0.912024 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407264D-01
MO Center= 2.3D-01, -4.1D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.919954 7 C s 82 1.367452 6 C px
36 -1.057141 3 C s 97 1.011002 7 C px
81 -0.902106 6 C s 53 -0.798696 4 C py
218 0.793913 18 H s 51 0.744648 4 C s
66 -0.726321 5 C s 52 -0.722138 4 C px
Vector 71 Occ=0.000000D+00 E= 2.612548D-01
MO Center= 1.5D-01, 7.3D-01, -2.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.587953 5 C s 96 -1.406632 7 C s
82 -0.950144 6 C px 38 -0.757153 3 C py
201 0.737049 14 O s 156 -0.667644 11 O s
172 -0.648497 12 N px 22 -0.629833 2 C px
98 0.617337 7 C py 173 -0.610140 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741127D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.858636 3 C s 52 1.087960 4 C px
96 -0.857725 7 C s 114 0.861509 8 N pz
126 0.858964 9 O s 23 -0.835226 2 C py
112 0.773015 8 N px 66 -0.750532 5 C s
141 -0.711326 10 O s 81 -0.647247 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404016D-01
MO Center= 6.2D-01, -4.0D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633538 6 C s 97 -1.731542 7 C px
51 -1.569465 4 C s 23 1.549077 2 C py
68 1.473221 5 C py 36 -1.211629 3 C s
37 1.050485 3 C px 83 0.818253 6 C py
113 -0.762019 8 N py 141 -0.733820 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718556D-01
MO Center= 2.7D-03, -5.6D-02, -4.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953286 4 C s 22 3.031945 2 C px
81 3.007926 6 C s 66 -2.931846 5 C s
96 -2.939499 7 C s 67 2.870772 5 C px
36 -2.674003 3 C s 37 -2.674378 3 C px
83 2.485838 6 C py 98 -2.438446 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820628D-01
MO Center= -1.6D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.567382 2 C s 38 3.003622 3 C py
22 2.614372 2 C px 66 -1.973156 5 C s
37 1.931026 3 C px 98 -1.778624 7 C py
23 1.683412 2 C py 52 1.688704 4 C px
53 -1.445311 4 C py 172 -1.404863 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873295D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.022693 7 C px 82 -2.891809 6 C px
23 2.856757 2 C py 68 -2.402313 5 C py
52 1.982688 4 C px 53 -1.689415 4 C py
37 1.573621 3 C px 98 1.465908 7 C py
83 -1.192129 6 C py 38 1.149449 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373939D-01
MO Center= 3.3D-01, -5.6D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425950 2 C pz 95 0.427404 7 C pz
50 0.418165 4 C pz 23 -0.409684 2 C py
37 -0.400731 3 C px 80 0.380976 6 C pz
35 0.368924 3 C pz 99 -0.366715 7 C pz
65 0.335775 5 C pz 97 0.323326 7 C px
Vector 78 Occ=0.000000D+00 E= 4.477091D-01
MO Center= -7.7D-01, 3.0D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.234684 7 C s 36 1.214820 3 C s
38 1.067884 3 C py 173 0.979359 12 N py
37 -0.880118 3 C px 113 0.867026 8 N py
97 0.807858 7 C px 98 0.801981 7 C py
8 0.593704 1 C py 23 -0.550740 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490155D-01
MO Center= 3.0D-01, -8.0D-02, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.158423 2 C s 96 0.796120 7 C s
98 -0.798399 7 C py 22 0.723743 2 C px
66 0.577485 5 C s 113 -0.569310 8 N py
92 -0.529212 7 C s 38 0.506501 3 C py
36 0.502699 3 C s 32 -0.455949 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753717D-01
MO Center= 8.8D-01, -3.8D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.311973 5 C px 81 1.547172 6 C s
51 1.514831 4 C s 36 -1.388179 3 C s
156 -1.141380 11 O s 96 -1.092366 7 C s
53 -0.980974 4 C py 83 0.920815 6 C py
82 -0.847976 6 C px 21 0.613739 2 C s
Vector 81 Occ=0.000000D+00 E= 4.847103D-01
MO Center= -2.5D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.936237 5 C px 9 0.847882 1 C pz
96 -0.716462 7 C s 53 -0.638327 4 C py
51 0.630612 4 C s 38 0.589476 3 C py
81 0.569286 6 C s 98 0.453452 7 C py
82 -0.447103 6 C px 5 -0.444353 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.959067D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857382 7 C py 52 0.630798 4 C px
21 -0.532498 2 C s 96 0.514645 7 C s
38 -0.505308 3 C py 7 0.495788 1 C px
37 0.461155 3 C px 113 0.437356 8 N py
36 0.431958 3 C s 51 -0.420335 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110750D-01
MO Center= 5.5D-01, -2.1D-02, 5.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.618243 6 C pz 80 0.563393 6 C pz
51 -0.469304 4 C s 54 0.421902 4 C pz
52 0.394044 4 C px 35 -0.375258 3 C pz
81 -0.374261 6 C s 50 -0.371123 4 C pz
82 0.346575 6 C px 173 -0.337179 12 N py
center of mass
--------------
x = 0.03101487 y = -0.00856556 z = -0.06325616
moments of inertia (a.u.)
------------------
3187.842084051741 28.663389530513 6.874223271923
28.663389530513 1913.977646878085 -82.564113289551
6.874223271923 -82.564113289551 4910.696907326580
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222223 -0.714299 -0.714299 2.650821
1 0 1 0 0.480771 0.278407 0.278407 -0.076043
1 0 0 1 0.034349 3.125615 3.125615 -6.216882
2 2 0 0 -52.218416 -519.288141 -519.288141 986.357867
2 1 1 0 4.639641 5.986417 5.986417 -7.333192
2 1 0 1 -0.668535 2.355817 2.355817 -5.380168
2 0 2 0 -71.562836 -819.532349 -819.532349 1567.501862
2 0 1 1 0.115837 -20.560874 -20.560874 41.237585
2 0 0 2 -58.684249 -54.837955 -54.837955 50.991660
Line search:
step= 1.00 grad=-4.2D-07 hess= 1.7D-07 energy= -754.983730 mode=accept
new step= 1.00 predicted energy= -754.983730
--------
Step 28
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29741348 -0.07420347 0.05577039
2 C 6.0000 -0.78998400 -0.02321277 -0.01403357
3 C 6.0000 -0.03968492 1.17889576 0.00938203
4 C 6.0000 1.35932374 1.23520661 -0.03363819
5 C 6.0000 2.10318988 0.04999329 -0.05305438
6 C 6.0000 1.42067433 -1.17489296 -0.05203239
7 C 6.0000 0.02394183 -1.18319058 -0.06692718
8 N 7.0000 -0.56712515 -2.54734851 -0.14551497
9 O 8.0000 -1.51006693 -2.72736599 -0.92962020
10 O 8.0000 -0.03901905 -3.42336243 0.55322850
11 O 8.0000 3.46486404 0.01396471 -0.07186245
12 N 7.0000 -0.70476051 2.50862621 0.07484884
13 O 8.0000 -1.85723299 2.56915151 0.52600518
14 O 8.0000 -0.04882576 3.48703522 -0.31755420
15 H 1.0000 -2.75193188 0.60195981 -0.68559449
16 H 1.0000 -2.64586603 0.27410062 1.04085278
17 H 1.0000 -2.66603449 -1.08864995 -0.13094550
18 H 1.0000 1.83550249 2.21948781 -0.05039034
19 H 1.0000 1.97331202 -2.11637969 -0.05040768
20 H 1.0000 3.80293294 0.93333776 -0.07305924
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2415728729
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6508210368 -0.0760434603 -6.2168818888
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 339.6
Time prior to 1st pass: 339.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837298197 -1.64D+03 6.74D-06 3.12D-07 340.6
d= 0,ls=0.0,diis 2 -754.9837294466 3.73D-07 5.65D-06 3.71D-06 341.5
Total DFT energy = -754.983729446608
One electron energy = -2791.999525643259
Coulomb energy = 1245.643573076581
Exchange-Corr. energy = -95.869349752780
Nuclear repulsion energy = 887.241572872851
Numeric. integr. density = 102.000016040421
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912366D+00
MO Center= -2.3D+00, -7.4D-02, 5.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136108D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351049 8 N s 111 0.243484 8 N s
122 0.232327 9 O s 137 0.233053 10 O s
126 0.194096 9 O s 141 0.189919 10 O s
106 -0.163753 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134460D+00
MO Center= -8.3D-01, 2.7D+00, 9.2D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351252 12 N s 171 0.239694 12 N s
182 0.234040 13 O s 197 0.231059 14 O s
186 0.195854 13 O s 201 0.188636 14 O s
166 -0.163501 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009119D+00
MO Center= 3.2D+00, 1.6D-01, -6.8D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469245 11 O s 152 0.437360 11 O s
151 -0.201077 11 O s 62 0.158978 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743288D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316414 9 O s 137 -0.314605 10 O s
126 0.300640 9 O s 141 -0.297562 10 O s
108 -0.217718 8 N px 110 -0.217257 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719381D-01
MO Center= -8.5D-01, 2.8D+00, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314058 13 O s 197 -0.314160 14 O s
201 -0.310254 14 O s 186 0.307863 13 O s
168 -0.267365 12 N px
Vector 20 Occ=2.000000D+00 E=-8.357001D-01
MO Center= 2.9D-01, -1.1D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202808 7 C s 32 0.201037 3 C s
17 0.194134 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658755D-01
MO Center= 7.0D-02, 2.1D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226364 3 C s 92 -0.222490 7 C s
109 -0.168552 8 N py 169 -0.168789 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391799D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225379 5 C s 17 -0.195193 2 C s
77 0.160821 6 C s 47 0.158245 4 C s
66 0.155981 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863140D-01
MO Center= -7.8D-01, -5.2D-02, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206399 1 C s 6 0.201206 1 C s
111 -0.166442 8 N s 109 -0.164978 8 N py
171 -0.164624 12 N s 17 0.162964 2 C s
169 0.158650 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543272D-01
MO Center= 8.8D-01, 2.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.240990 4 C s 51 0.216893 4 C s
77 -0.215363 6 C s 64 0.208702 5 C py
81 -0.183239 6 C s 171 -0.179656 12 N s
33 0.150862 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273434D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247851 1 C s 2 0.231011 1 C s
18 -0.195219 2 C px 94 -0.173066 7 C py
34 0.156594 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776061D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267698 11 O px 93 0.188057 7 C px
154 0.181155 11 O py 81 0.168617 6 C s
62 -0.158901 5 C s 6 0.157030 1 C s
221 0.152852 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432211D-01
MO Center= -2.5D-01, 7.5D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318222 12 N s 186 -0.268565 13 O s
201 -0.261857 14 O s 167 0.204521 12 N s
111 -0.184706 8 N s 19 -0.183303 2 C py
141 0.175694 10 O s 197 -0.162842 14 O s
182 -0.160465 13 O s 32 -0.157876 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228766D-01
MO Center= 2.9D-01, -6.5D-01, -5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261498 10 O s 111 0.245697 8 N s
126 -0.237662 9 O s 186 -0.185757 13 O s
63 -0.178215 5 C px 153 0.160993 11 O px
49 -0.157956 4 C py 107 0.156531 8 N s
109 -0.150395 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021829D-01
MO Center= -7.8D-02, -2.7D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.218931 8 N px 170 -0.177449 12 N pz
33 -0.175771 3 C px 110 -0.169475 8 N pz
125 -0.166033 9 O pz 48 0.164748 4 C px
64 0.160713 5 C py 126 0.156101 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888208D-01
MO Center= -2.9D-01, 3.2D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244987 12 N py 110 0.230524 8 N pz
201 0.200214 14 O s 108 -0.184118 8 N px
170 -0.178401 12 N pz 200 -0.157068 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834385D-01
MO Center= -1.9D-01, 1.8D+00, 5.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.333143 12 N pz 201 0.216945 14 O s
198 0.188404 14 O px 48 0.182812 4 C px
174 0.180352 12 N pz 185 0.172215 13 O pz
169 -0.155114 12 N py 33 -0.153836 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756821D-01
MO Center= -3.6D-01, -3.8D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.216524 9 O s 109 0.215373 8 N py
170 0.215565 12 N pz 19 0.180464 2 C py
123 -0.178266 9 O px 94 -0.172951 7 C py
186 -0.163083 13 O s 49 -0.160277 4 C py
110 0.156969 8 N pz 183 0.152247 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677091D-01
MO Center= 5.3D-02, -1.5D+00, 4.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315882 10 O s 110 -0.268026 8 N pz
139 -0.215038 10 O py 126 -0.193220 9 O s
123 0.181482 9 O px 137 0.157950 10 O s
138 0.154180 10 O px 109 0.152301 8 N py
79 0.151444 6 C py
Vector 34 Occ=2.000000D+00 E=-4.646085D-01
MO Center= 3.3D-02, -5.9D-01, -1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.193950 9 O s 168 0.186507 12 N px
108 0.184738 8 N px 186 0.185453 13 O s
141 -0.180917 10 O s 78 -0.169006 6 C px
81 -0.162967 6 C s 183 -0.163111 13 O px
219 -0.153498 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498726D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256380 12 N px 201 -0.237136 14 O s
186 0.227891 13 O s 199 -0.228802 14 O py
183 -0.222347 13 O px 21 0.164970 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375377D-01
MO Center= 1.2D-01, -1.1D+00, -9.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.242987 8 N px 78 0.226166 6 C px
93 -0.213806 7 C px 125 -0.193797 9 O pz
153 0.187811 11 O px 140 -0.164833 10 O pz
19 -0.163639 2 C py 64 -0.155252 5 C py
63 -0.154015 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025855D-01
MO Center= 7.5D-01, 5.4D-02, -9.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260278 5 C pz 155 0.260028 11 O pz
5 0.184361 1 C pz 20 0.170149 2 C pz
159 0.168447 11 O pz 80 0.159160 6 C pz
50 0.155498 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922516D-01
MO Center= 9.9D-01, -1.2D-01, -4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237290 6 C py 154 -0.211683 11 O py
4 0.191534 1 C py 49 0.185038 4 C py
64 -0.160577 5 C py 219 -0.161108 19 H s
153 0.158686 11 O px 217 0.157383 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819778D-01
MO Center= -3.7D-01, 9.9D-02, 5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332991 1 C pz 155 -0.277092 11 O pz
65 -0.212322 5 C pz 159 -0.186706 11 O pz
213 0.173409 16 H s 9 0.167267 1 C pz
20 0.151503 2 C pz 211 -0.151732 15 H s
Vector 40 Occ=2.000000D+00 E=-3.672360D-01
MO Center= -4.4D-01, 4.0D-03, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345214 2 C px 3 0.323561 1 C px
78 -0.200766 6 C px 7 0.184196 1 C px
93 0.170158 7 C px 51 0.156499 4 C s
49 -0.152066 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529518D-01
MO Center= -1.3D+00, -1.4D-01, -8.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355256 1 C py 215 -0.225234 17 H s
216 -0.186859 17 H s 33 0.182933 3 C px
8 0.172055 1 C py 48 -0.151703 4 C px
211 0.150794 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524074D-01
MO Center= 2.0D+00, -2.6D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.337289 11 O py 153 -0.221254 11 O px
64 -0.219221 5 C py 158 0.206977 11 O py
79 0.203446 6 C py 49 0.193478 4 C py
156 -0.193202 11 O s 51 -0.187221 4 C s
157 -0.168225 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226646D-01
MO Center= 5.1D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349083 11 O pz 159 0.252939 11 O pz
95 -0.224437 7 C pz 35 -0.211443 3 C pz
5 0.199200 1 C pz 20 -0.170840 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.850108D-01
MO Center= -3.1D-01, 4.9D-01, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.281961 13 O pz 95 0.217203 7 C pz
35 -0.212692 3 C pz 200 -0.206976 14 O pz
50 -0.195702 4 C pz 189 0.196132 13 O pz
80 0.185729 6 C pz 123 0.172509 9 O px
183 0.164731 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835853D-01
MO Center= -4.9D-01, -2.0D+00, -7.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361692 10 O px 125 0.311089 9 O pz
140 -0.262199 10 O pz 142 0.244669 10 O px
129 0.220848 9 O pz 123 -0.210999 9 O px
144 -0.184450 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802386D-01
MO Center= -6.5D-01, 1.4D+00, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.358332 14 O pz 185 -0.324289 13 O pz
204 0.250377 14 O pz 198 0.232506 14 O px
189 -0.227262 13 O pz 123 0.186037 9 O px
140 0.174510 10 O pz 202 0.156541 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700845D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321812 9 O py 184 -0.297067 13 O py
199 -0.258925 14 O py 139 0.229398 10 O py
128 0.225026 9 O py 188 -0.205859 13 O py
203 -0.182077 14 O py 36 -0.168748 3 C s
143 0.165173 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600516D-01
MO Center= -6.3D-01, -1.9D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.295275 9 O py 139 0.285239 10 O py
199 0.273614 14 O py 128 0.210493 9 O py
184 0.206355 13 O py 143 0.205101 10 O py
198 -0.204242 14 O px 203 0.194407 14 O py
94 0.180132 7 C py 34 0.168329 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448046D-01
MO Center= -9.0D-01, 1.8D+00, 8.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.450708 13 O py 198 0.342631 14 O px
188 0.305544 13 O py 202 0.237716 14 O px
124 0.188047 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435602D-01
MO Center= -3.1D-01, -1.6D+00, -6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328413 9 O py 138 -0.263313 10 O px
139 -0.226112 10 O py 128 0.222743 9 O py
140 -0.217010 10 O pz 80 0.204183 6 C pz
142 -0.181032 10 O px 184 -0.167117 13 O py
125 -0.163891 9 O pz 144 -0.151593 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303701D-01
MO Center= 9.6D-01, -3.9D-02, -5.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338478 11 O pz 20 0.294642 2 C pz
159 0.267254 11 O pz 65 -0.242539 5 C pz
50 -0.226621 4 C pz 24 0.206641 2 C pz
80 -0.184173 6 C pz 54 -0.178041 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305058D-01
MO Center= -1.9D-01, 7.9D-01, -4.8D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.318822 12 N pz 185 -0.270782 13 O pz
200 -0.254011 14 O pz 54 -0.241707 4 C pz
80 0.241142 6 C pz 84 0.239559 6 C pz
174 0.238958 12 N pz 50 -0.228349 4 C pz
189 -0.223940 13 O pz 204 -0.214935 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217437D-01
MO Center= -6.8D-01, -1.1D+00, -7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303427 8 N pz 108 -0.263058 8 N px
114 0.255381 8 N pz 140 -0.240228 10 O pz
125 -0.233985 9 O pz 170 0.228969 12 N pz
20 -0.223831 2 C pz 24 -0.212050 2 C pz
123 0.204463 9 O px 144 -0.197511 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583682D-02
MO Center= 3.2D-01, -4.3D-01, -6.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418725 7 C pz 95 0.395792 7 C pz
54 0.360064 4 C pz 50 0.282820 4 C pz
24 -0.225131 2 C pz 65 -0.215372 5 C pz
69 -0.213082 5 C pz 20 -0.200256 2 C pz
110 -0.194151 8 N pz 39 -0.188890 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.128391D-02
MO Center= 4.5D-01, 6.1D-01, 6.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.361926 3 C pz 69 -0.363440 5 C pz
65 -0.354442 5 C pz 35 0.338974 3 C pz
84 0.327028 6 C pz 24 -0.284585 2 C pz
170 -0.281674 12 N pz 20 -0.270977 2 C pz
80 0.252236 6 C pz 174 -0.216826 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.334707D-03
MO Center= 3.5D+00, 1.1D+00, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285189 20 H s 156 -0.957718 11 O s
53 -0.576910 4 C py 218 0.491282 18 H s
158 -0.434745 11 O py 66 -0.354565 5 C s
154 -0.305487 11 O py 67 0.288080 5 C px
68 -0.249841 5 C py 38 0.186230 3 C py
Vector 57 Occ=0.000000D+00 E= 2.891946D-02
MO Center= 4.1D-01, 2.4D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809661 8 N s 171 0.792846 12 N s
96 -0.634174 7 C s 218 0.633485 18 H s
220 0.604390 19 H s 66 -0.560997 5 C s
36 -0.532659 3 C s 6 0.529477 1 C s
156 0.326268 11 O s 51 -0.317363 4 C s
Vector 58 Occ=0.000000D+00 E= 6.897881D-02
MO Center= 4.8D-01, 8.8D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.577507 16 H s 69 0.452203 5 C pz
54 -0.431498 4 C pz 84 -0.426891 6 C pz
39 0.357108 3 C pz 65 0.356448 5 C pz
99 0.332622 7 C pz 9 -0.324970 1 C pz
218 0.306917 18 H s 80 -0.285147 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.345728D-02
MO Center= 8.0D-02, 3.3D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.950105 18 H s 212 0.852305 15 H s
6 -0.790156 1 C s 111 -0.694139 8 N s
171 0.559422 12 N s 220 -0.562177 19 H s
53 -0.496167 4 C py 51 -0.484385 4 C s
81 0.386946 6 C s 83 -0.376411 6 C py
Vector 60 Occ=0.000000D+00 E= 9.369833D-02
MO Center= 3.0D-01, -4.5D-01, -5.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.326692 19 H s 6 -1.052793 1 C s
83 0.750913 6 C py 171 -0.695318 12 N s
38 0.641241 3 C py 216 0.574390 17 H s
218 0.576558 18 H s 82 -0.536880 6 C px
214 0.506181 16 H s 212 0.472686 15 H s
Vector 61 Occ=0.000000D+00 E= 1.048979D-01
MO Center= -1.3D+00, 1.9D-01, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.584602 1 C s 212 -1.110325 15 H s
214 -1.002926 16 H s 111 -0.865944 8 N s
218 0.774665 18 H s 8 0.467051 1 C py
21 -0.412427 2 C s 7 -0.405240 1 C px
53 -0.382968 4 C py 171 -0.381199 12 N s
Vector 62 Occ=0.000000D+00 E= 1.389736D-01
MO Center= -1.7D+00, -3.2D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.596169 17 H s 6 -0.934259 1 C s
96 0.908588 7 C s 8 0.894381 1 C py
171 0.877737 12 N s 36 -0.751733 3 C s
51 0.475881 4 C s 220 -0.434951 19 H s
82 0.390263 6 C px 212 -0.378920 15 H s
Vector 63 Occ=0.000000D+00 E= 1.475481D-01
MO Center= -1.2D+00, 3.3D-01, 9.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.143798 15 H s 214 -1.125780 16 H s
9 1.015449 1 C pz 51 0.844985 4 C s
218 -0.729009 18 H s 220 0.637543 19 H s
81 -0.597961 6 C s 111 -0.479470 8 N s
96 0.476778 7 C s 171 0.386094 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488609D-01
MO Center= -1.9D-01, -4.6D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.105332 8 N s 220 -1.080547 19 H s
214 -0.958192 16 H s 81 0.902149 6 C s
51 -0.788839 4 C s 9 0.732474 1 C pz
83 -0.707557 6 C py 218 0.689036 18 H s
171 -0.657006 12 N s 98 0.629976 7 C py
Vector 65 Occ=0.000000D+00 E= 1.678937D-01
MO Center= 8.5D-01, 4.5D-01, 4.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.371636 2 C px 67 1.237011 5 C px
7 1.024858 1 C px 218 0.946215 18 H s
6 0.924467 1 C s 53 -0.773406 4 C py
38 0.754663 3 C py 83 0.757268 6 C py
98 -0.733500 7 C py 222 -0.599619 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692274D-01
MO Center= -5.5D-02, 6.2D-02, -9.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.901831 2 C s 66 1.751159 5 C s
36 -0.938451 3 C s 7 -0.882016 1 C px
96 -0.870919 7 C s 81 -0.731245 6 C s
82 -0.671919 6 C px 6 -0.590694 1 C s
52 -0.579584 4 C px 171 0.570539 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026986D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066947 8 N py 82 0.930554 6 C px
98 0.873639 7 C py 6 -0.863864 1 C s
111 -0.761280 8 N s 141 0.748634 10 O s
97 0.721162 7 C px 126 0.687968 9 O s
68 0.655772 5 C py 22 -0.651319 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119756D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.965349 12 N s 173 0.919500 12 N py
186 -0.820077 13 O s 36 0.756022 3 C s
81 0.726556 6 C s 37 -0.675658 3 C px
201 -0.662225 14 O s 66 -0.630221 5 C s
6 0.616029 1 C s 187 -0.576281 13 O px
Vector 69 Occ=0.000000D+00 E= 2.320796D-01
MO Center= 2.0D-01, 2.0D-01, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965202 5 C s 22 1.621797 2 C px
36 -1.585826 3 C s 6 1.545980 1 C s
7 1.256390 1 C px 83 -1.253262 6 C py
52 -1.215897 4 C px 37 -1.175742 3 C px
21 -1.045932 2 C s 67 -0.911906 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407291D-01
MO Center= 2.3D-01, -4.1D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.919670 7 C s 82 1.367191 6 C px
36 -1.057087 3 C s 97 1.010882 7 C px
81 -0.901822 6 C s 53 -0.798839 4 C py
218 0.794042 18 H s 51 0.744594 4 C s
66 -0.726271 5 C s 52 -0.722051 4 C px
Vector 71 Occ=0.000000D+00 E= 2.612514D-01
MO Center= 1.5D-01, 7.3D-01, -2.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.588243 5 C s 96 -1.407271 7 C s
82 -0.950419 6 C px 38 -0.757185 3 C py
201 0.736975 14 O s 156 -0.667543 11 O s
172 -0.648449 12 N px 22 -0.629692 2 C px
98 0.617293 7 C py 173 -0.610069 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741172D-01
MO Center= -3.6D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.858403 3 C s 52 1.087962 4 C px
96 -0.857324 7 C s 114 0.861562 8 N pz
126 0.859003 9 O s 23 -0.835094 2 C py
112 0.773023 8 N px 66 -0.750407 5 C s
141 -0.711351 10 O s 81 -0.647819 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404056D-01
MO Center= 6.2D-01, -4.0D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.633399 6 C s 97 -1.731472 7 C px
51 -1.569890 4 C s 23 1.549221 2 C py
68 1.473179 5 C py 36 -1.211363 3 C s
37 1.050900 3 C px 83 0.818276 6 C py
113 -0.762112 8 N py 141 -0.733824 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718559D-01
MO Center= 2.6D-03, -5.6D-02, -4.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953304 4 C s 22 3.031822 2 C px
81 3.008249 6 C s 66 -2.931864 5 C s
96 -2.939727 7 C s 67 2.870887 5 C px
36 -2.673784 3 C s 37 -2.674136 3 C px
83 2.485668 6 C py 98 -2.438086 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820594D-01
MO Center= -1.6D-02, 1.3D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.567390 2 C s 38 3.003579 3 C py
22 2.614424 2 C px 66 -1.973195 5 C s
37 1.930743 3 C px 98 -1.778683 7 C py
23 1.683069 2 C py 52 1.688664 4 C px
53 -1.445415 4 C py 172 -1.404721 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873285D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.022682 7 C px 82 -2.891776 6 C px
23 2.857002 2 C py 68 -2.402337 5 C py
52 1.983080 4 C px 53 -1.689040 4 C py
37 1.574117 3 C px 98 1.466381 7 C py
83 -1.192564 6 C py 38 1.149239 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373939D-01
MO Center= 3.3D-01, -5.5D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425972 2 C pz 95 0.427337 7 C pz
50 0.418232 4 C pz 23 -0.409655 2 C py
37 -0.400709 3 C px 80 0.380897 6 C pz
35 0.369006 3 C pz 99 -0.366641 7 C pz
65 0.335766 5 C pz 97 0.323304 7 C px
Vector 78 Occ=0.000000D+00 E= 4.477055D-01
MO Center= -7.7D-01, 3.1D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.230325 7 C s 36 1.217718 3 C s
38 1.070286 3 C py 173 0.981477 12 N py
37 -0.880129 3 C px 113 0.864188 8 N py
97 0.808775 7 C px 98 0.798086 7 C py
8 0.593419 1 C py 23 -0.551303 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490154D-01
MO Center= 2.9D-01, -8.8D-02, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.157406 2 C s 96 0.802160 7 C s
98 -0.802133 7 C py 22 0.723044 2 C px
66 0.577674 5 C s 113 -0.573529 8 N py
92 -0.530621 7 C s 38 0.501502 3 C py
36 0.496782 3 C s 32 -0.454118 3 C s
Vector 80 Occ=0.000000D+00 E= 4.753725D-01
MO Center= 8.8D-01, -3.8D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.311855 5 C px 81 1.547170 6 C s
51 1.514861 4 C s 36 -1.387961 3 C s
156 -1.141323 11 O s 96 -1.092525 7 C s
53 -0.981023 4 C py 83 0.920801 6 C py
82 -0.847966 6 C px 21 0.613919 2 C s
Vector 81 Occ=0.000000D+00 E= 4.847111D-01
MO Center= -2.5D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.936593 5 C px 9 0.847883 1 C pz
96 -0.716753 7 C s 53 -0.638476 4 C py
51 0.630917 4 C s 38 0.589514 3 C py
81 0.569549 6 C s 98 0.453284 7 C py
82 -0.447261 6 C px 5 -0.444350 1 C pz
Vector 82 Occ=0.000000D+00 E= 4.959075D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857315 7 C py 52 0.630512 4 C px
21 -0.532635 2 C s 96 0.514594 7 C s
38 -0.505602 3 C py 7 0.495790 1 C px
37 0.460731 3 C px 113 0.437485 8 N py
36 0.432087 3 C s 66 0.422408 5 C s
Vector 83 Occ=0.000000D+00 E= 5.110759D-01
MO Center= 5.5D-01, -2.1D-02, 5.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.618179 6 C pz 80 0.563409 6 C pz
51 -0.469301 4 C s 54 0.421819 4 C pz
52 0.393922 4 C px 35 -0.375269 3 C pz
81 -0.374313 6 C s 50 -0.371013 4 C pz
82 0.346683 6 C px 173 -0.337223 12 N py
center of mass
--------------
x = 0.03101487 y = -0.00856556 z = -0.06325616
moments of inertia (a.u.)
------------------
3187.842084051741 28.663389530513 6.874223271923
28.663389530513 1913.977646878085 -82.564113289551
6.874223271923 -82.564113289551 4910.696907326580
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222571 -0.714125 -0.714125 2.650821
1 0 1 0 0.480414 0.278229 0.278229 -0.076043
1 0 0 1 0.034137 3.125509 3.125509 -6.216882
2 2 0 0 -52.217828 -519.287847 -519.287847 986.357867
2 1 1 0 4.638847 5.986020 5.986020 -7.333192
2 1 0 1 -0.669129 2.355520 2.355520 -5.380168
2 0 2 0 -71.562479 -819.532171 -819.532171 1567.501862
2 0 1 1 0.115807 -20.560889 -20.560889 41.237585
2 0 0 2 -58.684379 -54.838020 -54.838020 50.991660
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341482 -0.140224 0.105391 -0.000008 0.000053 -0.000065
2 C -1.492853 -0.043866 -0.026520 0.000025 0.000054 0.000105
3 C -0.074994 2.227790 0.017729 0.000018 -0.000105 0.000035
4 C 2.568749 2.334202 -0.063567 -0.000010 0.000004 -0.000032
5 C 3.974453 0.094474 -0.100258 -0.000021 0.000009 -0.000075
6 C 2.684685 -2.220226 -0.098327 -0.000016 -0.000028 0.000092
7 C 0.045244 -2.235906 -0.126474 -0.000029 -0.000018 -0.000105
8 N -1.071711 -4.813791 -0.274983 0.000051 0.000032 0.000032
9 O -2.853613 -5.153974 -1.756727 -0.000034 -0.000009 0.000001
10 O -0.073735 -6.469217 1.045450 -0.000000 -0.000013 -0.000008
11 O 6.547644 0.026389 -0.135800 0.000025 -0.000003 0.000037
12 N -1.331804 4.740616 0.141444 -0.000118 0.000037 0.000026
13 O -3.509661 4.854992 0.994006 0.000069 0.000008 -0.000023
14 O -0.092267 6.589541 -0.600090 0.000020 0.000004 -0.000007
15 H -5.200397 1.137539 -1.295586 0.000002 -0.000029 0.000004
16 H -4.999962 0.517975 1.966927 -0.000001 -0.000031 -0.000006
17 H -5.038075 -2.057250 -0.247451 0.000003 -0.000000 0.000002
18 H 3.468597 4.194224 -0.095224 0.000005 0.000004 0.000027
19 H 3.729019 -3.999378 -0.095257 0.000019 0.000023 -0.000012
20 H 7.186501 1.763753 -0.138062 0.000001 0.000010 -0.000027
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.09 |
----------------------------------------
| WALL | 0.02 | 2.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -754.98372945 8.5D-08 0.00007 0.00001 0.00139 0.00634 354.4
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 1.50991 0.00000
2 Stretch 1 15 1.10155 -0.00002
3 Stretch 1 16 1.10142 -0.00001
4 Stretch 1 17 1.09537 -0.00000
5 Stretch 2 3 1.41724 -0.00003
6 Stretch 2 7 1.41803 0.00001
7 Stretch 3 4 1.40080 -0.00000
8 Stretch 3 12 1.48822 0.00006
9 Stretch 4 5 1.39944 -0.00001
10 Stretch 4 18 1.09354 0.00000
11 Stretch 5 6 1.40220 -0.00000
12 Stretch 5 11 1.36228 0.00003
13 Stretch 6 7 1.39684 0.00001
14 Stretch 6 19 1.09170 -0.00001
15 Stretch 7 8 1.48878 -0.00002
16 Stretch 8 9 1.23950 0.00003
17 Stretch 8 10 1.23877 0.00000
18 Stretch 11 20 0.97956 0.00001
19 Stretch 12 13 1.23911 -0.00007
20 Stretch 12 14 1.24158 0.00002
21 Bend 1 2 3 123.80871 0.00001
22 Bend 1 2 7 123.17100 -0.00001
23 Bend 2 1 15 111.10620 0.00001
24 Bend 2 1 16 110.27439 0.00001
25 Bend 2 1 17 111.06141 -0.00001
26 Bend 2 3 4 124.21649 0.00001
27 Bend 2 3 12 121.46735 0.00001
28 Bend 2 7 6 124.65837 -0.00001
29 Bend 2 7 8 121.57634 0.00000
30 Bend 3 2 7 112.99136 0.00000
31 Bend 3 4 5 119.81785 0.00001
32 Bend 3 4 18 118.13439 -0.00000
33 Bend 3 12 13 118.37935 0.00002
34 Bend 3 12 14 117.00797 -0.00002
35 Bend 4 3 12 114.31510 -0.00002
36 Bend 4 5 6 118.75614 -0.00000
37 Bend 4 5 11 123.63481 -0.00000
38 Bend 5 4 18 122.04775 -0.00000
39 Bend 5 6 7 119.46489 -0.00001
40 Bend 5 6 19 120.46090 -0.00001
41 Bend 5 11 20 108.67284 -0.00000
42 Bend 6 5 11 117.60902 0.00000
43 Bend 6 7 8 113.76529 0.00000
44 Bend 7 6 19 120.07101 0.00002
45 Bend 7 8 9 117.93665 0.00000
46 Bend 7 8 10 116.67591 0.00001
47 Bend 9 8 10 125.34075 -0.00001
48 Bend 13 12 14 124.60734 0.00000
49 Bend 15 1 16 106.09809 0.00000
50 Bend 15 1 17 108.35485 -0.00000
51 Bend 16 1 17 109.80726 -0.00001
52 Torsion 1 2 3 4 178.94793 0.00002
53 Torsion 1 2 3 12 -1.44853 0.00001
54 Torsion 1 2 7 6 -176.00856 -0.00001
55 Torsion 1 2 7 8 4.00765 -0.00002
56 Torsion 2 3 4 5 -2.43540 -0.00001
57 Torsion 2 3 4 18 177.60244 0.00000
58 Torsion 2 3 12 13 22.54900 0.00001
59 Torsion 2 3 12 14 -158.25261 0.00000
60 Torsion 2 7 6 5 -3.41532 -0.00001
61 Torsion 2 7 6 19 177.23307 0.00000
62 Torsion 2 7 8 9 44.20218 -0.00001
63 Torsion 2 7 8 10 -138.14903 -0.00000
64 Torsion 3 2 1 15 50.65352 -0.00000
65 Torsion 3 2 1 16 -66.69743 -0.00002
66 Torsion 3 2 1 17 171.34084 -0.00001
67 Torsion 3 2 7 6 2.10079 0.00000
68 Torsion 3 2 7 8 -177.88300 -0.00001
69 Torsion 3 4 5 6 1.08896 -0.00001
70 Torsion 3 4 5 11 -178.84842 0.00000
71 Torsion 4 3 2 7 0.85256 0.00001
72 Torsion 4 3 12 13 -157.81075 -0.00000
73 Torsion 4 3 12 14 21.38764 -0.00001
74 Torsion 4 5 6 7 1.65505 0.00001
75 Torsion 4 5 6 19 -178.99592 0.00000
76 Torsion 4 5 11 20 -0.23510 -0.00002
77 Torsion 5 4 3 12 177.93567 0.00000
78 Torsion 5 6 7 8 176.56959 -0.00000
79 Torsion 6 5 4 18 -178.95040 -0.00001
80 Torsion 6 5 11 20 179.82685 -0.00001
81 Torsion 6 7 8 9 -135.78325 -0.00002
82 Torsion 6 7 8 10 41.86553 -0.00001
83 Torsion 7 2 1 15 -131.44124 0.00001
84 Torsion 7 2 1 16 111.20781 -0.00000
85 Torsion 7 2 1 17 -10.75393 0.00001
86 Torsion 7 2 3 12 -179.54389 -0.00000
87 Torsion 7 6 5 11 -178.40378 0.00001
88 Torsion 8 7 6 19 -2.78202 0.00001
89 Torsion 11 5 4 18 1.11221 -0.00000
90 Torsion 11 5 6 19 0.94525 -0.00001
91 Torsion 12 3 4 18 -2.02649 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 344.2
Time prior to 1st pass: 344.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837275219 -1.64D+03 2.51D-05 1.01D-05 345.2
d= 0,ls=0.0,diis 2 -754.9837295669 -2.05D-06 2.04D-05 4.88D-06 346.1
d= 0,ls=0.0,diis 3 -754.9837264601 3.11D-06 1.56D-05 3.44D-05 347.1
d= 0,ls=0.0,diis 4 -754.9837300250 -3.56D-06 2.22D-06 4.88D-07 348.0
d= 0,ls=0.0,diis 5 -754.9837300699 -4.50D-08 7.41D-07 4.04D-08 348.9
Total DFT energy = -754.983730069946
One electron energy = -2792.003581701675
Coulomb energy = 1245.645819035549
Exchange-Corr. energy = -95.869348818161
Nuclear repulsion energy = 887.243381414341
Numeric. integr. density = 102.000016047787
Total iterative time = 4.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912374D+00
MO Center= -2.3D+00, -7.4D-02, 5.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136114D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351060 8 N s 111 0.243527 8 N s
122 0.232354 9 O s 137 0.233011 10 O s
126 0.194114 9 O s 141 0.189884 10 O s
106 -0.163760 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134441D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351251 12 N s 171 0.239658 12 N s
182 0.233920 13 O s 197 0.231197 14 O s
186 0.195741 13 O s 201 0.188763 14 O s
166 -0.163497 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009136D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469242 11 O s 152 0.437361 11 O s
151 -0.201077 11 O s 62 0.158981 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743304D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316383 9 O s 137 -0.314629 10 O s
126 0.300591 9 O s 141 -0.297565 10 O s
108 -0.217614 8 N px 110 -0.217330 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719263D-01
MO Center= -8.5D-01, 2.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314144 13 O s 197 -0.314078 14 O s
201 -0.310222 14 O s 186 0.307977 13 O s
168 -0.267462 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356942D-01
MO Center= 2.9D-01, -4.9D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202845 7 C s 32 0.200996 3 C s
17 0.194115 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658759D-01
MO Center= 7.0D-02, 2.1D-02, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226366 3 C s 92 -0.222491 7 C s
109 -0.168586 8 N py 169 -0.168742 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391757D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225384 5 C s 17 -0.195184 2 C s
77 0.160887 6 C s 47 0.158162 4 C s
66 0.155989 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863125D-01
MO Center= -7.8D-01, -5.2D-02, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206416 1 C s 6 0.201213 1 C s
111 -0.166412 8 N s 109 -0.164967 8 N py
171 -0.164629 12 N s 17 0.162983 2 C s
169 0.158635 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543264D-01
MO Center= 8.8D-01, 2.9D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241015 4 C s 51 0.216942 4 C s
77 -0.215341 6 C s 64 0.208706 5 C py
81 -0.183201 6 C s 171 -0.179674 12 N s
33 0.150852 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273395D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247807 1 C s 2 0.230989 1 C s
18 -0.195199 2 C px 94 -0.173034 7 C py
34 0.156619 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776141D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267726 11 O px 93 0.188080 7 C px
154 0.181140 11 O py 81 0.168618 6 C s
62 -0.158864 5 C s 6 0.157061 1 C s
221 0.152857 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432208D-01
MO Center= -2.5D-01, 7.5D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318257 12 N s 186 -0.268587 13 O s
201 -0.261942 14 O s 167 0.204548 12 N s
111 -0.184621 8 N s 19 -0.183257 2 C py
141 0.175610 10 O s 197 -0.162891 14 O s
182 -0.160464 13 O s 32 -0.157884 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228643D-01
MO Center= 2.9D-01, -6.6D-01, -5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261647 10 O s 111 0.245888 8 N s
126 -0.237833 9 O s 186 -0.185638 13 O s
63 -0.178194 5 C px 153 0.160988 11 O px
49 -0.157963 4 C py 107 0.156643 8 N s
109 -0.150422 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021777D-01
MO Center= -7.7D-02, -2.7D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219211 8 N px 170 -0.177129 12 N pz
33 -0.175797 3 C px 110 -0.169705 8 N pz
125 -0.166091 9 O pz 48 0.164822 4 C px
64 0.160768 5 C py 126 0.155929 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888183D-01
MO Center= -2.9D-01, 3.3D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245102 12 N py 110 0.230257 8 N pz
201 0.200489 14 O s 108 -0.183985 8 N px
170 -0.178654 12 N pz 200 -0.157204 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834376D-01
MO Center= -1.9D-01, 1.8D+00, 3.5D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.333609 12 N pz 201 0.216864 14 O s
198 0.188361 14 O px 48 0.182621 4 C px
174 0.180585 12 N pz 185 0.172338 13 O pz
169 -0.155028 12 N py 33 -0.153741 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756849D-01
MO Center= -3.6D-01, -4.0D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.215649 8 N py 126 0.216539 9 O s
170 0.215128 12 N pz 19 0.180444 2 C py
123 -0.178185 9 O px 94 -0.173075 7 C py
186 -0.162781 13 O s 49 -0.160431 4 C py
110 0.156914 8 N pz 183 0.151883 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677056D-01
MO Center= 5.2D-02, -1.5D+00, 4.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315763 10 O s 110 -0.268046 8 N pz
139 -0.215051 10 O py 126 -0.193316 9 O s
123 0.181576 9 O px 137 0.157889 10 O s
138 0.153992 10 O px 79 0.151556 6 C py
109 0.152108 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646032D-01
MO Center= 3.3D-02, -5.9D-01, -1.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194117 9 O s 168 0.186472 12 N px
108 0.184572 8 N px 186 0.185450 13 O s
141 -0.181126 10 O s 78 -0.169079 6 C px
81 -0.162879 6 C s 183 -0.163221 13 O px
219 -0.153453 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498711D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256409 12 N px 201 -0.237027 14 O s
186 0.227975 13 O s 199 -0.228898 14 O py
183 -0.222569 13 O px 21 0.164992 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375324D-01
MO Center= 1.2D-01, -1.1D+00, -9.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243060 8 N px 78 0.226130 6 C px
93 -0.213793 7 C px 125 -0.193910 9 O pz
153 0.187831 11 O px 140 -0.164833 10 O pz
19 -0.163685 2 C py 64 -0.155262 5 C py
63 -0.154039 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025829D-01
MO Center= 7.5D-01, 5.5D-02, -9.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260362 5 C pz 155 0.260174 11 O pz
5 0.184218 1 C pz 20 0.170083 2 C pz
159 0.168543 11 O pz 80 0.159194 6 C pz
50 0.155522 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922513D-01
MO Center= 9.9D-01, -1.2D-01, -4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237204 6 C py 154 -0.211808 11 O py
4 0.191584 1 C py 49 0.184954 4 C py
64 -0.160491 5 C py 219 -0.161078 19 H s
153 0.158701 11 O px 217 0.157338 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819830D-01
MO Center= -3.7D-01, 1.0D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332938 1 C pz 155 -0.277023 11 O pz
65 -0.212213 5 C pz 159 -0.186660 11 O pz
213 0.173136 16 H s 9 0.167238 1 C pz
20 0.151562 2 C pz 211 -0.152171 15 H s
Vector 40 Occ=2.000000D+00 E=-3.672281D-01
MO Center= -4.4D-01, 4.2D-03, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345203 2 C px 3 0.323473 1 C px
78 -0.200668 6 C px 7 0.184155 1 C px
93 0.170034 7 C px 51 0.156490 4 C s
49 -0.152116 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529433D-01
MO Center= -1.3D+00, -1.4D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355279 1 C py 215 -0.225330 17 H s
216 -0.187008 17 H s 33 0.182924 3 C px
8 0.172006 1 C py 48 -0.151720 4 C px
211 0.150480 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524106D-01
MO Center= 2.0D+00, -2.6D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.337189 11 O py 153 -0.221157 11 O px
64 -0.219212 5 C py 158 0.206918 11 O py
79 0.203467 6 C py 49 0.193471 4 C py
156 -0.193134 11 O s 51 -0.187143 4 C s
157 -0.168158 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226626D-01
MO Center= 5.1D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349039 11 O pz 159 0.252911 11 O pz
95 -0.224484 7 C pz 35 -0.211369 3 C pz
5 0.199110 1 C pz 20 -0.170817 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849982D-01
MO Center= -3.1D-01, 4.9D-01, 3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.282347 13 O pz 95 0.217193 7 C pz
35 -0.212772 3 C pz 200 -0.206998 14 O pz
50 -0.195838 4 C pz 189 0.196406 13 O pz
80 0.185705 6 C pz 123 0.172201 9 O px
183 0.164544 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835763D-01
MO Center= -4.9D-01, -2.0D+00, -7.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361684 10 O px 125 0.311062 9 O pz
140 -0.262143 10 O pz 142 0.244667 10 O px
129 0.220829 9 O pz 123 -0.211267 9 O px
144 -0.184417 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802433D-01
MO Center= -6.4D-01, 1.4D+00, -3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.358502 14 O pz 185 -0.324179 13 O pz
204 0.250491 14 O pz 198 0.232124 14 O px
189 -0.227176 13 O pz 123 0.186122 9 O px
140 0.174595 10 O pz 202 0.156287 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700817D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321765 9 O py 184 -0.296501 13 O py
199 -0.259173 14 O py 139 0.229321 10 O py
128 0.224993 9 O py 188 -0.205476 13 O py
203 -0.182232 14 O py 36 -0.169045 3 C s
143 0.165128 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600545D-01
MO Center= -6.3D-01, -1.9D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.295642 9 O py 139 0.285189 10 O py
199 0.273620 14 O py 128 0.210741 9 O py
143 0.205085 10 O py 184 0.205681 13 O py
198 -0.204515 14 O px 203 0.194398 14 O py
94 0.180164 7 C py 34 0.168252 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448014D-01
MO Center= -9.0D-01, 1.8D+00, 9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.452074 13 O py 198 0.343089 14 O px
188 0.306477 13 O py 202 0.238020 14 O px
124 0.186234 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435589D-01
MO Center= -3.1D-01, -1.6D+00, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.329078 9 O py 138 -0.263969 10 O px
139 -0.226617 10 O py 128 0.223195 9 O py
140 -0.217635 10 O pz 80 0.204497 6 C pz
142 -0.181499 10 O px 184 -0.165345 13 O py
125 -0.164012 9 O pz 144 -0.152039 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303619D-01
MO Center= 9.6D-01, -4.0D-02, -5.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338366 11 O pz 20 0.294635 2 C pz
159 0.267169 11 O pz 65 -0.242492 5 C pz
50 -0.226706 4 C pz 24 0.206632 2 C pz
80 -0.183968 6 C pz 54 -0.178111 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305049D-01
MO Center= -1.9D-01, 8.0D-01, -9.6D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319038 12 N pz 185 -0.270986 13 O pz
200 -0.254160 14 O pz 54 -0.241703 4 C pz
80 0.241153 6 C pz 84 0.239579 6 C pz
174 0.239104 12 N pz 50 -0.228330 4 C pz
189 -0.224110 13 O pz 204 -0.215072 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217395D-01
MO Center= -6.8D-01, -1.1D+00, -7.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303405 8 N pz 108 -0.263263 8 N px
114 0.255342 8 N pz 140 -0.240230 10 O pz
125 -0.233976 9 O pz 170 0.228897 12 N pz
20 -0.223804 2 C pz 24 -0.212114 2 C pz
123 0.204650 9 O px 144 -0.197514 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583760D-02
MO Center= 3.2D-01, -4.3D-01, -6.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418642 7 C pz 95 0.395777 7 C pz
54 0.360050 4 C pz 50 0.282813 4 C pz
24 -0.225902 2 C pz 65 -0.216331 5 C pz
69 -0.214062 5 C pz 20 -0.201001 2 C pz
110 -0.194133 8 N pz 39 -0.187875 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.128045D-02
MO Center= 4.5D-01, 6.1D-01, 6.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.362439 3 C pz 69 -0.362863 5 C pz
65 -0.353847 5 C pz 35 0.339444 3 C pz
84 0.327519 6 C pz 24 -0.283898 2 C pz
170 -0.282199 12 N pz 20 -0.270404 2 C pz
80 0.252590 6 C pz 174 -0.217281 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.336020D-03
MO Center= 3.5D+00, 1.1D+00, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285226 20 H s 156 -0.957733 11 O s
53 -0.576865 4 C py 218 0.491248 18 H s
158 -0.434733 11 O py 66 -0.354577 5 C s
154 -0.305477 11 O py 67 0.288053 5 C px
68 -0.249838 5 C py 38 0.186177 3 C py
Vector 57 Occ=0.000000D+00 E= 2.893643D-02
MO Center= 4.1D-01, 2.5D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809338 8 N s 171 0.793169 12 N s
96 -0.634084 7 C s 218 0.633493 18 H s
220 0.604327 19 H s 66 -0.561010 5 C s
36 -0.532540 3 C s 6 0.529392 1 C s
156 0.326408 11 O s 51 -0.317231 4 C s
Vector 58 Occ=0.000000D+00 E= 6.896041D-02
MO Center= 4.8D-01, 8.9D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.577847 16 H s 69 0.451936 5 C pz
54 -0.431145 4 C pz 84 -0.426731 6 C pz
39 0.356868 3 C pz 65 0.356292 5 C pz
99 0.332369 7 C pz 9 -0.324647 1 C pz
218 0.309584 18 H s 80 -0.285036 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.349140D-02
MO Center= 7.9D-02, 3.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.947787 18 H s 212 0.852454 15 H s
6 -0.789027 1 C s 111 -0.693843 8 N s
220 -0.564831 19 H s 171 0.560112 12 N s
53 -0.494723 4 C py 51 -0.484013 4 C s
81 0.387587 6 C s 83 -0.377765 6 C py
Vector 60 Occ=0.000000D+00 E= 9.367544D-02
MO Center= 2.9D-01, -4.5D-01, -6.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.325217 19 H s 6 -1.054887 1 C s
83 0.749959 6 C py 171 -0.693939 12 N s
38 0.640894 3 C py 218 0.578219 18 H s
216 0.575144 17 H s 82 -0.536947 6 C px
214 0.505864 16 H s 212 0.475298 15 H s
Vector 61 Occ=0.000000D+00 E= 1.049054D-01
MO Center= -1.3D+00, 1.9D-01, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.584124 1 C s 212 -1.109085 15 H s
214 -1.002807 16 H s 111 -0.866370 8 N s
218 0.775529 18 H s 8 0.466141 1 C py
21 -0.412358 2 C s 7 -0.405311 1 C px
53 -0.383556 4 C py 171 -0.381332 12 N s
Vector 62 Occ=0.000000D+00 E= 1.389275D-01
MO Center= -1.7D+00, -3.3D-01, -7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.598506 17 H s 6 -0.932468 1 C s
96 0.907119 7 C s 8 0.894957 1 C py
171 0.875917 12 N s 36 -0.749675 3 C s
51 0.475766 4 C s 220 -0.437511 19 H s
82 0.390351 6 C px 212 -0.369483 15 H s
Vector 63 Occ=0.000000D+00 E= 1.475756D-01
MO Center= -1.1D+00, 3.1D-01, 8.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.141458 15 H s 214 -1.114374 16 H s
9 1.007187 1 C pz 51 0.850005 4 C s
218 -0.734629 18 H s 220 0.651967 19 H s
81 -0.607750 6 C s 111 -0.492047 8 N s
96 0.477339 7 C s 171 0.388515 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488654D-01
MO Center= -2.2D-01, -4.4D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.099326 8 N s 220 -1.070746 19 H s
214 -0.970087 16 H s 81 0.896749 6 C s
51 -0.783206 4 C s 9 0.743032 1 C pz
83 -0.701346 6 C py 218 0.683453 18 H s
171 -0.657467 12 N s 98 0.626070 7 C py
Vector 65 Occ=0.000000D+00 E= 1.678959D-01
MO Center= 8.6D-01, 4.5D-01, 4.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.371561 2 C px 67 1.237487 5 C px
7 1.024486 1 C px 218 0.945632 18 H s
6 0.924642 1 C s 53 -0.772981 4 C py
83 0.757979 6 C py 38 0.754117 3 C py
98 -0.734400 7 C py 222 -0.599709 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692155D-01
MO Center= -5.5D-02, 6.3D-02, -9.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.902395 2 C s 66 1.751445 5 C s
36 -0.938203 3 C s 7 -0.882435 1 C px
96 -0.871334 7 C s 81 -0.731033 6 C s
82 -0.672100 6 C px 6 -0.591382 1 C s
52 -0.579392 4 C px 171 0.569840 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026891D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.067060 8 N py 82 0.930690 6 C px
98 0.873447 7 C py 6 -0.864904 1 C s
111 -0.761670 8 N s 141 0.748748 10 O s
97 0.721546 7 C px 126 0.688311 9 O s
68 0.655880 5 C py 22 -0.651858 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119477D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.965723 12 N s 173 0.919536 12 N py
186 -0.820762 13 O s 36 0.754895 3 C s
81 0.725177 6 C s 37 -0.676325 3 C px
201 -0.662082 14 O s 66 -0.629595 5 C s
6 0.613750 1 C s 187 -0.577019 13 O px
Vector 69 Occ=0.000000D+00 E= 2.320843D-01
MO Center= 2.0D-01, 2.0D-01, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965443 5 C s 22 1.621172 2 C px
36 -1.585737 3 C s 6 1.545242 1 C s
7 1.256119 1 C px 83 -1.253407 6 C py
52 -1.216147 4 C px 37 -1.175784 3 C px
21 -1.045839 2 C s 67 -0.911957 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407216D-01
MO Center= 2.3D-01, -4.1D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.921627 7 C s 82 1.367662 6 C px
36 -1.059621 3 C s 97 1.010690 7 C px
81 -0.902391 6 C s 53 -0.798647 4 C py
218 0.794562 18 H s 51 0.743339 4 C s
52 -0.722452 4 C px 66 -0.725174 5 C s
Vector 71 Occ=0.000000D+00 E= 2.612378D-01
MO Center= 1.5D-01, 7.3D-01, -3.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.587846 5 C s 96 -1.408218 7 C s
82 -0.950089 6 C px 38 -0.757221 3 C py
201 0.737817 14 O s 156 -0.666962 11 O s
172 -0.649063 12 N px 22 -0.630021 2 C px
98 0.617078 7 C py 173 -0.610711 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741095D-01
MO Center= -3.5D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.856724 3 C s 52 1.087585 4 C px
114 0.862344 8 N pz 126 0.859284 9 O s
96 -0.853579 7 C s 23 -0.834217 2 C py
112 0.772488 8 N px 66 -0.753202 5 C s
141 -0.712087 10 O s 81 -0.649129 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404117D-01
MO Center= 6.2D-01, -4.0D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.632596 6 C s 97 -1.731796 7 C px
51 -1.570837 4 C s 23 1.549602 2 C py
68 1.472518 5 C py 36 -1.210317 3 C s
37 1.051780 3 C px 83 0.817233 6 C py
113 -0.762535 8 N py 141 -0.733828 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718656D-01
MO Center= 3.0D-03, -5.6D-02, -3.9D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953155 4 C s 22 3.029938 2 C px
81 3.008357 6 C s 66 -2.930478 5 C s
96 -2.939059 7 C s 67 2.870872 5 C px
36 -2.673269 3 C s 37 -2.675423 3 C px
83 2.485721 6 C py 98 -2.437030 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820617D-01
MO Center= -1.5D-02, 1.3D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.566434 2 C s 38 3.006296 3 C py
22 2.615495 2 C px 66 -1.974842 5 C s
37 1.932950 3 C px 98 -1.777087 7 C py
23 1.688796 2 C py 52 1.691481 4 C px
53 -1.449622 4 C py 172 -1.405106 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873165D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.021223 7 C px 82 -2.891078 6 C px
23 2.852849 2 C py 68 -2.401265 5 C py
52 1.979319 4 C px 53 -1.686937 4 C py
37 1.569497 3 C px 98 1.469454 7 C py
83 -1.193301 6 C py 38 1.144158 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373992D-01
MO Center= 3.3D-01, -5.5D-02, -6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425963 2 C pz 95 0.427341 7 C pz
50 0.418408 4 C pz 23 -0.408720 2 C py
37 -0.399246 3 C px 80 0.381106 6 C pz
35 0.369139 3 C pz 99 -0.366622 7 C pz
65 0.335925 5 C pz 97 0.322717 7 C px
Vector 78 Occ=0.000000D+00 E= 4.477349D-01
MO Center= -7.6D-01, 3.2D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.221527 3 C s 96 -1.225201 7 C s
38 1.074301 3 C py 173 0.984256 12 N py
37 -0.879944 3 C px 113 0.861506 8 N py
97 0.810519 7 C px 98 0.793876 7 C py
8 0.592445 1 C py 23 -0.551490 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490176D-01
MO Center= 2.9D-01, -9.8D-02, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.156315 2 C s 96 0.809103 7 C s
98 -0.807157 7 C py 22 0.722231 2 C px
66 0.577609 5 C s 113 -0.578478 8 N py
92 -0.532321 7 C s 38 0.495081 3 C py
36 0.489180 3 C s 67 -0.455323 5 C px
Vector 80 Occ=0.000000D+00 E= 4.753882D-01
MO Center= 8.9D-01, -3.9D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.314088 5 C px 81 1.547682 6 C s
51 1.516853 4 C s 36 -1.387271 3 C s
156 -1.142401 11 O s 96 -1.095368 7 C s
53 -0.982732 4 C py 83 0.920734 6 C py
82 -0.848916 6 C px 21 0.614248 2 C s
Vector 81 Occ=0.000000D+00 E= 4.846873D-01
MO Center= -2.5D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.931084 5 C px 9 0.848366 1 C pz
96 -0.713416 7 C s 53 -0.635678 4 C py
51 0.626841 4 C s 38 0.588563 3 C py
81 0.565953 6 C s 98 0.454064 7 C py
5 -0.444752 1 C pz 82 -0.444629 6 C px
Vector 82 Occ=0.000000D+00 E= 4.959157D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857063 7 C py 52 0.630802 4 C px
21 -0.532317 2 C s 96 0.515601 7 C s
38 -0.505906 3 C py 7 0.495758 1 C px
37 0.461009 3 C px 113 0.437427 8 N py
36 0.432353 3 C s 51 -0.421345 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110638D-01
MO Center= 5.5D-01, -2.2D-02, 5.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.618654 6 C pz 80 0.563794 6 C pz
51 -0.468626 4 C s 54 0.421863 4 C pz
52 0.393400 4 C px 35 -0.375506 3 C pz
81 -0.373814 6 C s 50 -0.371045 4 C pz
82 0.346501 6 C px 173 -0.336595 12 N py
center of mass
--------------
x = 0.03095765 y = -0.00842705 z = -0.06392401
moments of inertia (a.u.)
------------------
3187.760461235773 28.639128921539 6.575576544078
28.639128921539 1913.994359236453 -82.732030971484
6.575576544078 -82.732030971484 4910.679975548239
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222467 -0.711522 -0.711522 2.645511
1 0 1 0 0.480008 0.271645 0.271645 -0.063283
1 0 0 1 0.036035 3.157199 3.157199 -6.278363
2 2 0 0 -52.215802 -519.296854 -519.296854 986.377905
2 1 1 0 4.636389 5.976767 5.976767 -7.317145
2 1 0 1 -0.667093 2.286174 2.286174 -5.239442
2 0 2 0 -71.565496 -819.519008 -819.519008 1567.472520
2 0 1 1 0.116314 -20.602726 -20.602726 41.321766
2 0 0 2 -58.683624 -54.836140 -54.836140 50.988656
Line search:
step= 1.00 grad=-3.4D-07 hess=-2.8D-07 energy= -754.983730 mode=accept
new step= 1.00 predicted energy= -754.983730
--------
Step 29
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29735492 -0.07435324 0.05666099
2 C 6.0000 -0.78998157 -0.02317411 -0.01430976
3 C 6.0000 -0.03968159 1.17895200 0.00884184
4 C 6.0000 1.35935345 1.23524871 -0.03383267
5 C 6.0000 2.10320258 0.05001289 -0.05275397
6 C 6.0000 1.42065500 -1.17487170 -0.05221709
7 C 6.0000 0.02396160 -1.18318717 -0.06727950
8 N 7.0000 -0.56722488 -2.54716738 -0.14638273
9 O 8.0000 -1.50983175 -2.72676906 -0.93094353
10 O 8.0000 -0.03953062 -3.42345377 0.55234427
11 O 8.0000 3.46484576 0.01388239 -0.07137157
12 N 7.0000 -0.70473109 2.50876487 0.07420413
13 O 8.0000 -1.85766586 2.56916983 0.52441275
14 O 8.0000 -0.04851596 3.48726168 -0.31734155
15 H 1.0000 -2.75269503 0.60047700 -0.68542139
16 H 1.0000 -2.64499958 0.27524216 1.04158874
17 H 1.0000 -2.66591693 -1.08923753 -0.12789938
18 H 1.0000 1.83552754 2.21951007 -0.05087735
19 H 1.0000 1.97333670 -2.11635127 -0.05063531
20 H 1.0000 3.80304322 0.93319658 -0.07133398
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2433814143
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6455107519 -0.0632827088 -6.2783630352
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 349.1
Time prior to 1st pass: 349.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837300739 -1.64D+03 8.66D-07 3.73D-09 350.0
d= 0,ls=0.0,diis 2 -754.9837300687 5.25D-09 6.87D-07 4.74D-08 351.0
Total DFT energy = -754.983730068692
One electron energy = -2792.003637666415
Coulomb energy = 1245.645875604338
Exchange-Corr. energy = -95.869349420956
Nuclear repulsion energy = 887.243381414341
Numeric. integr. density = 102.000016047786
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912377D+00
MO Center= -2.3D+00, -7.4D-02, 5.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136114D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351059 8 N s 111 0.243526 8 N s
122 0.232354 9 O s 137 0.233012 10 O s
126 0.194114 9 O s 141 0.189885 10 O s
106 -0.163760 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134440D+00
MO Center= -8.3D-01, 2.7D+00, 9.1D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351251 12 N s 171 0.239658 12 N s
182 0.233920 13 O s 197 0.231197 14 O s
186 0.195740 13 O s 201 0.188764 14 O s
166 -0.163498 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009137D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469242 11 O s 152 0.437361 11 O s
151 -0.201077 11 O s 62 0.158982 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743307D-01
MO Center= -7.0D-01, -2.9D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316384 9 O s 137 -0.314629 10 O s
126 0.300592 9 O s 141 -0.297565 10 O s
108 -0.217613 8 N px 110 -0.217329 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719248D-01
MO Center= -8.5D-01, 2.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314144 13 O s 197 -0.314078 14 O s
201 -0.310222 14 O s 186 0.307977 13 O s
168 -0.267462 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356944D-01
MO Center= 2.9D-01, -5.6D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202852 7 C s 32 0.200988 3 C s
17 0.194117 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658753D-01
MO Center= 7.0D-02, 2.1D-02, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226372 3 C s 92 -0.222483 7 C s
109 -0.168581 8 N py 169 -0.168744 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391766D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225384 5 C s 17 -0.195186 2 C s
77 0.160888 6 C s 47 0.158159 4 C s
66 0.155989 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863127D-01
MO Center= -7.8D-01, -5.2D-02, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206418 1 C s 6 0.201216 1 C s
111 -0.166412 8 N s 109 -0.164966 8 N py
171 -0.164627 12 N s 17 0.162979 2 C s
169 0.158634 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543260D-01
MO Center= 8.8D-01, 2.9D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241016 4 C s 51 0.216938 4 C s
77 -0.215339 6 C s 64 0.208708 5 C py
81 -0.183202 6 C s 171 -0.179676 12 N s
33 0.150852 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273401D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247804 1 C s 2 0.230987 1 C s
18 -0.195198 2 C px 94 -0.173038 7 C py
34 0.156617 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776153D-01
MO Center= 1.2D+00, -3.6D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267726 11 O px 93 0.188080 7 C px
154 0.181143 11 O py 81 0.168617 6 C s
62 -0.158863 5 C s 6 0.157062 1 C s
221 0.152858 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432203D-01
MO Center= -2.5D-01, 7.5D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318254 12 N s 186 -0.268579 13 O s
201 -0.261943 14 O s 167 0.204547 12 N s
111 -0.184627 8 N s 19 -0.183263 2 C py
141 0.175618 10 O s 197 -0.162890 14 O s
182 -0.160460 13 O s 32 -0.157883 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228642D-01
MO Center= 2.9D-01, -6.6D-01, -5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261646 10 O s 111 0.245886 8 N s
126 -0.237835 9 O s 186 -0.185644 13 O s
63 -0.178195 5 C px 153 0.160989 11 O px
49 -0.157959 4 C py 107 0.156641 8 N s
109 -0.150425 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021772D-01
MO Center= -7.7D-02, -2.7D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219218 8 N px 170 -0.177124 12 N pz
33 -0.175792 3 C px 110 -0.169713 8 N pz
125 -0.166093 9 O pz 48 0.164816 4 C px
64 0.160770 5 C py 126 0.155922 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888175D-01
MO Center= -2.9D-01, 3.3D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245099 12 N py 110 0.230252 8 N pz
201 0.200491 14 O s 108 -0.183969 8 N px
170 -0.178673 12 N pz 200 -0.157213 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834361D-01
MO Center= -1.9D-01, 1.8D+00, 3.5D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.333593 12 N pz 201 0.216873 14 O s
198 0.188367 14 O px 48 0.182624 4 C px
174 0.180577 12 N pz 185 0.172333 13 O pz
169 -0.155045 12 N py 33 -0.153744 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756842D-01
MO Center= -3.6D-01, -4.0D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.215638 8 N py 126 0.216536 9 O s
170 0.215143 12 N pz 19 0.180447 2 C py
123 -0.178184 9 O px 94 -0.173073 7 C py
186 -0.162793 13 O s 49 -0.160416 4 C py
110 0.156916 8 N pz 183 0.151895 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677058D-01
MO Center= 5.2D-02, -1.5D+00, 4.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315800 10 O s 110 -0.268059 8 N pz
139 -0.215077 10 O py 126 -0.193348 9 O s
123 0.181594 9 O px 137 0.157906 10 O s
138 0.154005 10 O px 79 0.151536 6 C py
109 0.152135 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646037D-01
MO Center= 3.3D-02, -5.9D-01, -1.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194077 9 O s 168 0.186475 12 N px
108 0.184563 8 N px 186 0.185455 13 O s
141 -0.181054 10 O s 78 -0.169080 6 C px
81 -0.162904 6 C s 183 -0.163220 13 O px
219 -0.153479 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498708D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256427 12 N px 201 -0.237032 14 O s
186 0.227997 13 O s 199 -0.228906 14 O py
183 -0.222586 13 O px 21 0.164987 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375339D-01
MO Center= 1.2D-01, -1.1D+00, -9.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243066 8 N px 78 0.226120 6 C px
93 -0.213788 7 C px 125 -0.193914 9 O pz
153 0.187826 11 O px 140 -0.164839 10 O pz
19 -0.163691 2 C py 64 -0.155263 5 C py
63 -0.154034 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025836D-01
MO Center= 7.6D-01, 5.5D-02, -9.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260364 5 C pz 155 0.260176 11 O pz
5 0.184218 1 C pz 20 0.170083 2 C pz
159 0.168545 11 O pz 80 0.159198 6 C pz
50 0.155516 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922520D-01
MO Center= 9.9D-01, -1.2D-01, -4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237196 6 C py 154 -0.211807 11 O py
4 0.191586 1 C py 49 0.184956 4 C py
64 -0.160487 5 C py 219 -0.161075 19 H s
153 0.158697 11 O px 217 0.157339 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819839D-01
MO Center= -3.7D-01, 1.0D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332940 1 C pz 155 -0.277022 11 O pz
65 -0.212213 5 C pz 159 -0.186659 11 O pz
213 0.173135 16 H s 9 0.167239 1 C pz
20 0.151564 2 C pz 211 -0.152172 15 H s
Vector 40 Occ=2.000000D+00 E=-3.672290D-01
MO Center= -4.4D-01, 4.3D-03, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345200 2 C px 3 0.323471 1 C px
78 -0.200667 6 C px 7 0.184153 1 C px
93 0.170035 7 C px 51 0.156483 4 C s
49 -0.152119 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529438D-01
MO Center= -1.3D+00, -1.4D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355327 1 C py 215 -0.225347 17 H s
216 -0.187017 17 H s 33 0.182892 3 C px
8 0.172036 1 C py 48 -0.151625 4 C px
211 0.150524 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524113D-01
MO Center= 2.0D+00, -2.6D-02, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.337295 11 O py 153 -0.221226 11 O px
64 -0.219220 5 C py 158 0.206982 11 O py
79 0.203433 6 C py 49 0.193443 4 C py
156 -0.193188 11 O s 51 -0.187155 4 C s
157 -0.168208 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226631D-01
MO Center= 5.1D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349037 11 O pz 159 0.252910 11 O pz
95 -0.224496 7 C pz 35 -0.211356 3 C pz
5 0.199111 1 C pz 20 -0.170818 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849976D-01
MO Center= -3.1D-01, 4.9D-01, 3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.282314 13 O pz 95 0.217185 7 C pz
35 -0.212785 3 C pz 200 -0.206959 14 O pz
50 -0.195841 4 C pz 189 0.196383 13 O pz
80 0.185706 6 C pz 123 0.172250 9 O px
183 0.164529 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835769D-01
MO Center= -4.9D-01, -2.0D+00, -7.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361704 10 O px 125 0.311085 9 O pz
140 -0.262165 10 O pz 142 0.244681 10 O px
129 0.220845 9 O pz 123 -0.211289 9 O px
144 -0.184432 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802425D-01
MO Center= -6.4D-01, 1.4D+00, -3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.358556 14 O pz 185 -0.324234 13 O pz
204 0.250528 14 O pz 198 0.232151 14 O px
189 -0.227215 13 O pz 123 0.186055 9 O px
140 0.174525 10 O pz 202 0.156306 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700812D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321804 9 O py 184 -0.296473 13 O py
199 -0.259143 14 O py 139 0.229350 10 O py
128 0.225020 9 O py 188 -0.205456 13 O py
203 -0.182211 14 O py 36 -0.169029 3 C s
143 0.165149 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600544D-01
MO Center= -6.3D-01, -1.9D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.295601 9 O py 139 0.285163 10 O py
199 0.273653 14 O py 128 0.210712 9 O py
143 0.205066 10 O py 184 0.205715 13 O py
198 -0.204535 14 O px 203 0.194420 14 O py
94 0.180150 7 C py 34 0.168266 3 C py
Vector 49 Occ=2.000000D+00 E=-2.448003D-01
MO Center= -9.0D-01, 1.8D+00, 9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.451940 13 O py 198 0.342984 14 O px
188 0.306386 13 O py 202 0.237951 14 O px
124 0.186505 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435597D-01
MO Center= -3.1D-01, -1.6D+00, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328922 9 O py 138 -0.263871 10 O px
139 -0.226544 10 O py 128 0.223089 9 O py
140 -0.217547 10 O pz 80 0.204472 6 C pz
142 -0.181430 10 O px 184 -0.165723 13 O py
125 -0.163972 9 O pz 144 -0.151975 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303624D-01
MO Center= 9.6D-01, -4.0D-02, -5.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338364 11 O pz 20 0.294635 2 C pz
159 0.267167 11 O pz 65 -0.242492 5 C pz
50 -0.226706 4 C pz 24 0.206633 2 C pz
80 -0.183963 6 C pz 54 -0.178109 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305043D-01
MO Center= -1.9D-01, 7.9D-01, -9.7D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319022 12 N pz 185 -0.270975 13 O pz
200 -0.254148 14 O pz 54 -0.241705 4 C pz
80 0.241155 6 C pz 84 0.239581 6 C pz
174 0.239091 12 N pz 50 -0.228333 4 C pz
189 -0.224101 13 O pz 204 -0.215062 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217395D-01
MO Center= -6.8D-01, -1.1D+00, -7.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303395 8 N pz 108 -0.263254 8 N px
114 0.255335 8 N pz 140 -0.240221 10 O pz
125 -0.233967 9 O pz 170 0.228915 12 N pz
20 -0.223810 2 C pz 24 -0.212120 2 C pz
123 0.204642 9 O px 144 -0.197507 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583766D-02
MO Center= 3.2D-01, -4.3D-01, -6.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418643 7 C pz 95 0.395780 7 C pz
54 0.360048 4 C pz 50 0.282811 4 C pz
24 -0.225934 2 C pz 65 -0.216357 5 C pz
69 -0.214089 5 C pz 20 -0.201032 2 C pz
110 -0.194135 8 N pz 39 -0.187836 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.128067D-02
MO Center= 4.5D-01, 6.1D-01, 6.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.362453 3 C pz 69 -0.362847 5 C pz
65 -0.353831 5 C pz 35 0.339457 3 C pz
84 0.327535 6 C pz 24 -0.283869 2 C pz
170 -0.282216 12 N pz 20 -0.270380 2 C pz
80 0.252603 6 C pz 174 -0.217295 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.336350D-03
MO Center= 3.5D+00, 1.1D+00, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285230 20 H s 156 -0.957742 11 O s
53 -0.576853 4 C py 218 0.491226 18 H s
158 -0.434734 11 O py 66 -0.354561 5 C s
154 -0.305477 11 O py 67 0.288055 5 C px
68 -0.249837 5 C py 38 0.186179 3 C py
Vector 57 Occ=0.000000D+00 E= 2.893661D-02
MO Center= 4.1D-01, 2.5D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809353 8 N s 171 0.793145 12 N s
96 -0.634087 7 C s 218 0.633484 18 H s
220 0.604356 19 H s 66 -0.561022 5 C s
36 -0.532534 3 C s 6 0.529402 1 C s
156 0.326385 11 O s 51 -0.317225 4 C s
Vector 58 Occ=0.000000D+00 E= 6.896013D-02
MO Center= 4.8D-01, 8.9D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.577841 16 H s 69 0.451936 5 C pz
54 -0.431156 4 C pz 84 -0.426724 6 C pz
39 0.356878 3 C pz 65 0.356293 5 C pz
99 0.332365 7 C pz 9 -0.324652 1 C pz
218 0.309561 18 H s 80 -0.285033 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.349158D-02
MO Center= 7.9D-02, 3.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.947767 18 H s 212 0.852463 15 H s
6 -0.789016 1 C s 111 -0.693809 8 N s
220 -0.564873 19 H s 171 0.560159 12 N s
53 -0.494708 4 C py 51 -0.484024 4 C s
81 0.387599 6 C s 83 -0.377796 6 C py
Vector 60 Occ=0.000000D+00 E= 9.367480D-02
MO Center= 2.9D-01, -4.5D-01, -6.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.325212 19 H s 6 -1.054940 1 C s
83 0.749951 6 C py 171 -0.693903 12 N s
38 0.640877 3 C py 218 0.578211 18 H s
216 0.575139 17 H s 82 -0.536955 6 C px
214 0.505887 16 H s 212 0.475338 15 H s
Vector 61 Occ=0.000000D+00 E= 1.049054D-01
MO Center= -1.3D+00, 1.9D-01, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.584094 1 C s 212 -1.109067 15 H s
214 -1.002783 16 H s 111 -0.866403 8 N s
218 0.775540 18 H s 8 0.466131 1 C py
21 -0.412348 2 C s 7 -0.405307 1 C px
53 -0.383567 4 C py 171 -0.381306 12 N s
Vector 62 Occ=0.000000D+00 E= 1.389274D-01
MO Center= -1.7D+00, -3.3D-01, -7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.598553 17 H s 6 -0.932477 1 C s
96 0.907067 7 C s 8 0.894986 1 C py
171 0.875858 12 N s 36 -0.749608 3 C s
51 0.475646 4 C s 220 -0.437618 19 H s
82 0.390369 6 C px 212 -0.369503 15 H s
Vector 63 Occ=0.000000D+00 E= 1.475755D-01
MO Center= -1.1D+00, 3.1D-01, 8.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.141459 15 H s 214 -1.114435 16 H s
9 1.007229 1 C pz 51 0.849976 4 C s
218 -0.734597 18 H s 220 0.651893 19 H s
81 -0.607726 6 C s 111 -0.492006 8 N s
96 0.477362 7 C s 171 0.388547 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488650D-01
MO Center= -2.2D-01, -4.4D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.099349 8 N s 220 -1.070734 19 H s
214 -0.970030 16 H s 81 0.896786 6 C s
51 -0.783252 4 C s 9 0.742974 1 C pz
83 -0.701352 6 C py 218 0.683481 18 H s
171 -0.657559 12 N s 98 0.626095 7 C py
Vector 65 Occ=0.000000D+00 E= 1.678958D-01
MO Center= 8.6D-01, 4.5D-01, 4.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.371649 2 C px 67 1.237455 5 C px
7 1.024736 1 C px 218 0.945643 18 H s
6 0.924823 1 C s 53 -0.773089 4 C py
83 0.758001 6 C py 38 0.754122 3 C py
98 -0.734299 7 C py 222 -0.599712 20 H s
Vector 66 Occ=0.000000D+00 E= 1.692150D-01
MO Center= -5.5D-02, 6.3D-02, -9.1D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.902293 2 C s 66 1.751476 5 C s
36 -0.938214 3 C s 7 -0.882144 1 C px
96 -0.871361 7 C s 81 -0.730931 6 C s
82 -0.672140 6 C px 6 -0.591123 1 C s
52 -0.579463 4 C px 171 0.569823 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026890D-01
MO Center= -4.6D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.067057 8 N py 82 0.930696 6 C px
98 0.873440 7 C py 6 -0.864935 1 C s
111 -0.761663 8 N s 141 0.748742 10 O s
97 0.721561 7 C px 126 0.688309 9 O s
68 0.655892 5 C py 22 -0.651883 2 C px
Vector 68 Occ=0.000000D+00 E= 2.119485D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.965741 12 N s 173 0.919532 12 N py
186 -0.820755 13 O s 36 0.754900 3 C s
81 0.725203 6 C s 37 -0.676306 3 C px
201 -0.662092 14 O s 66 -0.629631 5 C s
6 0.613718 1 C s 187 -0.577016 13 O px
Vector 69 Occ=0.000000D+00 E= 2.320843D-01
MO Center= 2.0D-01, 2.0D-01, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.965466 5 C s 22 1.621160 2 C px
36 -1.585644 3 C s 6 1.545236 1 C s
7 1.256115 1 C px 83 -1.253429 6 C py
52 -1.216083 4 C px 37 -1.175750 3 C px
21 -1.045853 2 C s 67 -0.912001 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407210D-01
MO Center= 2.3D-01, -4.1D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.921661 7 C s 82 1.367676 6 C px
36 -1.059674 3 C s 97 1.010687 7 C px
81 -0.902443 6 C s 53 -0.798615 4 C py
218 0.794545 18 H s 51 0.743356 4 C s
52 -0.722492 4 C px 66 -0.725117 5 C s
Vector 71 Occ=0.000000D+00 E= 2.612380D-01
MO Center= 1.5D-01, 7.3D-01, -3.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.587807 5 C s 96 -1.408151 7 C s
82 -0.950040 6 C px 38 -0.757212 3 C py
201 0.737824 14 O s 156 -0.666960 11 O s
172 -0.649076 12 N px 22 -0.630047 2 C px
98 0.617104 7 C py 173 -0.610709 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741098D-01
MO Center= -3.5D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.856750 3 C s 52 1.087593 4 C px
114 0.862343 8 N pz 126 0.859282 9 O s
96 -0.853571 7 C s 23 -0.834229 2 C py
112 0.772485 8 N px 66 -0.753253 5 C s
141 -0.712085 10 O s 81 -0.649106 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404113D-01
MO Center= 6.2D-01, -4.0D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.632619 6 C s 97 -1.731818 7 C px
51 -1.570778 4 C s 23 1.549600 2 C py
68 1.472501 5 C py 36 -1.210363 3 C s
37 1.051748 3 C px 83 0.817240 6 C py
113 -0.762541 8 N py 141 -0.733835 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718651D-01
MO Center= 3.0D-03, -5.6D-02, -3.9D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953134 4 C s 22 3.030042 2 C px
81 3.008304 6 C s 66 -2.930532 5 C s
96 -2.939060 7 C s 67 2.870853 5 C px
36 -2.673320 3 C s 37 -2.675416 3 C px
83 2.485760 6 C py 98 -2.437137 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820620D-01
MO Center= -1.5D-02, 1.3D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.566399 2 C s 38 3.006216 3 C py
22 2.615386 2 C px 66 -1.974739 5 C s
37 1.933020 3 C px 98 -1.777029 7 C py
23 1.688782 2 C py 52 1.691514 4 C px
53 -1.449519 4 C py 172 -1.405118 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873163D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.021238 7 C px 82 -2.891099 6 C px
23 2.852838 2 C py 68 -2.401271 5 C py
52 1.979290 4 C px 53 -1.687033 4 C py
37 1.569448 3 C px 98 1.469338 7 C py
83 -1.193212 6 C py 38 1.144267 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373990D-01
MO Center= 3.3D-01, -5.5D-02, -6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425965 2 C pz 95 0.427352 7 C pz
50 0.418387 4 C pz 23 -0.408729 2 C py
37 -0.399244 3 C px 80 0.381120 6 C pz
35 0.369126 3 C pz 99 -0.366629 7 C pz
65 0.335924 5 C pz 97 0.322737 7 C px
Vector 78 Occ=0.000000D+00 E= 4.477354D-01
MO Center= -7.7D-01, 3.2D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.221146 3 C s 96 -1.225801 7 C s
38 1.073932 3 C py 173 0.983950 12 N py
37 -0.879947 3 C px 113 0.861925 8 N py
97 0.810413 7 C px 98 0.794450 7 C py
8 0.592498 1 C py 23 -0.551426 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490174D-01
MO Center= 2.9D-01, -9.7D-02, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.156481 2 C s 96 0.808196 7 C s
98 -0.806610 7 C py 22 0.722359 2 C px
66 0.577583 5 C s 113 -0.577848 8 N py
92 -0.532114 7 C s 38 0.495836 3 C py
36 0.490068 3 C s 67 -0.455294 5 C px
Vector 80 Occ=0.000000D+00 E= 4.753877D-01
MO Center= 8.9D-01, -3.9D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.314139 5 C px 81 1.547710 6 C s
51 1.516881 4 C s 36 -1.387300 3 C s
156 -1.142425 11 O s 96 -1.095388 7 C s
53 -0.982757 4 C py 83 0.920741 6 C py
82 -0.848955 6 C px 21 0.614247 2 C s
Vector 81 Occ=0.000000D+00 E= 4.846868D-01
MO Center= -2.6D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.930973 5 C px 9 0.848389 1 C pz
96 -0.713368 7 C s 53 -0.635628 4 C py
51 0.626772 4 C s 38 0.588586 3 C py
81 0.565888 6 C s 98 0.454061 7 C py
5 -0.444763 1 C pz 82 -0.444594 6 C px
Vector 82 Occ=0.000000D+00 E= 4.959152D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857109 7 C py 52 0.630840 4 C px
21 -0.532305 2 C s 96 0.515582 7 C s
38 -0.505856 3 C py 7 0.495747 1 C px
37 0.461088 3 C px 113 0.437426 8 N py
36 0.432323 3 C s 51 -0.421334 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110634D-01
MO Center= 5.5D-01, -2.2D-02, 5.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.618662 6 C pz 80 0.563784 6 C pz
51 -0.468637 4 C s 54 0.421878 4 C pz
52 0.393410 4 C px 35 -0.375513 3 C pz
81 -0.373809 6 C s 50 -0.371071 4 C pz
82 0.346495 6 C px 173 -0.336596 12 N py
center of mass
--------------
x = 0.03095765 y = -0.00842705 z = -0.06392401
moments of inertia (a.u.)
------------------
3187.760461235773 28.639128921539 6.575576544078
28.639128921539 1913.994359236453 -82.732030971484
6.575576544078 -82.732030971484 4910.679975548239
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222433 -0.711539 -0.711539 2.645511
1 0 1 0 0.480190 0.271736 0.271736 -0.063283
1 0 0 1 0.036076 3.157219 3.157219 -6.278363
2 2 0 0 -52.215846 -519.296876 -519.296876 986.377905
2 1 1 0 4.636674 5.976909 5.976909 -7.317145
2 1 0 1 -0.667137 2.286153 2.286153 -5.239442
2 0 2 0 -71.565456 -819.518988 -819.518988 1567.472520
2 0 1 1 0.116386 -20.602690 -20.602690 41.321766
2 0 0 2 -58.683619 -54.836137 -54.836137 50.988656
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341371 -0.140507 0.107074 -0.000009 0.000089 -0.000093
2 C -1.492849 -0.043793 -0.027042 0.000005 0.000054 0.000082
3 C -0.074987 2.227896 0.016709 0.000020 -0.000121 0.000003
4 C 2.568806 2.334282 -0.063934 0.000003 0.000024 -0.000024
5 C 3.974477 0.094511 -0.099691 0.000006 0.000005 -0.000023
6 C 2.684649 -2.220186 -0.098676 -0.000048 -0.000013 0.000071
7 C 0.045281 -2.235900 -0.127140 0.000004 -0.000083 -0.000093
8 N -1.071900 -4.813448 -0.276623 0.000012 0.000054 0.000004
9 O -2.853168 -5.152846 -1.759228 0.000011 -0.000006 0.000027
10 O -0.074702 -6.469390 1.043779 -0.000001 -0.000010 -0.000010
11 O 6.547609 0.026234 -0.134873 0.000000 0.000005 0.000013
12 N -1.331749 4.740878 0.140225 0.000048 0.000117 -0.000034
13 O -3.510479 4.855027 0.990996 -0.000052 -0.000001 0.000026
14 O -0.091682 6.589969 -0.599689 -0.000024 -0.000040 0.000013
15 H -5.201839 1.134737 -1.295259 0.000004 -0.000022 -0.000007
16 H -4.998324 0.520132 1.968317 -0.000004 -0.000050 0.000021
17 H -5.037853 -2.058360 -0.241695 -0.000000 -0.000011 0.000033
18 H 3.468644 4.194266 -0.096144 -0.000002 -0.000007 0.000017
19 H 3.729066 -3.999324 -0.095687 0.000025 0.000019 -0.000011
20 H 7.186710 1.763486 -0.134802 0.000000 -0.000002 -0.000015
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.17 |
----------------------------------------
| WALL | 0.00 | 2.18 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -754.98373007 -6.2D-07 0.00008 0.00002 0.00128 0.00576 365.0
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 1.50991 0.00001
2 Stretch 1 15 1.10155 -0.00001
3 Stretch 1 16 1.10143 0.00001
4 Stretch 1 17 1.09540 0.00000
5 Stretch 2 3 1.41725 -0.00002
6 Stretch 2 7 1.41808 0.00004
7 Stretch 3 4 1.40082 0.00000
8 Stretch 3 12 1.48828 0.00008
9 Stretch 4 5 1.39945 -0.00000
10 Stretch 4 18 1.09353 -0.00001
11 Stretch 5 6 1.40222 0.00001
12 Stretch 5 11 1.36225 0.00000
13 Stretch 6 7 1.39680 -0.00001
14 Stretch 6 19 1.09172 -0.00000
15 Stretch 7 8 1.48869 -0.00004
16 Stretch 8 9 1.23948 -0.00002
17 Stretch 8 10 1.23877 0.00000
18 Stretch 11 20 0.97955 -0.00000
19 Stretch 12 13 1.23919 0.00006
20 Stretch 12 14 1.24152 -0.00005
21 Bend 1 2 3 123.81403 0.00001
22 Bend 1 2 7 123.16426 -0.00001
23 Bend 2 1 15 111.11482 0.00001
24 Bend 2 1 16 110.26556 0.00000
25 Bend 2 1 17 111.06238 -0.00001
26 Bend 2 3 4 124.21661 0.00001
27 Bend 2 3 12 121.46960 0.00001
28 Bend 2 7 6 124.65690 -0.00001
29 Bend 2 7 8 121.56999 0.00001
30 Bend 3 2 7 112.99160 -0.00000
31 Bend 3 4 5 119.81686 0.00000
32 Bend 3 4 18 118.13439 0.00000
33 Bend 3 12 13 118.37664 -0.00000
34 Bend 3 12 14 117.01245 -0.00000
35 Bend 4 3 12 114.31286 -0.00002
36 Bend 4 5 6 118.75652 0.00000
37 Bend 4 5 11 123.63784 -0.00000
38 Bend 5 4 18 122.04875 -0.00000
39 Bend 5 6 7 119.46701 0.00000
40 Bend 5 6 19 120.45752 -0.00002
41 Bend 5 11 20 108.67577 0.00000
42 Bend 6 5 11 117.60563 -0.00000
43 Bend 6 7 8 113.77310 0.00001
44 Bend 7 6 19 120.07239 0.00002
45 Bend 7 8 9 117.93052 0.00001
46 Bend 7 8 10 116.67873 0.00000
47 Bend 9 8 10 125.34391 -0.00001
48 Bend 13 12 14 124.60564 0.00000
49 Bend 15 1 16 106.11088 0.00001
50 Bend 15 1 17 108.36104 0.00000
51 Bend 16 1 17 109.78788 -0.00002
52 Torsion 1 2 3 4 178.87696 0.00001
53 Torsion 1 2 3 12 -1.49336 0.00001
54 Torsion 1 2 7 6 -175.94708 -0.00000
55 Torsion 1 2 7 8 4.08051 -0.00001
56 Torsion 2 3 4 5 -2.42803 -0.00000
57 Torsion 2 3 4 18 177.60005 0.00000
58 Torsion 2 3 12 13 22.48494 0.00000
59 Torsion 2 3 12 14 -158.31099 0.00000
60 Torsion 2 7 6 5 -3.40485 -0.00001
61 Torsion 2 7 6 19 177.23131 0.00000
62 Torsion 2 7 8 9 44.21158 -0.00000
63 Torsion 2 7 8 10 -138.14319 -0.00000
64 Torsion 3 2 1 15 50.76221 0.00000
65 Torsion 3 2 1 16 -66.60432 -0.00002
66 Torsion 3 2 1 17 171.46388 0.00001
67 Torsion 3 2 7 6 2.12408 0.00000
68 Torsion 3 2 7 8 -177.84834 -0.00000
69 Torsion 3 4 5 6 1.11798 -0.00000
70 Torsion 3 4 5 11 -178.85699 -0.00000
71 Torsion 4 3 2 7 0.82034 0.00000
72 Torsion 4 3 12 13 -157.85108 0.00000
73 Torsion 4 3 12 14 21.35299 -0.00000
74 Torsion 4 5 6 7 1.61779 0.00001
75 Torsion 4 5 6 19 -179.02087 -0.00000
76 Torsion 4 5 11 20 -0.14249 -0.00001
77 Torsion 5 4 3 12 177.91856 -0.00000
78 Torsion 5 6 7 8 176.56946 -0.00000
79 Torsion 6 5 4 18 -178.91123 -0.00001
80 Torsion 6 5 11 20 179.88228 -0.00001
81 Torsion 6 7 8 9 -135.76363 -0.00001
82 Torsion 6 7 8 10 41.88160 -0.00001
83 Torsion 7 2 1 15 -131.37500 0.00001
84 Torsion 7 2 1 16 111.25847 -0.00001
85 Torsion 7 2 1 17 -10.67333 0.00001
86 Torsion 7 2 3 12 -179.54998 -0.00000
87 Torsion 7 6 5 11 -178.40573 0.00001
88 Torsion 8 7 6 19 -2.79438 0.00001
89 Torsion 11 5 4 18 1.11380 -0.00000
90 Torsion 11 5 6 19 0.95561 -0.00000
91 Torsion 12 3 4 18 -2.05337 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 353.8
Time prior to 1st pass: 353.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837247466 -1.64D+03 3.42D-05 2.09D-05 354.7
d= 0,ls=0.0,diis 2 -754.9837301639 -5.42D-06 6.58D-06 6.34D-07 355.7
d= 0,ls=0.0,diis 3 -754.9837299606 2.03D-07 6.77D-06 2.53D-06 356.6
Total DFT energy = -754.983729960644
One electron energy = -2792.017243063265
Coulomb energy = 1245.652510433127
Exchange-Corr. energy = -95.869352739522
Nuclear repulsion energy = 887.250355409017
Numeric. integr. density = 102.000015988670
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912400D+00
MO Center= -2.3D+00, -7.5D-02, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136108D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351058 8 N s 111 0.243543 8 N s
122 0.232353 9 O s 137 0.233012 10 O s
126 0.194110 9 O s 141 0.189883 10 O s
106 -0.163761 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134437D+00
MO Center= -8.3D-01, 2.7D+00, 9.0D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351254 12 N s 171 0.239657 12 N s
182 0.234059 13 O s 197 0.231045 14 O s
186 0.195892 13 O s 201 0.188607 14 O s
166 -0.163498 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009148D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469241 11 O s 152 0.437361 11 O s
151 -0.201078 11 O s 62 0.158986 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743395D-01
MO Center= -7.0D-01, -2.9D+00, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316393 9 O s 137 -0.314629 10 O s
126 0.300579 9 O s 141 -0.297540 10 O s
108 -0.217469 8 N px 110 -0.217443 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719067D-01
MO Center= -8.5D-01, 2.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314053 13 O s 197 -0.314147 14 O s
201 -0.310348 14 O s 186 0.307976 13 O s
168 -0.267678 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356936D-01
MO Center= 2.9D-01, -5.2D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202858 7 C s 32 0.200987 3 C s
17 0.194126 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658787D-01
MO Center= 7.0D-02, 2.1D-02, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226401 3 C s 92 -0.222459 7 C s
109 -0.168534 8 N py 169 -0.168820 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391791D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225381 5 C s 17 -0.195171 2 C s
77 0.160885 6 C s 47 0.158173 4 C s
66 0.155995 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863204D-01
MO Center= -7.8D-01, -5.2D-02, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206440 1 C s 6 0.201237 1 C s
111 -0.166348 8 N s 109 -0.164919 8 N py
171 -0.164688 12 N s 17 0.162961 2 C s
169 0.158697 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543273D-01
MO Center= 8.8D-01, 2.9D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241032 4 C s 51 0.216991 4 C s
77 -0.215337 6 C s 64 0.208710 5 C py
81 -0.183197 6 C s 171 -0.179614 12 N s
33 0.150868 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273426D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247754 1 C s 2 0.230954 1 C s
18 -0.195180 2 C px 94 -0.173045 7 C py
34 0.156643 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776221D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267742 11 O px 93 0.188103 7 C px
154 0.181142 11 O py 81 0.168570 6 C s
62 -0.158859 5 C s 6 0.157046 1 C s
221 0.152863 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432212D-01
MO Center= -2.5D-01, 7.5D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318276 12 N s 186 -0.268685 13 O s
201 -0.261801 14 O s 167 0.204532 12 N s
111 -0.184636 8 N s 19 -0.183252 2 C py
141 0.175626 10 O s 197 -0.162815 14 O s
182 -0.160489 13 O s 32 -0.157888 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228545D-01
MO Center= 2.9D-01, -6.6D-01, -5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261746 10 O s 111 0.245996 8 N s
126 -0.238016 9 O s 186 -0.185721 13 O s
63 -0.178192 5 C px 153 0.161007 11 O px
49 -0.157920 4 C py 107 0.156720 8 N s
109 -0.150512 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021674D-01
MO Center= -7.7D-02, -2.8D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219522 8 N px 170 -0.176913 12 N pz
33 -0.175828 3 C px 110 -0.169929 8 N pz
125 -0.166110 9 O pz 48 0.164879 4 C px
64 0.160824 5 C py 126 0.155637 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888112D-01
MO Center= -2.9D-01, 3.3D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.244968 12 N py 110 0.229820 8 N pz
201 0.200355 14 O s 108 -0.183823 8 N px
170 -0.179689 12 N pz 200 -0.157287 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834457D-01
MO Center= -1.9D-01, 1.8D+00, 6.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.334166 12 N pz 201 0.217072 14 O s
198 0.188246 14 O px 48 0.182477 4 C px
174 0.180890 12 N pz 185 0.172846 13 O pz
169 -0.155228 12 N py 33 -0.153853 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756947D-01
MO Center= -3.6D-01, -4.9D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.216074 8 N py 126 0.216824 9 O s
170 0.214013 12 N pz 19 0.180569 2 C py
123 -0.178478 9 O px 94 -0.173289 7 C py
186 -0.162293 13 O s 49 -0.160492 4 C py
110 0.157430 8 N pz 183 0.151290 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677036D-01
MO Center= 5.2D-02, -1.5D+00, 4.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315678 10 O s 110 -0.267927 8 N pz
139 -0.214975 10 O py 126 -0.193143 9 O s
123 0.181487 9 O px 137 0.157840 10 O s
138 0.153900 10 O px 79 0.151655 6 C py
109 0.152142 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646056D-01
MO Center= 3.2D-02, -5.9D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194326 9 O s 168 0.186433 12 N px
108 0.184523 8 N px 186 0.185358 13 O s
141 -0.181451 10 O s 78 -0.169077 6 C px
81 -0.162810 6 C s 183 -0.163446 13 O px
219 -0.153352 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498589D-01
MO Center= -3.9D-01, 1.6D+00, 3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256276 12 N px 201 -0.237233 14 O s
199 -0.229056 14 O py 186 0.227770 13 O s
183 -0.222791 13 O px 21 0.165082 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375311D-01
MO Center= 1.2D-01, -1.1D+00, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243117 8 N px 78 0.226090 6 C px
93 -0.213774 7 C px 125 -0.194005 9 O pz
153 0.187883 11 O px 140 -0.164827 10 O pz
19 -0.163711 2 C py 64 -0.155315 5 C py
63 -0.154104 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025811D-01
MO Center= 7.6D-01, 5.5D-02, -9.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260387 5 C pz 155 0.260236 11 O pz
5 0.184176 1 C pz 20 0.170076 2 C pz
159 0.168584 11 O pz 80 0.159214 6 C pz
50 0.155494 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922528D-01
MO Center= 9.9D-01, -1.2D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237027 6 C py 154 -0.211876 11 O py
4 0.191726 1 C py 49 0.184893 4 C py
64 -0.160363 5 C py 219 -0.161006 19 H s
153 0.158658 11 O px 217 0.157288 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819925D-01
MO Center= -3.7D-01, 1.0D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332890 1 C pz 155 -0.276991 11 O pz
65 -0.212173 5 C pz 159 -0.186637 11 O pz
213 0.172961 16 H s 9 0.167212 1 C pz
211 -0.152444 15 H s 20 0.151563 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672253D-01
MO Center= -4.4D-01, 4.5D-03, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345183 2 C px 3 0.323400 1 C px
78 -0.200654 6 C px 7 0.184124 1 C px
93 0.170007 7 C px 51 0.156394 4 C s
49 -0.152156 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529489D-01
MO Center= -1.3D+00, -1.4D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355732 1 C py 215 -0.225539 17 H s
216 -0.187189 17 H s 33 0.182622 3 C px
8 0.172243 1 C py 48 -0.150833 4 C px
211 0.150677 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524177D-01
MO Center= 2.0D+00, -2.5D-02, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.338130 11 O py 153 -0.221750 11 O px
64 -0.219268 5 C py 158 0.207490 11 O py
79 0.203198 6 C py 49 0.193209 4 C py
156 -0.193621 11 O s 51 -0.187276 4 C s
157 -0.168591 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226704D-01
MO Center= 5.1D-01, -3.4D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349004 11 O pz 159 0.252883 11 O pz
95 -0.224559 7 C pz 35 -0.211297 3 C pz
5 0.199002 1 C pz 20 -0.170834 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849953D-01
MO Center= -3.2D-01, 5.0D-01, 3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.283337 13 O pz 95 0.217113 7 C pz
35 -0.212741 3 C pz 200 -0.207246 14 O pz
189 0.197107 13 O pz 50 -0.195805 4 C pz
80 0.185628 6 C pz 123 0.171916 9 O px
183 0.164001 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835747D-01
MO Center= -4.9D-01, -2.0D+00, -7.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.362133 10 O px 125 0.312021 9 O pz
140 -0.263176 10 O pz 142 0.244966 10 O px
129 0.221491 9 O pz 123 -0.212845 9 O px
144 -0.185152 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802203D-01
MO Center= -6.4D-01, 1.4D+00, -3.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.359676 14 O pz 185 -0.324426 13 O pz
204 0.251290 14 O pz 198 0.232297 14 O px
189 -0.227367 13 O pz 123 0.184799 9 O px
140 0.172879 10 O pz 202 0.156420 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700818D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321868 9 O py 184 -0.296529 13 O py
199 -0.259019 14 O py 139 0.229526 10 O py
128 0.225071 9 O py 188 -0.205481 13 O py
203 -0.182107 14 O py 36 -0.169268 3 C s
143 0.165285 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600458D-01
MO Center= -6.3D-01, -1.9D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.295992 9 O py 139 0.284848 10 O py
199 0.273498 14 O py 128 0.210972 9 O py
184 0.206643 13 O py 143 0.204873 10 O py
198 -0.204018 14 O px 203 0.194321 14 O py
94 0.180106 7 C py 34 0.168307 3 C py
Vector 49 Occ=2.000000D+00 E=-2.447933D-01
MO Center= -9.0D-01, 1.8D+00, 8.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.451425 13 O py 198 0.343819 14 O px
188 0.306004 13 O py 202 0.238523 14 O px
124 0.186168 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435712D-01
MO Center= -3.1D-01, -1.6D+00, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328550 9 O py 138 -0.263746 10 O px
139 -0.226564 10 O py 128 0.222835 9 O py
140 -0.217559 10 O pz 80 0.204652 6 C pz
142 -0.181348 10 O px 184 -0.165983 13 O py
125 -0.163877 9 O pz 144 -0.151977 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303603D-01
MO Center= 9.6D-01, -4.0D-02, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338308 11 O pz 20 0.294616 2 C pz
159 0.267123 11 O pz 65 -0.242454 5 C pz
50 -0.226878 4 C pz 24 0.206629 2 C pz
80 -0.183739 6 C pz 54 -0.178248 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305107D-01
MO Center= -1.9D-01, 8.0D-01, -1.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319366 12 N pz 185 -0.271248 13 O pz
200 -0.254491 14 O pz 54 -0.241751 4 C pz
80 0.241199 6 C pz 84 0.239609 6 C pz
174 0.239299 12 N pz 50 -0.228337 4 C pz
189 -0.224336 13 O pz 204 -0.215381 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217401D-01
MO Center= -6.8D-01, -1.1D+00, -7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303451 8 N pz 108 -0.263627 8 N px
114 0.255353 8 N pz 140 -0.240278 10 O pz
125 -0.233995 9 O pz 170 0.228709 12 N pz
20 -0.223734 2 C pz 24 -0.212141 2 C pz
123 0.204919 9 O px 144 -0.197555 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583712D-02
MO Center= 3.2D-01, -4.4D-01, -6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418545 7 C pz 95 0.395792 7 C pz
54 0.360009 4 C pz 50 0.282799 4 C pz
24 -0.227515 2 C pz 65 -0.218129 5 C pz
69 -0.215881 5 C pz 20 -0.202526 2 C pz
110 -0.193987 8 N pz 39 -0.185935 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.126514D-02
MO Center= 4.4D-01, 6.1D-01, 6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.363384 3 C pz 69 -0.361786 5 C pz
65 -0.352742 5 C pz 35 0.340286 3 C pz
84 0.328440 6 C pz 24 -0.282548 2 C pz
170 -0.283305 12 N pz 20 -0.269250 2 C pz
80 0.253263 6 C pz 174 -0.218257 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.341439D-03
MO Center= 3.5D+00, 1.1D+00, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285252 20 H s 156 -0.957756 11 O s
53 -0.576739 4 C py 218 0.491126 18 H s
158 -0.434740 11 O py 66 -0.354473 5 C s
154 -0.305478 11 O py 67 0.288020 5 C px
68 -0.249755 5 C py 38 0.186073 3 C py
Vector 57 Occ=0.000000D+00 E= 2.896321D-02
MO Center= 4.1D-01, 2.4D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809568 8 N s 171 0.792906 12 N s
96 -0.634184 7 C s 218 0.633290 18 H s
220 0.604680 19 H s 66 -0.561162 5 C s
36 -0.532140 3 C s 6 0.529462 1 C s
156 0.326312 11 O s 51 -0.316981 4 C s
Vector 58 Occ=0.000000D+00 E= 6.895309D-02
MO Center= 4.8D-01, 9.0D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578308 16 H s 69 0.451742 5 C pz
54 -0.430925 4 C pz 84 -0.426633 6 C pz
39 0.356763 3 C pz 65 0.356180 5 C pz
99 0.332204 7 C pz 9 -0.324611 1 C pz
218 0.311731 18 H s 80 -0.284959 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.352219D-02
MO Center= 7.9D-02, 3.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.946252 18 H s 212 0.852489 15 H s
6 -0.787839 1 C s 111 -0.693517 8 N s
220 -0.566262 19 H s 171 0.560858 12 N s
53 -0.493902 4 C py 51 -0.483786 4 C s
81 0.387843 6 C s 83 -0.378464 6 C py
Vector 60 Occ=0.000000D+00 E= 9.365948D-02
MO Center= 2.9D-01, -4.5D-01, -6.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.324054 19 H s 6 -1.057817 1 C s
83 0.749165 6 C py 171 -0.692719 12 N s
38 0.640505 3 C py 216 0.576323 17 H s
218 0.578070 18 H s 82 -0.536830 6 C px
214 0.505984 16 H s 212 0.477973 15 H s
Vector 61 Occ=0.000000D+00 E= 1.049114D-01
MO Center= -1.2D+00, 1.9D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.583254 1 C s 212 -1.107791 15 H s
214 -1.002571 16 H s 111 -0.866911 8 N s
218 0.775824 18 H s 8 0.465565 1 C py
21 -0.412430 2 C s 7 -0.405233 1 C px
53 -0.383933 4 C py 171 -0.381585 12 N s
Vector 62 Occ=0.000000D+00 E= 1.388926D-01
MO Center= -1.7D+00, -3.3D-01, -6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.601133 17 H s 6 -0.931390 1 C s
96 0.904203 7 C s 8 0.896163 1 C py
171 0.873070 12 N s 36 -0.746567 3 C s
51 0.472798 4 C s 220 -0.442510 19 H s
82 0.390817 6 C px 212 -0.363356 15 H s
Vector 63 Occ=0.000000D+00 E= 1.475993D-01
MO Center= -1.1D+00, 3.1D-01, 8.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.140119 15 H s 214 -1.107845 16 H s
9 1.002667 1 C pz 51 0.852546 4 C s
218 -0.737806 18 H s 220 0.659393 19 H s
81 -0.613655 6 C s 111 -0.498616 8 N s
96 0.478040 7 C s 171 0.390787 12 N s
Vector 64 Occ=0.000000D+00 E= 1.488727D-01
MO Center= -2.3D-01, -4.3D-01, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.095434 8 N s 220 -1.063864 19 H s
214 -0.976542 16 H s 81 0.894124 6 C s
51 -0.781542 4 C s 9 0.748461 1 C pz
83 -0.697314 6 C py 218 0.681444 18 H s
171 -0.660111 12 N s 96 -0.621984 7 C s
Vector 65 Occ=0.000000D+00 E= 1.678955D-01
MO Center= 8.6D-01, 4.5D-01, 4.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.370906 2 C px 67 1.237787 5 C px
7 1.022385 1 C px 218 0.945996 18 H s
6 0.923599 1 C s 53 -0.772337 4 C py
83 0.758067 6 C py 38 0.754085 3 C py
98 -0.735630 7 C py 222 -0.599778 20 H s
Vector 66 Occ=0.000000D+00 E= 1.691983D-01
MO Center= -6.0D-02, 6.3D-02, -9.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.903684 2 C s 66 1.750842 5 C s
36 -0.936929 3 C s 7 -0.885024 1 C px
96 -0.871719 7 C s 81 -0.731405 6 C s
82 -0.672295 6 C px 6 -0.594135 1 C s
52 -0.577710 4 C px 171 0.569917 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026409D-01
MO Center= -4.7D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066726 8 N py 82 0.930458 6 C px
98 0.872704 7 C py 6 -0.867259 1 C s
111 -0.762911 8 N s 141 0.748450 10 O s
97 0.721655 7 C px 126 0.689153 9 O s
22 -0.652187 2 C px 68 0.655360 5 C py
Vector 68 Occ=0.000000D+00 E= 2.119673D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.966485 12 N s 173 0.920804 12 N py
186 -0.821087 13 O s 36 0.754856 3 C s
81 0.724445 6 C s 37 -0.676487 3 C px
201 -0.663287 14 O s 66 -0.632237 5 C s
6 0.608924 1 C s 187 -0.577640 13 O px
Vector 69 Occ=0.000000D+00 E= 2.320993D-01
MO Center= 2.0D-01, 2.0D-01, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966495 5 C s 22 1.621010 2 C px
36 -1.584256 3 C s 6 1.545176 1 C s
7 1.255909 1 C px 83 -1.253767 6 C py
52 -1.215860 4 C px 37 -1.175985 3 C px
21 -1.045887 2 C s 67 -0.911801 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407014D-01
MO Center= 2.3D-01, -4.0D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.921767 7 C s 82 1.366967 6 C px
36 -1.063921 3 C s 97 1.010077 7 C px
81 -0.902949 6 C s 53 -0.797883 4 C py
218 0.795323 18 H s 51 0.742758 4 C s
52 -0.725047 4 C px 66 -0.720517 5 C s
Vector 71 Occ=0.000000D+00 E= 2.611900D-01
MO Center= 1.5D-01, 7.3D-01, -3.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.586914 5 C s 96 -1.411176 7 C s
82 -0.950728 6 C px 38 -0.757175 3 C py
201 0.737159 14 O s 156 -0.666453 11 O s
172 -0.650026 12 N px 22 -0.630103 2 C px
98 0.616207 7 C py 173 -0.610101 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741210D-01
MO Center= -3.5D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.854769 3 C s 52 1.086649 4 C px
114 0.863618 8 N pz 126 0.859410 9 O s
96 -0.849202 7 C s 23 -0.833441 2 C py
112 0.771944 8 N px 66 -0.757512 5 C s
141 -0.713781 10 O s 81 -0.649765 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404156D-01
MO Center= 6.2D-01, -4.0D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.632791 6 C s 97 -1.732660 7 C px
51 -1.570534 4 C s 23 1.550193 2 C py
68 1.471858 5 C py 36 -1.210264 3 C s
37 1.051947 3 C px 83 0.816876 6 C py
113 -0.762822 8 N py 141 -0.733880 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718836D-01
MO Center= 3.0D-03, -5.6D-02, -3.7D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953134 4 C s 22 3.030744 2 C px
81 3.008498 6 C s 66 -2.931078 5 C s
96 -2.939313 7 C s 67 2.871345 5 C px
36 -2.673876 3 C s 37 -2.674478 3 C px
83 2.485704 6 C py 98 -2.437009 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820700D-01
MO Center= -1.4D-02, 1.2D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.563270 2 C s 38 3.009593 3 C py
22 2.613215 2 C px 66 -1.973937 5 C s
37 1.939788 3 C px 98 -1.771019 7 C py
23 1.698514 2 C py 52 1.699225 4 C px
53 -1.453794 4 C py 172 -1.407728 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873113D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.018967 7 C px 82 -2.889125 6 C px
23 2.847771 2 C py 68 -2.399578 5 C py
52 1.974924 4 C px 53 -1.682468 4 C py
37 1.564518 3 C px 98 1.475612 7 C py
83 -1.195377 6 C py 38 1.135059 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373970D-01
MO Center= 3.3D-01, -5.5D-02, -6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426024 2 C pz 95 0.427358 7 C pz
50 0.418476 4 C pz 23 -0.407509 2 C py
37 -0.397865 3 C px 80 0.381240 6 C pz
35 0.369274 3 C pz 99 -0.366661 7 C pz
65 0.336009 5 C pz 97 0.321689 7 C px
Vector 78 Occ=0.000000D+00 E= 4.477676D-01
MO Center= -7.6D-01, 3.3D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.225259 3 C s 96 -1.220254 7 C s
38 1.078299 3 C py 173 0.986940 12 N py
37 -0.879948 3 C px 113 0.859206 8 N py
97 0.811854 7 C px 98 0.790602 7 C py
8 0.591252 1 C py 23 -0.551445 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490141D-01
MO Center= 2.9D-01, -1.1D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.155304 2 C s 96 0.814752 7 C s
98 -0.811375 7 C py 22 0.721584 2 C px
113 -0.582668 8 N py 66 0.577709 5 C s
92 -0.533824 7 C s 38 0.489617 3 C py
36 0.482947 3 C s 67 -0.455123 5 C px
Vector 80 Occ=0.000000D+00 E= 4.754003D-01
MO Center= 8.9D-01, -4.0D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.315097 5 C px 81 1.547855 6 C s
51 1.518001 4 C s 36 -1.386279 3 C s
156 -1.142925 11 O s 96 -1.097384 7 C s
53 -0.983484 4 C py 83 0.920610 6 C py
82 -0.849384 6 C px 21 0.614442 2 C s
Vector 81 Occ=0.000000D+00 E= 4.846491D-01
MO Center= -2.6D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.928333 5 C px 9 0.848636 1 C pz
96 -0.711475 7 C s 53 -0.634070 4 C py
51 0.624683 4 C s 38 0.587654 3 C py
81 0.564337 6 C s 98 0.454288 7 C py
5 -0.445053 1 C pz 82 -0.443095 6 C px
Vector 82 Occ=0.000000D+00 E= 4.959386D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.857200 7 C py 52 0.631371 4 C px
21 -0.531999 2 C s 96 0.516291 7 C s
38 -0.506209 3 C py 7 0.495663 1 C px
37 0.461973 3 C px 113 0.437541 8 N py
36 0.432674 3 C s 51 -0.422572 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110514D-01
MO Center= 5.5D-01, -2.3D-02, 5.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.619280 6 C pz 80 0.564203 6 C pz
51 -0.467764 4 C s 54 0.421747 4 C pz
52 0.392901 4 C px 35 -0.375819 3 C pz
81 -0.373496 6 C s 50 -0.371004 4 C pz
82 0.346136 6 C px 173 -0.336092 12 N py
center of mass
--------------
x = 0.03092605 y = -0.00828280 z = -0.06446192
moments of inertia (a.u.)
------------------
3187.593836316527 28.528720724032 6.288924738531
28.528720724032 1913.984775492466 -82.861721187163
6.288924738531 -82.861721187163 4910.683592206467
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.224353 -0.709112 -0.709112 2.642576
1 0 1 0 0.480028 0.265000 0.265000 -0.049972
1 0 0 1 0.037144 3.182521 3.182521 -6.327898
2 2 0 0 -52.221755 -519.318578 -519.318578 986.415401
2 1 1 0 4.639163 5.948216 5.948216 -7.257268
2 1 0 1 -0.667148 2.219524 2.219524 -5.106196
2 0 2 0 -71.557975 -819.496458 -819.496458 1567.434942
2 0 1 1 0.111350 -20.638540 -20.638540 41.388429
2 0 0 2 -58.682058 -54.816474 -54.816474 50.950890
Line search:
step= 1.00 grad=-2.5D-07 hess= 3.6D-07 energy= -754.983730 mode=accept
new step= 1.00 predicted energy= -754.983730
--------
Step 30
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29728757 -0.07461742 0.05755565
2 C 6.0000 -0.78998562 -0.02314097 -0.01449490
3 C 6.0000 -0.03971688 1.17906837 0.00843173
4 C 6.0000 1.35934991 1.23526173 -0.03393094
5 C 6.0000 2.10322291 0.05002419 -0.05260701
6 C 6.0000 1.42067018 -1.17485781 -0.05258381
7 C 6.0000 0.02399137 -1.18310725 -0.06752620
8 N 7.0000 -0.56732840 -2.54700201 -0.14699621
9 O 8.0000 -1.50950903 -2.72629426 -0.93217153
10 O 8.0000 -0.04011129 -3.42338585 0.55196120
11 O 8.0000 3.46483909 0.01387016 -0.07105656
12 N 7.0000 -0.70471143 2.50882594 0.07367847
13 O 8.0000 -1.85836305 2.56911761 0.52191699
14 O 8.0000 -0.04776819 3.48759309 -0.31612852
15 H 1.0000 -2.75329806 0.59900384 -0.68523284
16 H 1.0000 -2.64426970 0.27642181 1.04218878
17 H 1.0000 -2.66577717 -1.08986931 -0.12518830
18 H 1.0000 1.83555458 2.21951167 -0.05114149
19 H 1.0000 1.97321881 -2.11643754 -0.05113442
20 H 1.0000 3.80307562 0.93316694 -0.07008713
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2503554090
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6425764883 -0.0499718668 -6.3278984404
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 356.7
Time prior to 1st pass: 356.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837301104 -1.64D+03 1.60D-05 1.19D-06 357.7
d= 0,ls=0.0,diis 2 -754.9837273613 2.75D-06 1.33D-05 2.73D-05 358.6
d= 0,ls=0.0,diis 3 -754.9837302346 -2.87D-06 7.88D-07 2.09D-08 359.6
d= 0,ls=0.0,diis 4 -754.9837302352 -5.96D-10 4.21D-07 1.57D-08 360.5
Total DFT energy = -754.983730235227
One electron energy = -2792.017578246046
Coulomb energy = 1245.652861054833
Exchange-Corr. energy = -95.869368453030
Nuclear repulsion energy = 887.250355409017
Numeric. integr. density = 102.000015989872
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912389D+00
MO Center= -2.3D+00, -7.5D-02, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136106D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351058 8 N s 111 0.243544 8 N s
122 0.232336 9 O s 137 0.233026 10 O s
126 0.194094 9 O s 141 0.189896 10 O s
106 -0.163761 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134439D+00
MO Center= -8.3D-01, 2.7D+00, 9.0D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351254 12 N s 171 0.239655 12 N s
182 0.233996 13 O s 197 0.231110 14 O s
186 0.195831 13 O s 201 0.188670 14 O s
166 -0.163498 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009150D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469241 11 O s 152 0.437361 11 O s
151 -0.201078 11 O s 62 0.158986 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743374D-01
MO Center= -7.0D-01, -2.9D+00, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316396 9 O s 137 -0.314623 10 O s
126 0.300580 9 O s 141 -0.297537 10 O s
108 -0.217469 8 N px 110 -0.217445 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.719090D-01
MO Center= -8.5D-01, 2.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314073 13 O s 197 -0.314128 14 O s
201 -0.310340 14 O s 186 0.307989 13 O s
168 -0.267684 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356929D-01
MO Center= 2.9D-01, -5.8D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202863 7 C s 32 0.200979 3 C s
17 0.194116 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658799D-01
MO Center= 7.0D-02, 2.1D-02, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226403 3 C s 92 -0.222454 7 C s
109 -0.168528 8 N py 169 -0.168812 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391778D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225384 5 C s 17 -0.195171 2 C s
77 0.160888 6 C s 47 0.158162 4 C s
66 0.155997 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863186D-01
MO Center= -7.8D-01, -5.2D-02, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206434 1 C s 6 0.201227 1 C s
111 -0.166346 8 N s 109 -0.164917 8 N py
171 -0.164693 12 N s 17 0.162980 2 C s
169 0.158684 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543282D-01
MO Center= 8.8D-01, 2.9D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241034 4 C s 51 0.216991 4 C s
77 -0.215333 6 C s 64 0.208711 5 C py
81 -0.183195 6 C s 171 -0.179614 12 N s
33 0.150864 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273391D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247756 1 C s 2 0.230958 1 C s
18 -0.195181 2 C px 94 -0.173038 7 C py
34 0.156632 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776225D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267740 11 O px 93 0.188103 7 C px
154 0.181144 11 O py 81 0.168576 6 C s
62 -0.158851 5 C s 6 0.157061 1 C s
221 0.152863 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432214D-01
MO Center= -2.5D-01, 7.5D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318280 12 N s 186 -0.268605 13 O s
201 -0.261898 14 O s 167 0.204536 12 N s
111 -0.184629 8 N s 19 -0.183258 2 C py
141 0.175632 10 O s 197 -0.162864 14 O s
182 -0.160450 13 O s 32 -0.157888 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228528D-01
MO Center= 2.9D-01, -6.6D-01, -5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261779 10 O s 111 0.246010 8 N s
126 -0.238003 9 O s 186 -0.185669 13 O s
63 -0.178197 5 C px 153 0.161006 11 O px
49 -0.157933 4 C py 107 0.156729 8 N s
109 -0.150518 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021669D-01
MO Center= -7.7D-02, -2.8D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219476 8 N px 170 -0.176910 12 N pz
33 -0.175874 3 C px 110 -0.169920 8 N pz
125 -0.166070 9 O pz 48 0.164929 4 C px
64 0.160849 5 C py 126 0.155599 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888134D-01
MO Center= -2.9D-01, 3.3D-01, -6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245104 12 N py 110 0.229813 8 N pz
201 0.200595 14 O s 108 -0.183873 8 N px
170 -0.179326 12 N pz 200 -0.157230 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834521D-01
MO Center= -2.0D-01, 1.8D+00, 7.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.334444 12 N pz 201 0.216967 14 O s
198 0.188211 14 O px 48 0.182356 4 C px
174 0.181020 12 N pz 185 0.172788 13 O pz
169 -0.155034 12 N py 33 -0.153738 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756932D-01
MO Center= -3.6D-01, -5.0D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.216190 8 N py 126 0.216753 9 O s
170 0.213906 12 N pz 19 0.180551 2 C py
123 -0.178374 9 O px 94 -0.173319 7 C py
186 -0.162284 13 O s 49 -0.160587 4 C py
110 0.157249 8 N pz 183 0.151242 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677022D-01
MO Center= 5.1D-02, -1.5D+00, 4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315757 10 O s 110 -0.268082 8 N pz
139 -0.215109 10 O py 126 -0.193438 9 O s
123 0.181676 9 O px 137 0.157874 10 O s
138 0.153883 10 O px 79 0.151580 6 C py
109 0.152058 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646022D-01
MO Center= 3.2D-02, -5.9D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194208 9 O s 168 0.186487 12 N px
186 0.185490 13 O s 108 0.184464 8 N px
141 -0.181198 10 O s 78 -0.169087 6 C px
81 -0.162847 6 C s 183 -0.163505 13 O px
219 -0.153429 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498597D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256389 12 N px 201 -0.237059 14 O s
186 0.227957 13 O s 199 -0.229044 14 O py
183 -0.222904 13 O px 21 0.165049 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375317D-01
MO Center= 1.2D-01, -1.1D+00, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243135 8 N px 78 0.226112 6 C px
93 -0.213789 7 C px 125 -0.194017 9 O pz
153 0.187881 11 O px 140 -0.164831 10 O pz
19 -0.163702 2 C py 64 -0.155305 5 C py
63 -0.154099 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025805D-01
MO Center= 7.6D-01, 5.5D-02, -9.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260431 5 C pz 155 0.260289 11 O pz
5 0.184104 1 C pz 20 0.170044 2 C pz
159 0.168619 11 O pz 80 0.159236 6 C pz
50 0.155510 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922544D-01
MO Center= 9.9D-01, -1.2D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.237036 6 C py 154 -0.211877 11 O py
4 0.191694 1 C py 49 0.184904 4 C py
64 -0.160371 5 C py 219 -0.161010 19 H s
153 0.158663 11 O px 217 0.157301 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819880D-01
MO Center= -3.7D-01, 1.0D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332913 1 C pz 155 -0.276957 11 O pz
65 -0.212125 5 C pz 159 -0.186616 11 O pz
213 0.172972 16 H s 9 0.167222 1 C pz
211 -0.152446 15 H s 20 0.151608 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672220D-01
MO Center= -4.4D-01, 4.5D-03, 1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345178 2 C px 3 0.323397 1 C px
78 -0.200632 6 C px 7 0.184121 1 C px
93 0.169977 7 C px 51 0.156436 4 C s
49 -0.152173 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529425D-01
MO Center= -1.3D+00, -1.4D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355490 1 C py 215 -0.225463 17 H s
216 -0.187161 17 H s 33 0.182816 3 C px
8 0.172085 1 C py 48 -0.151343 4 C px
211 0.150447 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524181D-01
MO Center= 2.0D+00, -2.6D-02, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.337601 11 O py 153 -0.221413 11 O px
64 -0.219231 5 C py 158 0.207169 11 O py
79 0.203344 6 C py 49 0.193351 4 C py
156 -0.193352 11 O s 51 -0.187179 4 C s
157 -0.168344 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226684D-01
MO Center= 5.1D-01, -3.5D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349004 11 O pz 159 0.252884 11 O pz
95 -0.224570 7 C pz 35 -0.211277 3 C pz
5 0.199022 1 C pz 20 -0.170812 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849901D-01
MO Center= -3.1D-01, 5.0D-01, 3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.283027 13 O pz 95 0.217257 7 C pz
35 -0.212968 3 C pz 200 -0.206956 14 O pz
50 -0.196032 4 C pz 189 0.196888 13 O pz
80 0.185758 6 C pz 123 0.171646 9 O px
183 0.164021 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835763D-01
MO Center= -4.9D-01, -2.0D+00, -7.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361871 10 O px 125 0.311836 9 O pz
140 -0.263063 10 O pz 142 0.244790 10 O px
129 0.221358 9 O pz 123 -0.212773 9 O px
144 -0.185071 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802282D-01
MO Center= -6.4D-01, 1.4D+00, -3.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.359550 14 O pz 185 -0.324368 13 O pz
204 0.251207 14 O pz 198 0.232087 14 O px
189 -0.227319 13 O pz 123 0.185152 9 O px
140 0.173348 10 O pz 202 0.156273 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700804D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321714 9 O py 184 -0.296257 13 O py
199 -0.259267 14 O py 139 0.229369 10 O py
128 0.224961 9 O py 188 -0.205304 13 O py
203 -0.182271 14 O py 36 -0.169364 3 C s
143 0.165174 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600519D-01
MO Center= -6.3D-01, -1.9D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.295957 9 O py 139 0.285067 10 O py
199 0.273543 14 O py 128 0.210954 9 O py
143 0.205023 10 O py 184 0.205835 13 O py
198 -0.204386 14 O px 203 0.194333 14 O py
94 0.180167 7 C py 34 0.168223 3 C py
Vector 49 Occ=2.000000D+00 E=-2.447892D-01
MO Center= -9.0D-01, 1.8D+00, 9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.451940 13 O py 198 0.343440 14 O px
188 0.306374 13 O py 202 0.238263 14 O px
124 0.186246 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435711D-01
MO Center= -3.1D-01, -1.6D+00, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328682 9 O py 138 -0.263772 10 O px
139 -0.226514 10 O py 128 0.222929 9 O py
140 -0.217551 10 O pz 80 0.204654 6 C pz
142 -0.181367 10 O px 184 -0.166080 13 O py
125 -0.163904 9 O pz 144 -0.151974 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303588D-01
MO Center= 9.6D-01, -4.0D-02, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338278 11 O pz 20 0.294609 2 C pz
159 0.267100 11 O pz 65 -0.242444 5 C pz
50 -0.226855 4 C pz 24 0.206619 2 C pz
80 -0.183722 6 C pz 54 -0.178230 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305110D-01
MO Center= -1.9D-01, 8.0D-01, -1.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319384 12 N pz 185 -0.271328 13 O pz
200 -0.254444 14 O pz 54 -0.241742 4 C pz
80 0.241196 6 C pz 84 0.239607 6 C pz
174 0.239305 12 N pz 50 -0.228333 4 C pz
189 -0.224407 13 O pz 204 -0.215339 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217390D-01
MO Center= -6.8D-01, -1.1D+00, -7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303459 8 N pz 108 -0.263634 8 N px
114 0.255363 8 N pz 140 -0.240271 10 O pz
125 -0.234013 9 O pz 170 0.228694 12 N pz
20 -0.223730 2 C pz 24 -0.212139 2 C pz
123 0.204941 9 O px 144 -0.197547 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583741D-02
MO Center= 3.2D-01, -4.3D-01, -6.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418544 7 C pz 95 0.395790 7 C pz
54 0.360011 4 C pz 50 0.282797 4 C pz
24 -0.227479 2 C pz 65 -0.218079 5 C pz
69 -0.215834 5 C pz 20 -0.202492 2 C pz
110 -0.193990 8 N pz 39 -0.185988 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.126527D-02
MO Center= 4.4D-01, 6.1D-01, 6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.363353 3 C pz 69 -0.361825 5 C pz
65 -0.352779 5 C pz 35 0.340260 3 C pz
84 0.328424 6 C pz 24 -0.282575 2 C pz
170 -0.283280 12 N pz 20 -0.269276 2 C pz
80 0.253251 6 C pz 174 -0.218231 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.338945D-03
MO Center= 3.5D+00, 1.1D+00, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285251 20 H s 156 -0.957760 11 O s
53 -0.576755 4 C py 218 0.491140 18 H s
158 -0.434739 11 O py 66 -0.354479 5 C s
154 -0.305478 11 O py 67 0.288027 5 C px
68 -0.249758 5 C py 38 0.186088 3 C py
Vector 57 Occ=0.000000D+00 E= 2.896221D-02
MO Center= 4.1D-01, 2.5D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809552 8 N s 171 0.792885 12 N s
96 -0.634196 7 C s 218 0.633364 18 H s
220 0.604703 19 H s 66 -0.561173 5 C s
36 -0.532150 3 C s 6 0.529417 1 C s
156 0.326305 11 O s 51 -0.317003 4 C s
Vector 58 Occ=0.000000D+00 E= 6.895352D-02
MO Center= 4.8D-01, 9.0D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578247 16 H s 69 0.451736 5 C pz
54 -0.430931 4 C pz 84 -0.426627 6 C pz
39 0.356784 3 C pz 65 0.356175 5 C pz
99 0.332211 7 C pz 9 -0.324579 1 C pz
218 0.311795 18 H s 80 -0.284956 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.352232D-02
MO Center= 8.0D-02, 3.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.946422 18 H s 212 0.852204 15 H s
6 -0.787495 1 C s 111 -0.693663 8 N s
220 -0.566358 19 H s 171 0.560789 12 N s
53 -0.493978 4 C py 51 -0.483858 4 C s
81 0.387906 6 C s 83 -0.378520 6 C py
Vector 60 Occ=0.000000D+00 E= 9.365976D-02
MO Center= 2.9D-01, -4.5D-01, -6.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.324135 19 H s 6 -1.057308 1 C s
83 0.749203 6 C py 171 -0.692870 12 N s
38 0.640524 3 C py 216 0.576171 17 H s
218 0.578379 18 H s 82 -0.536898 6 C px
214 0.505667 16 H s 212 0.477679 15 H s
Vector 61 Occ=0.000000D+00 E= 1.049146D-01
MO Center= -1.2D+00, 1.9D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.583794 1 C s 212 -1.108081 15 H s
214 -1.002814 16 H s 111 -0.866807 8 N s
218 0.775476 18 H s 8 0.465612 1 C py
21 -0.412549 2 C s 7 -0.405300 1 C px
53 -0.383699 4 C py 171 -0.381525 12 N s
Vector 62 Occ=0.000000D+00 E= 1.388976D-01
MO Center= -1.7D+00, -3.3D-01, -6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.601086 17 H s 6 -0.931402 1 C s
96 0.904294 7 C s 8 0.896145 1 C py
171 0.873136 12 N s 36 -0.746657 3 C s
51 0.472874 4 C s 220 -0.442319 19 H s
82 0.390790 6 C px 212 -0.363440 15 H s
Vector 63 Occ=0.000000D+00 E= 1.476033D-01
MO Center= -1.1D+00, 3.1D-01, 8.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.138711 15 H s 214 -1.104825 16 H s
9 1.000375 1 C pz 51 0.854950 4 C s
218 -0.739911 18 H s 220 0.662544 19 H s
81 -0.616334 6 C s 111 -0.501964 8 N s
96 0.479990 7 C s 83 0.390872 6 C py
Vector 64 Occ=0.000000D+00 E= 1.488741D-01
MO Center= -2.4D-01, -4.3D-01, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.093938 8 N s 220 -1.061946 19 H s
214 -0.979889 16 H s 81 0.892275 6 C s
51 -0.778811 4 C s 9 0.751500 1 C pz
83 -0.696155 6 C py 218 0.679098 18 H s
171 -0.658888 12 N s 96 -0.620342 7 C s
Vector 65 Occ=0.000000D+00 E= 1.678946D-01
MO Center= 8.7D-01, 4.5D-01, 4.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.369955 2 C px 67 1.238082 5 C px
7 1.019717 1 C px 218 0.946598 18 H s
6 0.921780 1 C s 53 -0.771578 4 C py
38 0.754314 3 C py 83 0.757436 6 C py
98 -0.736355 7 C py 222 -0.599781 20 H s
Vector 66 Occ=0.000000D+00 E= 1.691978D-01
MO Center= -6.5D-02, 6.1D-02, -8.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.904531 2 C s 66 1.750713 5 C s
36 -0.936503 3 C s 7 -0.887961 1 C px
96 -0.871836 7 C s 81 -0.732397 6 C s
82 -0.672150 6 C px 6 -0.596684 1 C s
52 -0.576794 4 C px 171 0.569895 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026418D-01
MO Center= -4.7D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066743 8 N py 82 0.930439 6 C px
98 0.872702 7 C py 6 -0.867104 1 C s
111 -0.762818 8 N s 141 0.748498 10 O s
97 0.721619 7 C px 126 0.689038 9 O s
22 -0.652218 2 C px 68 0.655437 5 C py
Vector 68 Occ=0.000000D+00 E= 2.119702D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.966439 12 N s 173 0.920794 12 N py
186 -0.820891 13 O s 36 0.755169 3 C s
81 0.724629 6 C s 37 -0.676392 3 C px
201 -0.663359 14 O s 66 -0.632461 5 C s
6 0.609203 1 C s 187 -0.577524 13 O px
Vector 69 Occ=0.000000D+00 E= 2.321002D-01
MO Center= 2.0D-01, 2.0D-01, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.966419 5 C s 22 1.621054 2 C px
36 -1.584156 3 C s 6 1.545271 1 C s
7 1.255979 1 C px 83 -1.253710 6 C py
52 -1.215873 4 C px 37 -1.176057 3 C px
21 -1.046074 2 C s 67 -0.911804 5 C px
Vector 70 Occ=0.000000D+00 E= 2.407001D-01
MO Center= 2.3D-01, -4.0D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.921600 7 C s 82 1.366980 6 C px
36 -1.063844 3 C s 97 1.010161 7 C px
81 -0.902941 6 C s 53 -0.797846 4 C py
218 0.795261 18 H s 51 0.742924 4 C s
52 -0.725161 4 C px 66 -0.720519 5 C s
Vector 71 Occ=0.000000D+00 E= 2.611888D-01
MO Center= 1.5D-01, 7.3D-01, -3.7D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.586948 5 C s 96 -1.411232 7 C s
82 -0.950770 6 C px 38 -0.757108 3 C py
201 0.736957 14 O s 156 -0.666501 11 O s
172 -0.650078 12 N px 22 -0.630028 2 C px
98 0.616200 7 C py 173 -0.609906 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741223D-01
MO Center= -3.5D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.854801 3 C s 52 1.086677 4 C px
114 0.863601 8 N pz 126 0.859445 9 O s
96 -0.849384 7 C s 23 -0.833426 2 C py
112 0.771973 8 N px 66 -0.757301 5 C s
141 -0.713698 10 O s 81 -0.649776 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404155D-01
MO Center= 6.2D-01, -4.0D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.632788 6 C s 97 -1.732555 7 C px
51 -1.570432 4 C s 23 1.550054 2 C py
68 1.471940 5 C py 36 -1.210298 3 C s
37 1.051789 3 C px 83 0.816939 6 C py
113 -0.762796 8 N py 141 -0.733863 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718844D-01
MO Center= 3.1D-03, -5.6D-02, -3.7D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953161 4 C s 22 3.030638 2 C px
81 3.008365 6 C s 66 -2.930962 5 C s
96 -2.939281 7 C s 67 2.871295 5 C px
36 -2.673840 3 C s 37 -2.674789 3 C px
83 2.485822 6 C py 98 -2.437106 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820702D-01
MO Center= -1.4D-02, 1.2D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.563404 2 C s 38 3.009741 3 C py
22 2.613450 2 C px 66 -1.974121 5 C s
37 1.939590 3 C px 98 -1.771201 7 C py
23 1.698451 2 C py 52 1.699043 4 C px
53 -1.453929 4 C py 172 -1.407722 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873099D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.019105 7 C px 82 -2.889194 6 C px
23 2.847751 2 C py 68 -2.399502 5 C py
52 1.974669 4 C px 53 -1.682742 4 C py
37 1.564275 3 C px 98 1.475291 7 C py
83 -1.195041 6 C py 38 1.135241 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373973D-01
MO Center= 3.3D-01, -5.5D-02, -6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.425994 2 C pz 95 0.427359 7 C pz
50 0.418494 4 C pz 23 -0.407470 2 C py
37 -0.397862 3 C px 80 0.381270 6 C pz
35 0.369263 3 C pz 99 -0.366659 7 C pz
65 0.336028 5 C pz 97 0.321649 7 C px
Vector 78 Occ=0.000000D+00 E= 4.477717D-01
MO Center= -7.6D-01, 3.3D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.225194 3 C s 96 -1.220297 7 C s
38 1.078473 3 C py 173 0.987020 12 N py
37 -0.879863 3 C px 113 0.859170 8 N py
97 0.811659 7 C px 98 0.790673 7 C py
8 0.591150 1 C py 23 -0.551234 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490139D-01
MO Center= 2.9D-01, -1.1D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.155250 2 C s 96 0.814797 7 C s
98 -0.811412 7 C py 22 0.721512 2 C px
113 -0.582737 8 N py 66 0.577703 5 C s
92 -0.533846 7 C s 38 0.489510 3 C py
36 0.482852 3 C s 67 -0.455051 5 C px
Vector 80 Occ=0.000000D+00 E= 4.754001D-01
MO Center= 8.9D-01, -4.0D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.315063 5 C px 81 1.547736 6 C s
51 1.517849 4 C s 36 -1.386233 3 C s
156 -1.142920 11 O s 96 -1.097248 7 C s
53 -0.983397 4 C py 83 0.920583 6 C py
82 -0.849270 6 C px 21 0.614322 2 C s
Vector 81 Occ=0.000000D+00 E= 4.846522D-01
MO Center= -2.6D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.928236 5 C px 9 0.848599 1 C pz
96 -0.711383 7 C s 53 -0.634057 4 C py
51 0.624575 4 C s 38 0.587668 3 C py
81 0.564205 6 C s 98 0.454489 7 C py
5 -0.445041 1 C pz 82 -0.443044 6 C px
Vector 82 Occ=0.000000D+00 E= 4.959376D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856944 7 C py 52 0.631365 4 C px
21 -0.531911 2 C s 96 0.516447 7 C s
38 -0.506208 3 C py 7 0.495741 1 C px
37 0.461876 3 C px 113 0.437448 8 N py
36 0.432816 3 C s 51 -0.422786 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110495D-01
MO Center= 5.5D-01, -2.3D-02, 5.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.619321 6 C pz 80 0.564225 6 C pz
51 -0.467710 4 C s 54 0.421791 4 C pz
52 0.392895 4 C px 35 -0.375808 3 C pz
81 -0.373464 6 C s 50 -0.371038 4 C pz
82 0.346098 6 C px 173 -0.336005 12 N py
center of mass
--------------
x = 0.03092605 y = -0.00828280 z = -0.06446192
moments of inertia (a.u.)
------------------
3187.593836316527 28.528720724032 6.288924738531
28.528720724032 1913.984775492466 -82.861721187163
6.288924738531 -82.861721187163 4910.683592206467
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222596 -0.709990 -0.709990 2.642576
1 0 1 0 0.479514 0.264743 0.264743 -0.049972
1 0 0 1 0.037412 3.182655 3.182655 -6.327898
2 2 0 0 -52.216685 -519.316043 -519.316043 986.415401
2 1 1 0 4.634266 5.945767 5.945767 -7.257268
2 1 0 1 -0.668069 2.219063 2.219063 -5.106196
2 0 2 0 -71.567326 -819.501134 -819.501134 1567.434942
2 0 1 1 0.116067 -20.636181 -20.636181 41.388429
2 0 0 2 -58.681499 -54.816194 -54.816194 50.950890
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341244 -0.141006 0.108764 -0.000010 0.000089 -0.000068
2 C -1.492856 -0.043730 -0.027391 -0.000011 0.000034 0.000051
3 C -0.075054 2.228116 0.015934 0.000011 -0.000060 -0.000026
4 C 2.568799 2.334306 -0.064120 -0.000009 0.000022 -0.000011
5 C 3.974515 0.094532 -0.099413 0.000030 0.000008 0.000019
6 C 2.684677 -2.220159 -0.099369 -0.000038 0.000004 0.000037
7 C 0.045337 -2.235749 -0.127606 0.000014 -0.000080 -0.000061
8 N -1.072095 -4.813136 -0.277783 0.000002 0.000033 0.000013
9 O -2.852558 -5.151949 -1.761549 0.000001 0.000004 0.000002
10 O -0.075799 -6.469261 1.043055 0.000014 -0.000000 0.000001
11 O 6.547596 0.026211 -0.134277 -0.000017 0.000003 -0.000001
12 N -1.331711 4.740994 0.139232 -0.000014 0.000044 0.000007
13 O -3.511797 4.854928 0.986280 0.000006 -0.000005 -0.000001
14 O -0.090269 6.590595 -0.597396 -0.000009 -0.000007 0.000004
15 H -5.202979 1.131953 -1.294902 0.000009 -0.000013 -0.000011
16 H -4.996945 0.522361 1.969451 0.000001 -0.000051 0.000020
17 H -5.037588 -2.059554 -0.236572 -0.000002 -0.000015 0.000037
18 H 3.468695 4.194269 -0.096643 0.000003 -0.000005 0.000007
19 H 3.728843 -3.999487 -0.096630 0.000020 0.000001 -0.000011
20 H 7.186771 1.763430 -0.132445 -0.000001 -0.000006 -0.000008
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.14 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -754.98373024 -1.7D-07 0.00004 0.00001 0.00129 0.00512 375.3
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 1.50990 -0.00000
2 Stretch 1 15 1.10157 -0.00000
3 Stretch 1 16 1.10142 0.00000
4 Stretch 1 17 1.09541 0.00001
5 Stretch 2 3 1.41730 -0.00001
6 Stretch 2 7 1.41806 0.00004
7 Stretch 3 4 1.40084 0.00000
8 Stretch 3 12 1.48820 0.00004
9 Stretch 4 5 1.39946 0.00001
10 Stretch 4 18 1.09353 -0.00000
11 Stretch 5 6 1.40222 0.00001
12 Stretch 5 11 1.36222 -0.00002
13 Stretch 6 7 1.39678 -0.00001
14 Stretch 6 19 1.09173 0.00001
15 Stretch 7 8 1.48869 -0.00004
16 Stretch 8 9 1.23950 -0.00000
17 Stretch 8 10 1.23877 0.00001
18 Stretch 11 20 0.97955 -0.00001
19 Stretch 12 13 1.23914 -0.00001
20 Stretch 12 14 1.24158 -0.00001
21 Bend 1 2 3 123.82105 -0.00000
22 Bend 1 2 7 123.15574 0.00000
23 Bend 2 1 15 111.11423 0.00000
24 Bend 2 1 16 110.26009 -0.00000
25 Bend 2 1 17 111.06663 -0.00000
26 Bend 2 3 4 124.21044 0.00001
27 Bend 2 3 12 121.47305 -0.00000
28 Bend 2 7 6 124.66197 -0.00001
29 Bend 2 7 8 121.56203 0.00000
30 Bend 3 2 7 112.99194 -0.00000
31 Bend 3 4 5 119.82167 -0.00000
32 Bend 3 4 18 118.13202 0.00000
33 Bend 3 12 13 118.38238 -0.00000
34 Bend 3 12 14 117.01335 0.00000
35 Bend 4 3 12 114.31569 -0.00000
36 Bend 4 5 6 118.75590 0.00000
37 Bend 4 5 11 123.63953 0.00001
38 Bend 5 4 18 122.04630 -0.00000
39 Bend 5 6 7 119.46483 0.00000
40 Bend 5 6 19 120.46594 -0.00001
41 Bend 5 11 20 108.67649 0.00000
42 Bend 6 5 11 117.60457 -0.00001
43 Bend 6 7 8 113.77599 0.00001
44 Bend 7 6 19 120.06635 0.00001
45 Bend 7 8 9 117.92216 0.00000
46 Bend 7 8 10 116.67878 -0.00001
47 Bend 9 8 10 125.35206 0.00001
48 Bend 13 12 14 124.59910 0.00000
49 Bend 15 1 16 106.11067 0.00002
50 Bend 15 1 17 108.36189 0.00001
51 Bend 16 1 17 109.78895 -0.00002
52 Torsion 1 2 3 4 178.81121 0.00000
53 Torsion 1 2 3 12 -1.53656 0.00000
54 Torsion 1 2 7 6 -175.90347 0.00000
55 Torsion 1 2 7 8 4.14320 -0.00001
56 Torsion 2 3 4 5 -2.41231 -0.00000
57 Torsion 2 3 4 18 177.60341 0.00000
58 Torsion 2 3 12 13 22.36880 -0.00000
59 Torsion 2 3 12 14 -158.41963 -0.00000
60 Torsion 2 7 6 5 -3.37783 -0.00000
61 Torsion 2 7 6 19 177.23652 0.00000
62 Torsion 2 7 8 9 44.23650 0.00000
63 Torsion 2 7 8 10 -138.12237 -0.00000
64 Torsion 3 2 1 15 50.86290 0.00000
65 Torsion 3 2 1 16 -66.49959 -0.00002
66 Torsion 3 2 1 17 171.56812 0.00001
67 Torsion 3 2 7 6 2.13116 0.00000
68 Torsion 3 2 7 8 -177.82217 -0.00000
69 Torsion 3 4 5 6 1.13848 0.00000
70 Torsion 3 4 5 11 -178.86416 -0.00000
71 Torsion 4 3 2 7 0.79175 -0.00000
72 Torsion 4 3 12 13 -157.94679 0.00000
73 Torsion 4 3 12 14 21.26478 0.00000
74 Torsion 4 5 6 7 1.57728 0.00000
75 Torsion 4 5 6 19 -179.03957 -0.00000
76 Torsion 4 5 11 20 -0.07993 -0.00000
77 Torsion 5 4 3 12 177.91317 -0.00000
78 Torsion 5 6 7 8 176.57872 0.00000
79 Torsion 6 5 4 18 -178.87788 -0.00000
80 Torsion 6 5 11 20 179.91746 -0.00001
81 Torsion 6 7 8 9 -135.72155 -0.00000
82 Torsion 6 7 8 10 41.91958 -0.00001
83 Torsion 7 2 1 15 -131.31496 0.00001
84 Torsion 7 2 1 16 111.32255 -0.00001
85 Torsion 7 2 1 17 -10.60974 0.00001
86 Torsion 7 2 3 12 -179.55602 0.00000
87 Torsion 7 6 5 11 -178.42024 0.00000
88 Torsion 8 7 6 19 -2.80694 0.00001
89 Torsion 11 5 4 18 1.11948 -0.00000
90 Torsion 11 5 6 19 0.96291 0.00000
91 Torsion 12 3 4 18 -2.07111 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 363.3
Time prior to 1st pass: 363.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837271272 -1.64D+03 2.56D-05 1.22D-05 364.2
d= 0,ls=0.0,diis 2 -754.9837302748 -3.15D-06 5.99D-06 4.15D-07 365.2
d= 0,ls=0.0,diis 3 -754.9837300505 2.24D-07 5.81D-06 2.56D-06 366.1
Total DFT energy = -754.983730050458
One electron energy = -2792.021084560166
Coulomb energy = 1245.654756855115
Exchange-Corr. energy = -95.869339662601
Nuclear repulsion energy = 887.251937317194
Numeric. integr. density = 102.000015964069
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912398D+00
MO Center= -2.3D+00, -7.5D-02, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136111D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351059 8 N s 111 0.243530 8 N s
122 0.232285 9 O s 137 0.233088 10 O s
126 0.194043 9 O s 141 0.189949 10 O s
106 -0.163761 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134418D+00
MO Center= -8.3D-01, 2.7D+00, 9.0D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351257 12 N s 171 0.239667 12 N s
182 0.234022 13 O s 197 0.231078 14 O s
186 0.195872 13 O s 201 0.188631 14 O s
166 -0.163499 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009151D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469246 11 O s 152 0.437360 11 O s
151 -0.201077 11 O s 62 0.158987 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743465D-01
MO Center= -7.0D-01, -2.9D+00, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316419 9 O s 137 -0.314608 10 O s
126 0.300581 9 O s 141 -0.297512 10 O s
108 -0.217399 8 N px 110 -0.217494 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.718801D-01
MO Center= -8.5D-01, 2.8D+00, 8.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314058 13 O s 197 -0.314134 14 O s
201 -0.310403 14 O s 186 0.308035 13 O s
168 -0.267852 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356967D-01
MO Center= 2.9D-01, -6.1D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202874 7 C s 32 0.200964 3 C s
17 0.194119 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658821D-01
MO Center= 7.0D-02, 2.2D-02, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226440 3 C s 92 -0.222413 7 C s
109 -0.168453 8 N py 169 -0.168882 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391827D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225384 5 C s 17 -0.195174 2 C s
77 0.160868 6 C s 47 0.158182 4 C s
66 0.156002 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863220D-01
MO Center= -7.9D-01, -5.1D-02, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206438 1 C s 6 0.201227 1 C s
111 -0.166298 8 N s 109 -0.164870 8 N py
171 -0.164758 12 N s 17 0.162973 2 C s
169 0.158736 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543307D-01
MO Center= 8.8D-01, 2.9D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241037 4 C s 51 0.217021 4 C s
77 -0.215332 6 C s 64 0.208712 5 C py
81 -0.183203 6 C s 171 -0.179561 12 N s
33 0.150873 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273400D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247737 1 C s 2 0.230952 1 C s
18 -0.195178 2 C px 94 -0.173055 7 C py
34 0.156630 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776256D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267736 11 O px 93 0.188120 7 C px
154 0.181161 11 O py 81 0.168539 6 C s
62 -0.158872 5 C s 6 0.157041 1 C s
221 0.152864 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432253D-01
MO Center= -2.5D-01, 7.5D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318296 12 N s 186 -0.268606 13 O s
201 -0.261817 14 O s 167 0.204516 12 N s
111 -0.184658 8 N s 19 -0.183269 2 C py
141 0.175705 10 O s 197 -0.162823 14 O s
182 -0.160431 13 O s 32 -0.157900 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228479D-01
MO Center= 2.9D-01, -6.6D-01, -5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261938 10 O s 111 0.246055 8 N s
126 -0.238020 9 O s 186 -0.185714 13 O s
63 -0.178207 5 C px 153 0.161014 11 O px
49 -0.157923 4 C py 107 0.156773 8 N s
109 -0.150605 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021541D-01
MO Center= -7.6D-02, -2.8D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219662 8 N px 33 -0.175915 3 C px
170 -0.176650 12 N pz 110 -0.170223 8 N pz
125 -0.166040 9 O pz 48 0.164982 4 C px
64 0.160907 5 C py 126 0.155306 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888078D-01
MO Center= -2.9D-01, 3.4D-01, -6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245135 12 N py 110 0.229483 8 N pz
201 0.200759 14 O s 108 -0.183708 8 N px
170 -0.179768 12 N pz 200 -0.157244 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834565D-01
MO Center= -2.0D-01, 1.8D+00, 1.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.335007 12 N pz 201 0.216925 14 O s
198 0.188063 14 O px 48 0.182158 4 C px
174 0.181316 12 N pz 185 0.173144 13 O pz
169 -0.154995 12 N py 33 -0.153685 3 C px
Vector 32 Occ=2.000000D+00 E=-4.756969D-01
MO Center= -3.5D-01, -5.5D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.216590 8 N py 126 0.216792 9 O s
170 0.213216 12 N pz 19 0.180644 2 C py
123 -0.178411 9 O px 94 -0.173473 7 C py
186 -0.161959 13 O s 49 -0.160645 4 C py
110 0.157392 8 N pz 183 0.150827 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677085D-01
MO Center= 5.0D-02, -1.5D+00, 4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315635 10 O s 110 -0.268098 8 N pz
139 -0.215149 10 O py 126 -0.193629 9 O s
123 0.181782 9 O px 137 0.157801 10 O s
138 0.153778 10 O px 79 0.151645 6 C py
109 0.151978 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646050D-01
MO Center= 3.1D-02, -5.9D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194451 9 O s 168 0.186407 12 N px
186 0.185406 13 O s 108 0.184476 8 N px
141 -0.181189 10 O s 78 -0.169088 6 C px
81 -0.162855 6 C s 183 -0.163627 13 O px
219 -0.153414 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498494D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256402 12 N px 201 -0.237148 14 O s
199 -0.229199 14 O py 186 0.227953 13 O s
183 -0.223189 13 O px 21 0.165064 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375387D-01
MO Center= 1.3D-01, -1.1D+00, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243188 8 N px 78 0.226129 6 C px
93 -0.213795 7 C px 125 -0.194073 9 O pz
153 0.187920 11 O px 140 -0.164786 10 O pz
19 -0.163670 2 C py 64 -0.155338 5 C py
63 -0.154144 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025759D-01
MO Center= 7.6D-01, 5.5D-02, -9.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260522 5 C pz 155 0.260395 11 O pz
5 0.183936 1 C pz 20 0.169998 2 C pz
159 0.168689 11 O pz 80 0.159295 6 C pz
50 0.155527 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922625D-01
MO Center= 9.8D-01, -1.2D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.236916 6 C py 154 -0.211851 11 O py
4 0.191784 1 C py 49 0.184901 4 C py
64 -0.160308 5 C py 219 -0.160953 19 H s
153 0.158616 11 O px 217 0.157283 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819785D-01
MO Center= -3.7D-01, 1.0D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332904 1 C pz 155 -0.276868 11 O pz
65 -0.212018 5 C pz 159 -0.186560 11 O pz
213 0.172863 16 H s 9 0.167219 1 C pz
211 -0.152609 15 H s 20 0.151696 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672222D-01
MO Center= -4.4D-01, 4.6D-03, 1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345144 2 C px 3 0.323336 1 C px
78 -0.200639 6 C px 7 0.184089 1 C px
93 0.169980 7 C px 51 0.156390 4 C s
49 -0.152194 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529468D-01
MO Center= -1.3D+00, -1.4D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355888 1 C py 215 -0.225650 17 H s
216 -0.187295 17 H s 33 0.182563 3 C px
8 0.172308 1 C py 48 -0.150573 4 C px
211 0.150662 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524265D-01
MO Center= 2.0D+00, -2.4D-02, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.338443 11 O py 153 -0.222007 11 O px
64 -0.219230 5 C py 158 0.207682 11 O py
79 0.203053 6 C py 49 0.193076 4 C py
156 -0.193792 11 O s 51 -0.187298 4 C s
157 -0.168769 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226715D-01
MO Center= 5.1D-01, -3.5D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.348999 11 O pz 159 0.252879 11 O pz
95 -0.224647 7 C pz 35 -0.211186 3 C pz
5 0.199018 1 C pz 20 -0.170782 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849829D-01
MO Center= -3.1D-01, 5.0D-01, 4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.283289 13 O pz 95 0.217504 7 C pz
35 -0.213383 3 C pz 200 -0.206532 14 O pz
50 -0.196420 4 C pz 189 0.197070 13 O pz
80 0.185977 6 C pz 123 0.170850 9 O px
183 0.163639 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835805D-01
MO Center= -5.0D-01, -2.0D+00, -7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361823 10 O px 125 0.312604 9 O pz
140 -0.264155 10 O pz 142 0.244748 10 O px
129 0.221875 9 O pz 123 -0.214251 9 O px
144 -0.185843 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802116D-01
MO Center= -6.4D-01, 1.4D+00, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.360409 14 O pz 185 -0.324659 13 O pz
204 0.251797 14 O pz 198 0.232056 14 O px
189 -0.227529 13 O pz 123 0.184286 9 O px
140 0.172331 10 O pz 202 0.156263 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700781D-01
MO Center= -7.9D-01, 1.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321566 9 O py 184 -0.296148 13 O py
199 -0.259211 14 O py 139 0.229538 10 O py
128 0.224867 9 O py 188 -0.205221 13 O py
203 -0.182218 14 O py 36 -0.169575 3 C s
143 0.165298 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600529D-01
MO Center= -6.3D-01, -1.9D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.295733 9 O py 139 0.285091 10 O py
199 0.273544 14 O py 128 0.210802 9 O py
184 0.206105 13 O py 143 0.205047 10 O py
198 -0.204371 14 O px 203 0.194323 14 O py
94 0.180149 7 C py 34 0.168239 3 C py
Vector 49 Occ=2.000000D+00 E=-2.447754D-01
MO Center= -9.0D-01, 1.8D+00, 8.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.451601 13 O py 198 0.343565 14 O px
188 0.306134 13 O py 202 0.238356 14 O px
124 0.186814 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435864D-01
MO Center= -3.1D-01, -1.6D+00, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328586 9 O py 138 -0.263362 10 O px
139 -0.225929 10 O py 128 0.222884 9 O py
140 -0.217291 10 O pz 80 0.204738 6 C pz
142 -0.181084 10 O px 184 -0.167070 13 O py
125 -0.163763 9 O pz 144 -0.151786 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303608D-01
MO Center= 9.6D-01, -4.1D-02, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338212 11 O pz 20 0.294566 2 C pz
159 0.267045 11 O pz 65 -0.242397 5 C pz
50 -0.226958 4 C pz 24 0.206590 2 C pz
80 -0.183524 6 C pz 54 -0.178311 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305216D-01
MO Center= -1.9D-01, 8.0D-01, -1.5D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319720 12 N pz 185 -0.271629 13 O pz
200 -0.254747 14 O pz 54 -0.241777 4 C pz
80 0.241232 6 C pz 84 0.239632 6 C pz
174 0.239515 12 N pz 50 -0.228340 4 C pz
189 -0.224660 13 O pz 204 -0.215617 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217391D-01
MO Center= -6.8D-01, -1.1D+00, -8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303615 8 N pz 108 -0.263930 8 N px
114 0.255465 8 N pz 140 -0.240355 10 O pz
125 -0.234164 9 O pz 170 0.228408 12 N pz
20 -0.223655 2 C pz 24 -0.212129 2 C pz
123 0.205203 9 O px 144 -0.197616 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583637D-02
MO Center= 3.3D-01, -4.4D-01, -6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418469 7 C pz 95 0.395791 7 C pz
54 0.359969 4 C pz 50 0.282776 4 C pz
24 -0.228618 2 C pz 65 -0.219291 5 C pz
69 -0.217063 5 C pz 20 -0.203554 2 C pz
110 -0.193912 8 N pz 39 -0.184672 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.125587D-02
MO Center= 4.4D-01, 6.2D-01, 6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.363973 3 C pz 69 -0.361109 5 C pz
65 -0.352039 5 C pz 35 0.340810 3 C pz
84 0.329058 6 C pz 170 -0.284076 12 N pz
24 -0.281623 2 C pz 20 -0.268464 2 C pz
80 0.253710 6 C pz 174 -0.218936 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.338983D-03
MO Center= 3.5D+00, 1.1D+00, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285253 20 H s 156 -0.957783 11 O s
53 -0.576650 4 C py 218 0.491007 18 H s
158 -0.434753 11 O py 66 -0.354359 5 C s
154 -0.305487 11 O py 67 0.288021 5 C px
68 -0.249694 5 C py 38 0.185990 3 C py
Vector 57 Occ=0.000000D+00 E= 2.896894D-02
MO Center= 4.1D-01, 2.3D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809954 8 N s 171 0.792473 12 N s
96 -0.634282 7 C s 218 0.633117 18 H s
220 0.604996 19 H s 66 -0.561327 5 C s
6 0.529386 1 C s 36 -0.531791 3 C s
156 0.326079 11 O s 51 -0.316773 4 C s
Vector 58 Occ=0.000000D+00 E= 6.894909D-02
MO Center= 4.8D-01, 9.1D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578327 16 H s 69 0.451599 5 C pz
54 -0.430796 4 C pz 84 -0.426540 6 C pz
39 0.356731 3 C pz 65 0.356086 5 C pz
99 0.332127 7 C pz 9 -0.324554 1 C pz
218 0.313321 18 H s 80 -0.284897 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.353418D-02
MO Center= 8.1D-02, 3.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.946162 18 H s 212 0.851729 15 H s
6 -0.786327 1 C s 111 -0.693811 8 N s
220 -0.566183 19 H s 171 0.560992 12 N s
53 -0.493929 4 C py 51 -0.483728 4 C s
81 0.387644 6 C s 83 -0.378393 6 C py
Vector 60 Occ=0.000000D+00 E= 9.365306D-02
MO Center= 2.9D-01, -4.5D-01, -7.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.323979 19 H s 6 -1.057737 1 C s
83 0.749035 6 C py 171 -0.692743 12 N s
38 0.640291 3 C py 216 0.576801 17 H s
218 0.578090 18 H s 82 -0.536794 6 C px
214 0.504731 16 H s 212 0.478278 15 H s
Vector 61 Occ=0.000000D+00 E= 1.049218D-01
MO Center= -1.3D+00, 1.9D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.584629 1 C s 212 -1.108243 15 H s
214 -1.003112 16 H s 111 -0.866819 8 N s
218 0.774443 18 H s 8 0.465699 1 C py
21 -0.413054 2 C s 7 -0.405305 1 C px
53 -0.383213 4 C py 171 -0.381394 12 N s
Vector 62 Occ=0.000000D+00 E= 1.388815D-01
MO Center= -1.7D+00, -3.4D-01, -6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.602501 17 H s 6 -0.930681 1 C s
96 0.902734 7 C s 8 0.896772 1 C py
171 0.871596 12 N s 36 -0.744963 3 C s
51 0.471611 4 C s 220 -0.444967 19 H s
82 0.391146 6 C px 212 -0.359488 15 H s
Vector 63 Occ=0.000000D+00 E= 1.476175D-01
MO Center= -1.1D+00, 3.0D-01, 7.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.136533 15 H s 214 -1.098241 16 H s
9 0.995656 1 C pz 51 0.858214 4 C s
218 -0.743285 18 H s 220 0.669685 19 H s
81 -0.622033 6 C s 111 -0.508680 8 N s
96 0.481997 7 C s 83 0.395517 6 C py
Vector 64 Occ=0.000000D+00 E= 1.488768D-01
MO Center= -2.6D-01, -4.2D-01, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.089523 8 N s 220 -1.056505 19 H s
214 -0.986617 16 H s 81 0.889077 6 C s
51 -0.775648 4 C s 9 0.757149 1 C pz
83 -0.693059 6 C py 218 0.676155 18 H s
171 -0.659591 12 N s 96 -0.620450 7 C s
Vector 65 Occ=0.000000D+00 E= 1.678879D-01
MO Center= 8.8D-01, 4.6D-01, 4.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.368032 2 C px 67 1.238486 5 C px
7 1.014159 1 C px 218 0.948176 18 H s
6 0.918135 1 C s 53 -0.770128 4 C py
38 0.754717 3 C py 83 0.756255 6 C py
98 -0.738189 7 C py 156 -0.597317 11 O s
Vector 66 Occ=0.000000D+00 E= 1.691858D-01
MO Center= -7.7D-02, 5.9D-02, -8.6D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.906872 2 C s 66 1.749900 5 C s
36 -0.935117 3 C s 7 -0.894340 1 C px
96 -0.871917 7 C s 81 -0.734297 6 C s
82 -0.671823 6 C px 6 -0.602774 1 C s
52 -0.574085 4 C px 171 0.570083 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026207D-01
MO Center= -4.7D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066455 8 N py 82 0.930559 6 C px
6 -0.868258 1 C s 98 0.871830 7 C py
111 -0.764393 8 N s 141 0.748543 10 O s
97 0.721705 7 C px 126 0.689657 9 O s
22 -0.652198 2 C px 68 0.655086 5 C py
Vector 68 Occ=0.000000D+00 E= 2.119780D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.966496 12 N s 173 0.921499 12 N py
186 -0.821094 13 O s 36 0.755275 3 C s
81 0.724213 6 C s 37 -0.676590 3 C px
201 -0.663875 14 O s 66 -0.633692 5 C s
6 0.606235 1 C s 187 -0.578026 13 O px
Vector 69 Occ=0.000000D+00 E= 2.321119D-01
MO Center= 2.0D-01, 2.0D-01, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.967424 5 C s 22 1.620763 2 C px
36 -1.583215 3 C s 6 1.545042 1 C s
7 1.255727 1 C px 83 -1.254067 6 C py
52 -1.215667 4 C px 37 -1.176162 3 C px
21 -1.046104 2 C s 67 -0.911436 5 C px
Vector 70 Occ=0.000000D+00 E= 2.406771D-01
MO Center= 2.3D-01, -4.0D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.920666 7 C s 82 1.365936 6 C px
36 -1.065768 3 C s 97 1.009755 7 C px
81 -0.903269 6 C s 53 -0.797393 4 C py
218 0.795778 18 H s 51 0.742502 4 C s
52 -0.726592 4 C px 66 -0.717104 5 C s
Vector 71 Occ=0.000000D+00 E= 2.611338D-01
MO Center= 1.5D-01, 7.3D-01, -4.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.586246 5 C s 96 -1.413725 7 C s
82 -0.951605 6 C px 38 -0.757475 3 C py
201 0.736534 14 O s 156 -0.665922 11 O s
172 -0.650355 12 N px 22 -0.630334 2 C px
98 0.615434 7 C py 173 -0.609740 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741363D-01
MO Center= -3.5D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.853667 3 C s 52 1.086446 4 C px
114 0.864388 8 N pz 126 0.859690 9 O s
96 -0.846226 7 C s 23 -0.832550 2 C py
112 0.771768 8 N px 66 -0.760465 5 C s
141 -0.714753 10 O s 81 -0.649797 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404164D-01
MO Center= 6.2D-01, -4.0D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.632542 6 C s 97 -1.732866 7 C px
51 -1.571066 4 C s 23 1.550893 2 C py
68 1.471682 5 C py 36 -1.210243 3 C s
37 1.052515 3 C px 83 0.816727 6 C py
113 -0.762848 8 N py 141 -0.733673 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718931D-01
MO Center= 3.2D-03, -5.6D-02, -3.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953432 4 C s 22 3.030064 2 C px
81 3.008960 6 C s 66 -2.930637 5 C s
96 -2.939459 7 C s 67 2.871763 5 C px
36 -2.673920 3 C s 37 -2.674572 3 C px
83 2.485532 6 C py 98 -2.435821 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820729D-01
MO Center= -1.3D-02, 1.2D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.561737 2 C s 38 3.012800 3 C py
22 2.613182 2 C px 66 -1.974975 5 C s
37 1.942974 3 C px 98 -1.767925 7 C py
23 1.704537 2 C py 52 1.703764 4 C px
53 -1.458215 4 C py 172 -1.409375 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873070D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.017470 7 C px 82 -2.887314 6 C px
23 2.844600 2 C py 68 -2.397920 5 C py
52 1.972091 4 C px 53 -1.678840 4 C py
37 1.561571 3 C px 98 1.480444 7 C py
83 -1.196925 6 C py 38 1.128184 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373888D-01
MO Center= 3.3D-01, -5.5D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426011 2 C pz 95 0.427387 7 C pz
50 0.418495 4 C pz 23 -0.406586 2 C py
37 -0.397012 3 C px 80 0.381348 6 C pz
35 0.369314 3 C pz 99 -0.366696 7 C pz
65 0.336046 5 C pz 97 0.320935 7 C px
Vector 78 Occ=0.000000D+00 E= 4.477975D-01
MO Center= -7.6D-01, 3.3D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.224505 3 C s 96 -1.221959 7 C s
38 1.078293 3 C py 173 0.986219 12 N py
37 -0.879705 3 C px 113 0.861351 8 N py
97 0.811590 7 C px 98 0.793591 7 C py
8 0.590620 1 C py 23 -0.550387 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490086D-01
MO Center= 2.9D-01, -1.0D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.156156 2 C s 96 0.810542 7 C s
98 -0.809223 7 C py 22 0.722206 2 C px
66 0.577570 5 C s 113 -0.580067 8 N py
92 -0.533040 7 C s 38 0.492755 3 C py
36 0.486482 3 C s 67 -0.454770 5 C px
Vector 80 Occ=0.000000D+00 E= 4.754064D-01
MO Center= 8.9D-01, -4.1D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.315230 5 C px 81 1.547797 6 C s
51 1.517957 4 C s 36 -1.385403 3 C s
156 -1.143023 11 O s 96 -1.098073 7 C s
53 -0.983451 4 C py 83 0.920398 6 C py
82 -0.849373 6 C px 21 0.614197 2 C s
Vector 81 Occ=0.000000D+00 E= 4.846203D-01
MO Center= -2.6D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.927282 5 C px 9 0.848530 1 C pz
96 -0.710640 7 C s 53 -0.633505 4 C py
51 0.623782 4 C s 38 0.587196 3 C py
81 0.563593 6 C s 98 0.454912 7 C py
5 -0.445194 1 C pz 82 -0.442223 6 C px
Vector 82 Occ=0.000000D+00 E= 4.959579D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856683 7 C py 52 0.631865 4 C px
21 -0.531749 2 C s 96 0.516927 7 C s
38 -0.506751 3 C py 7 0.495747 1 C px
37 0.462645 3 C px 113 0.437443 8 N py
36 0.433177 3 C s 51 -0.423843 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110365D-01
MO Center= 5.5D-01, -2.4D-02, 6.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.619851 6 C pz 80 0.564545 6 C pz
51 -0.466831 4 C s 54 0.421788 4 C pz
52 0.392983 4 C px 35 -0.376003 3 C pz
81 -0.373234 6 C s 50 -0.371109 4 C pz
82 0.345245 6 C px 173 -0.335321 12 N py
center of mass
--------------
x = 0.03092768 y = -0.00822048 z = -0.06476622
moments of inertia (a.u.)
------------------
3187.497708576989 28.447366554687 6.135769000574
28.447366554687 1913.992840345021 -82.999300587151
6.135769000574 -82.999300587151 4910.791550139905
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222251 -0.710218 -0.710218 2.642687
1 0 1 0 0.479899 0.262043 0.262043 -0.044187
1 0 0 1 0.037271 3.196633 3.196633 -6.355996
2 2 0 0 -52.218691 -519.342341 -519.342341 986.465991
2 1 1 0 4.638542 5.926326 5.926326 -7.214111
2 1 0 1 -0.667382 2.184255 2.184255 -5.035893
2 0 2 0 -71.569924 -819.503647 -819.503647 1567.437370
2 0 1 1 0.118471 -20.670299 -20.670299 41.459068
2 0 0 2 -58.679246 -54.792410 -54.792410 50.905573
Line search:
step= 1.00 grad=-1.3D-07 hess= 3.1D-07 energy= -754.983730 mode=accept
new step= 1.00 predicted energy= -754.983730
--------
Step 31
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29723429 -0.07485442 0.05813887
2 C 6.0000 -0.78997629 -0.02314404 -0.01450656
3 C 6.0000 -0.03973892 1.17915383 0.00831520
4 C 6.0000 1.35935467 1.23523001 -0.03393712
5 C 6.0000 2.10325419 0.05000615 -0.05261416
6 C 6.0000 1.42071530 -1.17486706 -0.05281882
7 C 6.0000 0.02403437 -1.18302019 -0.06760027
8 N 7.0000 -0.56736528 -2.54693967 -0.14737298
9 O 8.0000 -1.50933959 -2.72599288 -0.93285713
10 O 8.0000 -0.04043020 -3.42346465 0.55159506
11 O 8.0000 3.46487745 0.01392813 -0.07098665
12 N 7.0000 -0.70468311 2.50884926 0.07343244
13 O 8.0000 -1.85895711 2.56908551 0.52011019
14 O 8.0000 -0.04716498 3.48779897 -0.31502484
15 H 1.0000 -2.75358183 0.59782609 -0.68533166
16 H 1.0000 -2.64392741 0.27770267 1.04232084
17 H 1.0000 -2.66570920 -1.09033679 -0.12329483
18 H 1.0000 1.83554336 2.21949266 -0.05119079
19 H 1.0000 1.97307045 -2.11655497 -0.05140882
20 H 1.0000 3.80305452 0.93325434 -0.06951501
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2519373172
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6426867698 -0.0441867164 -6.3559956445
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 366.3
Time prior to 1st pass: 366.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837302652 -1.64D+03 1.06D-05 5.37D-07 367.2
d= 0,ls=0.0,diis 2 -754.9837290745 1.19D-06 8.91D-06 1.19D-05 368.1
d= 0,ls=0.0,diis 3 -754.9837303212 -1.25D-06 5.34D-07 1.32D-08 369.1
d= 0,ls=0.0,diis 4 -754.9837303216 -3.37D-10 2.30D-07 3.52D-09 370.0
Total DFT energy = -754.983730321564
One electron energy = -2792.020820904443
Coulomb energy = 1245.654508106272
Exchange-Corr. energy = -95.869354840588
Nuclear repulsion energy = 887.251937317194
Numeric. integr. density = 102.000015964685
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912394D+00
MO Center= -2.3D+00, -7.5D-02, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136106D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351057 8 N s 111 0.243528 8 N s
122 0.232324 9 O s 137 0.233048 10 O s
126 0.194078 9 O s 141 0.189913 10 O s
106 -0.163760 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134426D+00
MO Center= -8.3D-01, 2.7D+00, 9.0D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351257 12 N s 171 0.239668 12 N s
182 0.234000 13 O s 197 0.231099 14 O s
186 0.195850 13 O s 201 0.188651 14 O s
166 -0.163499 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009149D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469245 11 O s 152 0.437359 11 O s
151 -0.201077 11 O s 62 0.158987 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743420D-01
MO Center= -7.0D-01, -2.9D+00, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316406 9 O s 137 -0.314619 10 O s
126 0.300574 9 O s 141 -0.297519 10 O s
108 -0.217395 8 N px 110 -0.217493 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.718886D-01
MO Center= -8.5D-01, 2.8D+00, 8.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314065 13 O s 197 -0.314127 14 O s
201 -0.310400 14 O s 186 0.308038 13 O s
168 -0.267857 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356963D-01
MO Center= 2.9D-01, -5.3D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202868 7 C s 32 0.200972 3 C s
17 0.194119 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658828D-01
MO Center= 7.0D-02, 2.2D-02, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226439 3 C s 92 -0.222415 7 C s
109 -0.168449 8 N py 169 -0.168890 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391819D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225384 5 C s 17 -0.195172 2 C s
77 0.160864 6 C s 47 0.158189 4 C s
66 0.156002 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863223D-01
MO Center= -7.9D-01, -5.1D-02, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206435 1 C s 6 0.201225 1 C s
111 -0.166290 8 N s 109 -0.164875 8 N py
171 -0.164772 12 N s 17 0.162976 2 C s
169 0.158735 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543310D-01
MO Center= 8.8D-01, 2.9D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241035 4 C s 51 0.217021 4 C s
77 -0.215333 6 C s 64 0.208711 5 C py
81 -0.183205 6 C s 171 -0.179556 12 N s
33 0.150874 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273392D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247738 1 C s 2 0.230952 1 C s
18 -0.195178 2 C px 94 -0.173054 7 C py
34 0.156628 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776248D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267734 11 O px 93 0.188120 7 C px
154 0.181159 11 O py 81 0.168539 6 C s
62 -0.158873 5 C s 6 0.157040 1 C s
221 0.152863 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432268D-01
MO Center= -2.5D-01, 7.5D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318310 12 N s 186 -0.268605 13 O s
201 -0.261866 14 O s 167 0.204525 12 N s
111 -0.184631 8 N s 19 -0.183260 2 C py
141 0.175645 10 O s 197 -0.162849 14 O s
182 -0.160431 13 O s 32 -0.157901 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228461D-01
MO Center= 2.9D-01, -6.6D-01, -5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261884 10 O s 111 0.246076 8 N s
126 -0.238096 9 O s 186 -0.185676 13 O s
63 -0.178209 5 C px 153 0.161024 11 O px
49 -0.157921 4 C py 107 0.156785 8 N s
109 -0.150573 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021544D-01
MO Center= -7.6D-02, -2.8D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219644 8 N px 33 -0.175940 3 C px
170 -0.176717 12 N pz 110 -0.170110 8 N pz
125 -0.166059 9 O pz 48 0.165005 4 C px
64 0.160914 5 C py 126 0.155364 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888100D-01
MO Center= -2.9D-01, 3.4D-01, -6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245166 12 N py 110 0.229497 8 N pz
201 0.200771 14 O s 108 -0.183766 8 N px
170 -0.179669 12 N pz 200 -0.157209 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834645D-01
MO Center= -2.0D-01, 1.8D+00, 1.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.335156 12 N pz 201 0.216953 14 O s
198 0.188064 14 O px 48 0.182111 4 C px
174 0.181386 12 N pz 185 0.173120 13 O pz
169 -0.154938 12 N py 33 -0.153670 3 C px
Vector 32 Occ=2.000000D+00 E=-4.757008D-01
MO Center= -3.5D-01, -5.6D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.216574 8 N py 126 0.216905 9 O s
170 0.213026 12 N pz 19 0.180645 2 C py
123 -0.178544 9 O px 94 -0.173486 7 C py
186 -0.161956 13 O s 49 -0.160652 4 C py
110 0.157545 8 N pz 183 0.150792 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677014D-01
MO Center= 5.1D-02, -1.5D+00, 4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315581 10 O s 110 -0.267991 8 N pz
139 -0.215023 10 O py 126 -0.193311 9 O s
123 0.181609 9 O px 137 0.157781 10 O s
138 0.153789 10 O px 79 0.151742 6 C py
109 0.152005 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646035D-01
MO Center= 3.1D-02, -5.9D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194489 9 O s 168 0.186373 12 N px
108 0.184459 8 N px 186 0.185377 13 O s
141 -0.181518 10 O s 78 -0.169132 6 C px
183 -0.163605 13 O px 81 -0.162777 6 C s
219 -0.153350 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498525D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256401 12 N px 201 -0.237060 14 O s
199 -0.229164 14 O py 186 0.227964 13 O s
183 -0.223183 13 O px 21 0.165073 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375374D-01
MO Center= 1.3D-01, -1.1D+00, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243188 8 N px 78 0.226132 6 C px
93 -0.213789 7 C px 125 -0.194081 9 O pz
153 0.187919 11 O px 140 -0.164798 10 O pz
19 -0.163664 2 C py 64 -0.155339 5 C py
63 -0.154140 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025751D-01
MO Center= 7.6D-01, 5.5D-02, -9.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260518 5 C pz 155 0.260388 11 O pz
5 0.183939 1 C pz 20 0.170002 2 C pz
159 0.168685 11 O pz 80 0.159292 6 C pz
50 0.155529 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922616D-01
MO Center= 9.8D-01, -1.2D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.236922 6 C py 154 -0.211849 11 O py
4 0.191787 1 C py 49 0.184900 4 C py
64 -0.160311 5 C py 219 -0.160955 19 H s
153 0.158614 11 O px 217 0.157283 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819773D-01
MO Center= -3.7D-01, 1.0D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332898 1 C pz 155 -0.276872 11 O pz
65 -0.212023 5 C pz 159 -0.186563 11 O pz
213 0.172861 16 H s 9 0.167217 1 C pz
211 -0.152605 15 H s 20 0.151693 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672215D-01
MO Center= -4.4D-01, 4.6D-03, 1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345148 2 C px 3 0.323339 1 C px
78 -0.200641 6 C px 7 0.184092 1 C px
93 0.169980 7 C px 51 0.156395 4 C s
49 -0.152187 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529471D-01
MO Center= -1.3D+00, -1.4D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355923 1 C py 215 -0.225659 17 H s
216 -0.187302 17 H s 33 0.182526 3 C px
8 0.172329 1 C py 48 -0.150493 4 C px
211 0.150702 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524250D-01
MO Center= 2.0D+00, -2.4D-02, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.338514 11 O py 153 -0.222055 11 O px
64 -0.219232 5 C py 158 0.207725 11 O py
79 0.203033 6 C py 49 0.193051 4 C py
156 -0.193827 11 O s 51 -0.187312 4 C s
157 -0.168805 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226701D-01
MO Center= 5.1D-01, -3.5D-02, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349002 11 O pz 159 0.252881 11 O pz
95 -0.224637 7 C pz 35 -0.211201 3 C pz
5 0.199022 1 C pz 20 -0.170783 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849825D-01
MO Center= -3.1D-01, 5.0D-01, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.283585 13 O pz 95 0.217266 7 C pz
35 -0.213066 3 C pz 200 -0.206959 14 O pz
189 0.197282 13 O pz 50 -0.196144 4 C pz
80 0.185776 6 C pz 123 0.171278 9 O px
183 0.163635 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835758D-01
MO Center= -5.0D-01, -2.0D+00, -7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361982 10 O px 125 0.312350 9 O pz
140 -0.263682 10 O pz 142 0.244862 10 O px
129 0.221709 9 O pz 123 -0.213700 9 O px
144 -0.185512 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802186D-01
MO Center= -6.4D-01, 1.4D+00, -3.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.360258 14 O pz 185 -0.324484 13 O pz
204 0.251693 14 O pz 198 0.231973 14 O px
189 -0.227403 13 O pz 123 0.184515 9 O px
140 0.172559 10 O pz 202 0.156204 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700827D-01
MO Center= -7.9D-01, 1.9D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321599 9 O py 184 -0.296072 13 O py
199 -0.259359 14 O py 139 0.229347 10 O py
128 0.224883 9 O py 188 -0.205174 13 O py
203 -0.182315 14 O py 36 -0.169638 3 C s
143 0.165167 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600552D-01
MO Center= -6.3D-01, -1.9D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.296131 9 O py 139 0.285041 10 O py
199 0.273485 14 O py 128 0.211073 9 O py
143 0.205021 10 O py 184 0.205811 13 O py
198 -0.204373 14 O px 203 0.194278 14 O py
94 0.180189 7 C py 34 0.168181 3 C py
Vector 49 Occ=2.000000D+00 E=-2.447790D-01
MO Center= -9.0D-01, 1.8D+00, 9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.452178 13 O py 198 0.343795 14 O px
188 0.306532 13 O py 202 0.238505 14 O px
124 0.185851 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435829D-01
MO Center= -3.1D-01, -1.6D+00, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328752 9 O py 138 -0.263816 10 O px
139 -0.226464 10 O py 128 0.222981 9 O py
140 -0.217626 10 O pz 80 0.204809 6 C pz
142 -0.181403 10 O px 184 -0.165988 13 O py
125 -0.163868 9 O pz 144 -0.152026 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303604D-01
MO Center= 9.6D-01, -4.1D-02, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338223 11 O pz 20 0.294569 2 C pz
159 0.267054 11 O pz 65 -0.242401 5 C pz
50 -0.226961 4 C pz 24 0.206593 2 C pz
80 -0.183535 6 C pz 54 -0.178314 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305241D-01
MO Center= -1.9D-01, 8.0D-01, -1.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319838 12 N pz 185 -0.271744 13 O pz
200 -0.254822 14 O pz 54 -0.241756 4 C pz
80 0.241220 6 C pz 84 0.239619 6 C pz
174 0.239603 12 N pz 50 -0.228320 4 C pz
189 -0.224758 13 O pz 204 -0.215679 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217381D-01
MO Center= -6.8D-01, -1.1D+00, -8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303684 8 N pz 108 -0.263992 8 N px
114 0.255520 8 N pz 140 -0.240443 10 O pz
125 -0.234194 9 O pz 170 0.228270 12 N pz
20 -0.223621 2 C pz 24 -0.212097 2 C pz
123 0.205233 9 O px 144 -0.197690 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583528D-02
MO Center= 3.3D-01, -4.4D-01, -6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418473 7 C pz 95 0.395789 7 C pz
54 0.359975 4 C pz 50 0.282777 4 C pz
24 -0.228519 2 C pz 65 -0.219183 5 C pz
69 -0.216953 5 C pz 20 -0.203460 2 C pz
110 -0.193915 8 N pz 39 -0.184791 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.125749D-02
MO Center= 4.4D-01, 6.2D-01, 6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.363924 3 C pz 69 -0.361173 5 C pz
65 -0.352104 5 C pz 35 0.340767 3 C pz
84 0.329005 6 C pz 170 -0.284018 12 N pz
24 -0.281706 2 C pz 20 -0.268539 2 C pz
80 0.253673 6 C pz 174 -0.218882 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.338860D-03
MO Center= 3.5D+00, 1.1D+00, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285247 20 H s 156 -0.957772 11 O s
53 -0.576671 4 C py 218 0.491041 18 H s
158 -0.434751 11 O py 66 -0.354381 5 C s
154 -0.305486 11 O py 67 0.288019 5 C px
68 -0.249698 5 C py 38 0.185987 3 C py
Vector 57 Occ=0.000000D+00 E= 2.896853D-02
MO Center= 4.1D-01, 2.3D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.809907 8 N s 171 0.792534 12 N s
96 -0.634261 7 C s 218 0.633144 18 H s
220 0.604930 19 H s 66 -0.561309 5 C s
6 0.529374 1 C s 36 -0.531822 3 C s
156 0.326121 11 O s 51 -0.316788 4 C s
Vector 58 Occ=0.000000D+00 E= 6.894948D-02
MO Center= 4.8D-01, 9.1D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578311 16 H s 69 0.451597 5 C pz
54 -0.430791 4 C pz 84 -0.426540 6 C pz
39 0.356720 3 C pz 65 0.356086 5 C pz
99 0.332125 7 C pz 9 -0.324544 1 C pz
218 0.313360 18 H s 80 -0.284898 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.353404D-02
MO Center= 8.0D-02, 3.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.946159 18 H s 212 0.851772 15 H s
6 -0.786409 1 C s 111 -0.693833 8 N s
220 -0.566150 19 H s 171 0.560927 12 N s
53 -0.493934 4 C py 51 -0.483699 4 C s
81 0.387652 6 C s 83 -0.378359 6 C py
Vector 60 Occ=0.000000D+00 E= 9.365332D-02
MO Center= 2.9D-01, -4.5D-01, -7.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.323941 19 H s 6 -1.057665 1 C s
83 0.749024 6 C py 171 -0.692793 12 N s
38 0.640314 3 C py 216 0.576827 17 H s
218 0.578144 18 H s 82 -0.536753 6 C px
214 0.504695 16 H s 212 0.478220 15 H s
Vector 61 Occ=0.000000D+00 E= 1.049222D-01
MO Center= -1.3D+00, 1.9D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.584656 1 C s 212 -1.108239 15 H s
214 -1.003119 16 H s 111 -0.866775 8 N s
218 0.774503 18 H s 8 0.465681 1 C py
21 -0.413049 2 C s 7 -0.405314 1 C px
53 -0.383239 4 C py 171 -0.381460 12 N s
Vector 62 Occ=0.000000D+00 E= 1.388795D-01
MO Center= -1.7D+00, -3.4D-01, -6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.602466 17 H s 6 -0.930632 1 C s
96 0.902761 7 C s 8 0.896774 1 C py
171 0.871677 12 N s 36 -0.745039 3 C s
51 0.471679 4 C s 220 -0.444810 19 H s
82 0.391091 6 C px 212 -0.359544 15 H s
Vector 63 Occ=0.000000D+00 E= 1.476173D-01
MO Center= -1.1D+00, 3.0D-01, 7.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.136434 15 H s 214 -1.098057 16 H s
9 0.995510 1 C pz 51 0.858363 4 C s
218 -0.743406 18 H s 220 0.669898 19 H s
81 -0.622199 6 C s 111 -0.508882 8 N s
96 0.482125 7 C s 83 0.395643 6 C py
Vector 64 Occ=0.000000D+00 E= 1.488777D-01
MO Center= -2.6D-01, -4.2D-01, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.089433 8 N s 220 -1.056505 19 H s
214 -0.986805 16 H s 81 0.889003 6 C s
51 -0.775444 4 C s 9 0.757333 1 C pz
83 -0.693021 6 C py 218 0.675971 18 H s
171 -0.659413 12 N s 96 -0.620256 7 C s
Vector 65 Occ=0.000000D+00 E= 1.678872D-01
MO Center= 8.8D-01, 4.6D-01, 4.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.367812 2 C px 67 1.238554 5 C px
7 1.013464 1 C px 218 0.948269 18 H s
6 0.917712 1 C s 53 -0.769892 4 C py
38 0.754793 3 C py 83 0.756122 6 C py
98 -0.738394 7 C py 156 -0.597672 11 O s
Vector 66 Occ=0.000000D+00 E= 1.691858D-01
MO Center= -7.9D-02, 5.8D-02, -8.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.907138 2 C s 66 1.749780 5 C s
36 -0.934965 3 C s 7 -0.895162 1 C px
96 -0.871924 7 C s 81 -0.734500 6 C s
82 -0.671690 6 C px 6 -0.603511 1 C s
52 -0.573878 4 C px 171 0.570053 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026229D-01
MO Center= -4.7D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066434 8 N py 82 0.930668 6 C px
6 -0.868100 1 C s 98 0.871882 7 C py
111 -0.764375 8 N s 141 0.748490 10 O s
97 0.721702 7 C px 126 0.689714 9 O s
22 -0.652169 2 C px 68 0.655100 5 C py
Vector 68 Occ=0.000000D+00 E= 2.119728D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.966448 12 N s 173 0.921481 12 N py
186 -0.821038 13 O s 36 0.755340 3 C s
81 0.724214 6 C s 37 -0.676594 3 C px
201 -0.663870 14 O s 66 -0.633679 5 C s
6 0.606408 1 C s 187 -0.577993 13 O px
Vector 69 Occ=0.000000D+00 E= 2.321119D-01
MO Center= 2.0D-01, 2.0D-01, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.967423 5 C s 22 1.620777 2 C px
36 -1.583313 3 C s 6 1.545047 1 C s
7 1.255732 1 C px 83 -1.254056 6 C py
52 -1.215720 4 C px 37 -1.176186 3 C px
21 -1.046085 2 C s 67 -0.911432 5 C px
Vector 70 Occ=0.000000D+00 E= 2.406785D-01
MO Center= 2.3D-01, -4.0D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.920438 7 C s 82 1.365750 6 C px
36 -1.065784 3 C s 97 1.009692 7 C px
81 -0.903191 6 C s 53 -0.797386 4 C py
218 0.795786 18 H s 51 0.742554 4 C s
52 -0.726647 4 C px 66 -0.716872 5 C s
Vector 71 Occ=0.000000D+00 E= 2.611317D-01
MO Center= 1.5D-01, 7.3D-01, -4.0D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.586280 5 C s 96 -1.414138 7 C s
82 -0.951775 6 C px 38 -0.757456 3 C py
201 0.736426 14 O s 156 -0.665859 11 O s
172 -0.650386 12 N px 22 -0.630203 2 C px
98 0.615328 7 C py 173 -0.609613 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741363D-01
MO Center= -3.5D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.853566 3 C s 52 1.086470 4 C px
114 0.864408 8 N pz 126 0.859608 9 O s
96 -0.846020 7 C s 23 -0.832475 2 C py
112 0.771726 8 N px 66 -0.760618 5 C s
141 -0.714894 10 O s 81 -0.649914 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404175D-01
MO Center= 6.2D-01, -4.0D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.632555 6 C s 97 -1.732841 7 C px
51 -1.571100 4 C s 23 1.550921 2 C py
68 1.471683 5 C py 36 -1.210262 3 C s
37 1.052578 3 C px 83 0.816783 6 C py
113 -0.762920 8 N py 141 -0.733712 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718927D-01
MO Center= 3.2D-03, -5.6D-02, -3.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953469 4 C s 22 3.029867 2 C px
81 3.008898 6 C s 66 -2.930502 5 C s
96 -2.939408 7 C s 67 2.871725 5 C px
36 -2.673797 3 C s 37 -2.674759 3 C px
83 2.485513 6 C py 98 -2.435707 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820728D-01
MO Center= -1.3D-02, 1.2D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.562051 2 C s 38 3.012672 3 C py
22 2.613466 2 C px 66 -1.975147 5 C s
37 1.942355 3 C px 98 -1.768437 7 C py
23 1.703717 2 C py 52 1.703166 4 C px
53 -1.458003 4 C py 172 -1.409270 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873067D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.017661 7 C px 82 -2.887502 6 C px
23 2.845013 2 C py 68 -2.398081 5 C py
52 1.972466 4 C px 53 -1.679220 4 C py
37 1.562008 3 C px 98 1.479994 7 C py
83 -1.196763 6 C py 38 1.128919 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373895D-01
MO Center= 3.3D-01, -5.5D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426016 2 C pz 95 0.427382 7 C pz
50 0.418503 4 C pz 23 -0.406609 2 C py
37 -0.397010 3 C px 80 0.381338 6 C pz
35 0.369324 3 C pz 99 -0.366696 7 C pz
65 0.336045 5 C pz 97 0.320950 7 C px
Vector 78 Occ=0.000000D+00 E= 4.477965D-01
MO Center= -7.6D-01, 3.3D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.225002 3 C s 96 -1.221204 7 C s
38 1.078712 3 C py 173 0.986628 12 N py
37 -0.879731 3 C px 113 0.860818 8 N py
97 0.811718 7 C px 98 0.792910 7 C py
8 0.590565 1 C py 23 -0.550486 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490091D-01
MO Center= 2.9D-01, -1.0D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.155940 2 C s 96 0.811643 7 C s
98 -0.809856 7 C py 22 0.722047 2 C px
113 -0.580829 8 N py 66 0.577609 5 C s
92 -0.533292 7 C s 38 0.491865 3 C py
36 0.485443 3 C s 67 -0.454851 5 C px
Vector 80 Occ=0.000000D+00 E= 4.754071D-01
MO Center= 8.9D-01, -4.1D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.315224 5 C px 81 1.547794 6 C s
51 1.517962 4 C s 36 -1.385387 3 C s
156 -1.143023 11 O s 96 -1.098086 7 C s
53 -0.983460 4 C py 83 0.920418 6 C py
82 -0.849346 6 C px 21 0.614237 2 C s
Vector 81 Occ=0.000000D+00 E= 4.846201D-01
MO Center= -2.6D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.927313 5 C px 9 0.848528 1 C pz
96 -0.710651 7 C s 53 -0.633523 4 C py
51 0.623829 4 C s 38 0.587209 3 C py
81 0.563647 6 C s 98 0.454851 7 C py
5 -0.445197 1 C pz 82 -0.442251 6 C px
Vector 82 Occ=0.000000D+00 E= 4.959579D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856608 7 C py 52 0.631725 4 C px
21 -0.531766 2 C s 96 0.516948 7 C s
38 -0.506823 3 C py 7 0.495741 1 C px
37 0.462459 3 C px 113 0.437436 8 N py
36 0.433248 3 C s 51 -0.423869 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110379D-01
MO Center= 5.5D-01, -2.4D-02, 6.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.619818 6 C pz 80 0.564530 6 C pz
51 -0.466881 4 C s 54 0.421766 4 C pz
52 0.392924 4 C px 35 -0.376004 3 C pz
81 -0.373298 6 C s 50 -0.371079 4 C pz
82 0.345378 6 C px 173 -0.335342 12 N py
center of mass
--------------
x = 0.03092768 y = -0.00822048 z = -0.06476622
moments of inertia (a.u.)
------------------
3187.497708576989 28.447366554687 6.135769000574
28.447366554687 1913.992840345021 -82.999300587151
6.135769000574 -82.999300587151 4910.791550139905
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222512 -0.710087 -0.710087 2.642687
1 0 1 0 0.479176 0.261681 0.261681 -0.044187
1 0 0 1 0.038074 3.197035 3.197035 -6.355996
2 2 0 0 -52.218997 -519.342494 -519.342494 986.465991
2 1 1 0 4.633215 5.923663 5.923663 -7.214111
2 1 0 1 -0.669184 2.183354 2.183354 -5.035893
2 0 2 0 -71.569368 -819.503369 -819.503369 1567.437370
2 0 1 1 0.115908 -20.671580 -20.671580 41.459068
2 0 0 2 -58.679461 -54.792517 -54.792517 50.905573
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341143 -0.141454 0.109867 -0.000005 0.000039 -0.000035
2 C -1.492839 -0.043736 -0.027413 -0.000010 0.000001 0.000026
3 C -0.075096 2.228278 0.015713 0.000001 0.000004 -0.000037
4 C 2.568808 2.334246 -0.064132 -0.000001 0.000007 -0.000003
5 C 3.974574 0.094498 -0.099426 0.000020 -0.000002 0.000028
6 C 2.684763 -2.220177 -0.099813 -0.000012 0.000009 0.000016
7 C 0.045418 -2.235584 -0.127746 0.000014 -0.000025 -0.000036
8 N -1.072165 -4.813018 -0.278495 0.000012 0.000002 0.000026
9 O -2.852238 -5.151380 -1.762844 -0.000006 0.000001 -0.000008
10 O -0.076402 -6.469410 1.042364 0.000003 0.000004 -0.000006
11 O 6.547669 0.026320 -0.134145 -0.000014 -0.000001 -0.000004
12 N -1.331658 4.741038 0.138767 -0.000005 -0.000007 0.000014
13 O -3.512920 4.854868 0.982866 -0.000006 -0.000002 0.000001
14 O -0.089129 6.590984 -0.595311 -0.000002 0.000004 0.000000
15 H -5.203515 1.129727 -1.295089 0.000006 0.000000 -0.000005
16 H -4.996298 0.524782 1.969701 0.000001 -0.000023 0.000012
17 H -5.037460 -2.060438 -0.232993 -0.000002 -0.000009 0.000022
18 H 3.468674 4.194233 -0.096737 0.000001 0.000000 0.000001
19 H 3.728563 -3.999709 -0.097149 0.000004 -0.000003 -0.000008
20 H 7.186731 1.763595 -0.131364 0.000001 0.000000 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 2.13 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 31 -754.98373032 -8.6D-08 0.00002 0.00000 0.00092 0.00358 385.1
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 1.50989 -0.00000
2 Stretch 1 15 1.10159 0.00000
3 Stretch 1 16 1.10141 0.00000
4 Stretch 1 17 1.09540 0.00000
5 Stretch 2 3 1.41736 -0.00000
6 Stretch 2 7 1.41801 0.00002
7 Stretch 3 4 1.40085 0.00001
8 Stretch 3 12 1.48811 0.00000
9 Stretch 4 5 1.39946 0.00001
10 Stretch 4 18 1.09354 -0.00000
11 Stretch 5 6 1.40220 0.00000
12 Stretch 5 11 1.36223 -0.00001
13 Stretch 6 7 1.39678 -0.00001
14 Stretch 6 19 1.09173 0.00000
15 Stretch 7 8 1.48876 -0.00001
16 Stretch 8 9 1.23950 0.00001
17 Stretch 8 10 1.23875 -0.00001
18 Stretch 11 20 0.97955 -0.00000
19 Stretch 12 13 1.23915 0.00000
20 Stretch 12 14 1.24160 0.00000
21 Bend 1 2 3 123.82613 -0.00001
22 Bend 1 2 7 123.15040 0.00001
23 Bend 2 1 15 111.10969 -0.00000
24 Bend 2 1 16 110.25823 -0.00000
25 Bend 2 1 17 111.07425 0.00000
26 Bend 2 3 4 124.20303 0.00000
27 Bend 2 3 12 121.47654 -0.00001
28 Bend 2 7 6 124.66936 -0.00000
29 Bend 2 7 8 121.55662 0.00000
30 Bend 3 2 7 112.99156 0.00000
31 Bend 3 4 5 119.82773 -0.00000
32 Bend 3 4 18 118.12620 0.00000
33 Bend 3 12 13 118.38798 -0.00000
34 Bend 3 12 14 117.01340 0.00000
35 Bend 4 3 12 114.31964 0.00001
36 Bend 4 5 6 118.75514 0.00000
37 Bend 4 5 11 123.63752 0.00000
38 Bend 5 4 18 122.04607 0.00000
39 Bend 5 6 7 119.46071 0.00000
40 Bend 5 6 19 120.47787 -0.00000
41 Bend 5 11 20 108.67542 0.00000
42 Bend 6 5 11 117.60734 -0.00000
43 Bend 6 7 8 113.77399 -0.00000
44 Bend 7 6 19 120.05868 -0.00000
45 Bend 7 8 9 117.91689 -0.00000
46 Bend 7 8 10 116.68214 -0.00000
47 Bend 9 8 10 125.35393 0.00000
48 Bend 13 12 14 124.59355 -0.00000
49 Bend 15 1 16 106.09374 0.00001
50 Bend 15 1 17 108.35821 0.00001
51 Bend 16 1 17 109.80756 -0.00001
52 Torsion 1 2 3 4 178.77775 -0.00000
53 Torsion 1 2 3 12 -1.56429 0.00000
54 Torsion 1 2 7 6 -175.88382 0.00000
55 Torsion 1 2 7 8 4.18060 -0.00000
56 Torsion 2 3 4 5 -2.40116 0.00000
57 Torsion 2 3 4 18 177.60695 0.00000
58 Torsion 2 3 12 13 22.28101 -0.00000
59 Torsion 2 3 12 14 -158.50050 -0.00000
60 Torsion 2 7 6 5 -3.36229 -0.00000
61 Torsion 2 7 6 19 177.23604 0.00000
62 Torsion 2 7 8 9 44.24477 0.00000
63 Torsion 2 7 8 10 -138.11489 -0.00000
64 Torsion 3 2 1 15 50.94080 -0.00000
65 Torsion 3 2 1 16 -66.39681 -0.00001
66 Torsion 3 2 1 17 171.64345 0.00001
67 Torsion 3 2 7 6 2.13114 0.00000
68 Torsion 3 2 7 8 -177.80443 -0.00000
69 Torsion 3 4 5 6 1.14385 0.00000
70 Torsion 3 4 5 11 -178.86549 -0.00000
71 Torsion 4 3 2 7 0.77834 -0.00000
72 Torsion 4 3 12 13 -158.02942 0.00000
73 Torsion 4 3 12 14 21.18907 0.00000
74 Torsion 4 5 6 7 1.55934 -0.00000
75 Torsion 4 5 6 19 -179.04155 -0.00000
76 Torsion 4 5 11 20 -0.05225 0.00000
77 Torsion 5 4 3 12 177.91896 -0.00000
78 Torsion 5 6 7 8 176.57773 0.00000
79 Torsion 6 5 4 18 -178.86459 0.00000
80 Torsion 6 5 11 20 179.93850 -0.00000
81 Torsion 6 7 8 9 -135.69733 -0.00000
82 Torsion 6 7 8 10 41.94301 -0.00000
83 Torsion 7 2 1 15 -131.25899 0.00000
84 Torsion 7 2 1 16 111.40340 -0.00001
85 Torsion 7 2 1 17 -10.55634 0.00001
86 Torsion 7 2 3 12 -179.56370 0.00000
87 Torsion 7 6 5 11 -178.43188 0.00000
88 Torsion 8 7 6 19 -2.82395 0.00000
89 Torsion 11 5 4 18 1.12606 -0.00000
90 Torsion 11 5 6 19 0.96723 0.00000
91 Torsion 12 3 4 18 -2.07293 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 372.8
Time prior to 1st pass: 372.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837297981 -1.64D+03 1.05D-05 2.06D-06 373.7
d= 0,ls=0.0,diis 2 -754.9837303276 -5.29D-07 2.91D-06 8.47D-08 374.7
Total DFT energy = -754.983730327645
One electron energy = -2792.022927219799
Coulomb energy = 1245.655593243814
Exchange-Corr. energy = -95.869384675979
Nuclear repulsion energy = 887.252988324320
Numeric. integr. density = 102.000015907701
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912389D+00
MO Center= -2.3D+00, -7.5D-02, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136120D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351064 8 N s 111 0.243525 8 N s
122 0.232312 9 O s 137 0.233061 10 O s
126 0.194069 9 O s 141 0.189921 10 O s
106 -0.163763 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134411D+00
MO Center= -8.3D-01, 2.7D+00, 9.0D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351257 12 N s 171 0.239665 12 N s
182 0.233970 13 O s 197 0.231133 14 O s
186 0.195823 13 O s 201 0.188685 14 O s
166 -0.163499 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009148D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469246 11 O s 152 0.437359 11 O s
151 -0.201077 11 O s 62 0.158986 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743552D-01
MO Center= -7.0D-01, -2.9D+00, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316402 9 O s 137 -0.314623 10 O s
126 0.300561 9 O s 141 -0.297518 10 O s
108 -0.217388 8 N px 110 -0.217506 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.718717D-01
MO Center= -8.5D-01, 2.8D+00, 8.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314073 13 O s 197 -0.314117 14 O s
201 -0.310425 14 O s 186 0.308064 13 O s
168 -0.267934 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356995D-01
MO Center= 2.9D-01, -7.5D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202892 7 C s 32 0.200942 3 C s
17 0.194115 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658839D-01
MO Center= 7.0D-02, 2.3D-02, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226455 3 C s 92 -0.222396 7 C s
109 -0.168433 8 N py 169 -0.168896 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391841D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225386 5 C s 17 -0.195180 2 C s
77 0.160887 6 C s 47 0.158160 4 C s
66 0.156006 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863224D-01
MO Center= -7.9D-01, -5.1D-02, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206429 1 C s 6 0.201212 1 C s
111 -0.166288 8 N s 109 -0.164868 8 N py
171 -0.164776 12 N s 17 0.162981 2 C s
169 0.158742 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543305D-01
MO Center= 8.8D-01, 2.9D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241040 4 C s 51 0.217032 4 C s
77 -0.215331 6 C s 64 0.208715 5 C py
81 -0.183206 6 C s 171 -0.179547 12 N s
33 0.150866 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273394D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247741 1 C s 2 0.230962 1 C s
18 -0.195182 2 C px 94 -0.173056 7 C py
34 0.156622 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776258D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267720 11 O px 93 0.188125 7 C px
154 0.181182 11 O py 81 0.168514 6 C s
62 -0.158884 5 C s 6 0.157033 1 C s
221 0.152863 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432268D-01
MO Center= -2.5D-01, 7.5D-01, 1.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318295 12 N s 186 -0.268507 13 O s
201 -0.261876 14 O s 167 0.204504 12 N s
111 -0.184687 8 N s 19 -0.183295 2 C py
141 0.175729 10 O s 197 -0.162854 14 O s
182 -0.160373 13 O s 32 -0.157900 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228450D-01
MO Center= 2.9D-01, -6.6D-01, -5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261939 10 O s 111 0.246065 8 N s
126 -0.238089 9 O s 186 -0.185708 13 O s
63 -0.178220 5 C px 153 0.161021 11 O px
49 -0.157924 4 C py 107 0.156786 8 N s
109 -0.150626 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021498D-01
MO Center= -7.6D-02, -2.8D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219761 8 N px 33 -0.175960 3 C px
170 -0.176503 12 N pz 110 -0.170343 8 N pz
125 -0.166068 9 O pz 48 0.165031 4 C px
64 0.160952 5 C py 126 0.155206 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888091D-01
MO Center= -2.9D-01, 3.4D-01, -6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245264 12 N py 110 0.229399 8 N pz
201 0.201075 14 O s 108 -0.183637 8 N px
170 -0.179635 12 N pz 200 -0.157228 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834650D-01
MO Center= -2.0D-01, 1.8D+00, 1.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.335394 12 N pz 201 0.216795 14 O s
198 0.187986 14 O px 48 0.182005 4 C px
174 0.181501 12 N pz 185 0.173205 13 O pz
169 -0.154845 12 N py 33 -0.153561 3 C px
Vector 32 Occ=2.000000D+00 E=-4.757028D-01
MO Center= -3.5D-01, -5.6D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.216656 8 N py 126 0.216872 9 O s
170 0.212983 12 N pz 19 0.180672 2 C py
123 -0.178458 9 O px 94 -0.173514 7 C py
186 -0.161837 13 O s 49 -0.160723 4 C py
110 0.157424 8 N pz 183 0.150635 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677065D-01
MO Center= 4.9D-02, -1.5D+00, 4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315785 10 O s 110 -0.268127 8 N pz
139 -0.215246 10 O py 126 -0.193770 9 O s
123 0.181862 9 O px 137 0.157871 10 O s
138 0.153770 10 O px 79 0.151607 6 C py
109 0.152040 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646039D-01
MO Center= 3.2D-02, -5.9D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194247 9 O s 168 0.186462 12 N px
186 0.185565 13 O s 108 0.184373 8 N px
141 -0.181022 10 O s 78 -0.169119 6 C px
183 -0.163788 13 O px 81 -0.162887 6 C s
219 -0.153505 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498470D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256543 12 N px 201 -0.237016 14 O s
186 0.228172 13 O s 199 -0.229259 14 O py
183 -0.223449 13 O px 21 0.165023 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375455D-01
MO Center= 1.3D-01, -1.1D+00, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243202 8 N px 78 0.226165 6 C px
93 -0.213810 7 C px 125 -0.194093 9 O pz
153 0.187939 11 O px 140 -0.164770 10 O pz
19 -0.163643 2 C py 64 -0.155350 5 C py
63 -0.154156 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025731D-01
MO Center= 7.6D-01, 5.5D-02, -9.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260576 5 C pz 155 0.260445 11 O pz
5 0.183831 1 C pz 20 0.169969 2 C pz
159 0.168723 11 O pz 80 0.159333 6 C pz
50 0.155545 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922670D-01
MO Center= 9.8D-01, -1.2D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.236882 6 C py 154 -0.211816 11 O py
4 0.191788 1 C py 49 0.184919 4 C py
64 -0.160302 5 C py 219 -0.160931 19 H s
153 0.158603 11 O px 217 0.157289 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819686D-01
MO Center= -3.7D-01, 1.0D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332902 1 C pz 155 -0.276816 11 O pz
65 -0.211955 5 C pz 159 -0.186529 11 O pz
213 0.172835 16 H s 9 0.167224 1 C pz
211 -0.152636 15 H s 20 0.151747 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672225D-01
MO Center= -4.4D-01, 4.6D-03, 1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345124 2 C px 3 0.323315 1 C px
78 -0.200635 6 C px 7 0.184077 1 C px
93 0.169973 7 C px 51 0.156414 4 C s
49 -0.152206 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529443D-01
MO Center= -1.3D+00, -1.4D-01, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355974 1 C py 215 -0.225700 17 H s
216 -0.187346 17 H s 33 0.182515 3 C px
8 0.172345 1 C py 48 -0.150429 4 C px
211 0.150704 15 H s
Vector 42 Occ=2.000000D+00 E=-3.524289D-01
MO Center= 2.0D+00, -2.4D-02, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.338596 11 O py 153 -0.222163 11 O px
64 -0.219201 5 C py 158 0.207774 11 O py
79 0.202965 6 C py 49 0.192996 4 C py
156 -0.193877 11 O s 51 -0.187308 4 C s
157 -0.168875 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226709D-01
MO Center= 5.1D-01, -3.5D-02, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349012 11 O pz 159 0.252888 11 O pz
95 -0.224702 7 C pz 35 -0.211126 3 C pz
5 0.199049 1 C pz 20 -0.170758 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849757D-01
MO Center= -3.1D-01, 4.9D-01, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.283194 13 O pz 95 0.217515 7 C pz
35 -0.213479 3 C pz 200 -0.206275 14 O pz
50 -0.196536 4 C pz 189 0.197006 13 O pz
80 0.185995 6 C pz 123 0.170994 9 O px
183 0.163396 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835815D-01
MO Center= -5.0D-01, -2.0D+00, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.361847 10 O px 125 0.312643 9 O pz
140 -0.264187 10 O pz 142 0.244766 10 O px
129 0.221905 9 O pz 123 -0.214336 9 O px
144 -0.185867 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802142D-01
MO Center= -6.4D-01, 1.4D+00, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.360820 14 O pz 185 -0.324889 13 O pz
204 0.252085 14 O pz 198 0.231879 14 O px
189 -0.227686 13 O pz 123 0.184058 9 O px
140 0.172128 10 O pz 202 0.156143 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700797D-01
MO Center= -7.9D-01, 1.9D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321636 9 O py 184 -0.295721 13 O py
199 -0.259378 14 O py 139 0.229428 10 O py
128 0.224912 9 O py 188 -0.204936 13 O py
203 -0.182313 14 O py 36 -0.169742 3 C s
143 0.165227 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600595D-01
MO Center= -6.3D-01, -1.9D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.295879 9 O py 139 0.285058 10 O py
199 0.273668 14 O py 128 0.210904 9 O py
143 0.205031 10 O py 184 0.205521 13 O py
198 -0.204719 14 O px 203 0.194388 14 O py
94 0.180161 7 C py 34 0.168199 3 C py
Vector 49 Occ=2.000000D+00 E=-2.447660D-01
MO Center= -9.0D-01, 1.8D+00, 8.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.451849 13 O py 198 0.343153 14 O px
188 0.306321 13 O py 202 0.238077 14 O px
124 0.187212 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435914D-01
MO Center= -3.1D-01, -1.6D+00, -6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328126 9 O py 138 -0.263298 10 O px
139 -0.225974 10 O py 128 0.222564 9 O py
140 -0.217174 10 O pz 80 0.204692 6 C pz
142 -0.181041 10 O px 184 -0.167978 13 O py
125 -0.163670 9 O pz 144 -0.151697 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303623D-01
MO Center= 9.6D-01, -4.2D-02, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338194 11 O pz 20 0.294547 2 C pz
159 0.267030 11 O pz 65 -0.242380 5 C pz
50 -0.226960 4 C pz 24 0.206573 2 C pz
80 -0.183488 6 C pz 54 -0.178309 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305247D-01
MO Center= -1.9D-01, 8.0D-01, -1.5D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.319826 12 N pz 185 -0.271798 13 O pz
200 -0.254779 14 O pz 54 -0.241796 4 C pz
80 0.241253 6 C pz 84 0.239646 6 C pz
174 0.239570 12 N pz 50 -0.228351 4 C pz
189 -0.224808 13 O pz 204 -0.215653 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217387D-01
MO Center= -6.8D-01, -1.1D+00, -8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303673 8 N pz 108 -0.264016 8 N px
114 0.255501 8 N pz 140 -0.240406 10 O pz
125 -0.234202 9 O pz 170 0.228334 12 N pz
20 -0.223631 2 C pz 24 -0.212128 2 C pz
123 0.205266 9 O px 144 -0.197662 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583746D-02
MO Center= 3.3D-01, -4.4D-01, -6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418442 7 C pz 95 0.395795 7 C pz
54 0.359948 4 C pz 50 0.282758 4 C pz
24 -0.229048 2 C pz 65 -0.219703 5 C pz
69 -0.217484 5 C pz 20 -0.203955 2 C pz
110 -0.193885 8 N pz 39 -0.184206 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.124994D-02
MO Center= 4.4D-01, 6.2D-01, 6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.364182 3 C pz 69 -0.360871 5 C pz
65 -0.351791 5 C pz 35 0.340991 3 C pz
84 0.329288 6 C pz 170 -0.284382 12 N pz
24 -0.281265 2 C pz 20 -0.268158 2 C pz
80 0.253876 6 C pz 174 -0.219202 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.340001D-03
MO Center= 3.5D+00, 1.1D+00, -6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285238 20 H s 156 -0.957774 11 O s
53 -0.576684 4 C py 218 0.491058 18 H s
158 -0.434757 11 O py 66 -0.354381 5 C s
154 -0.305487 11 O py 67 0.288038 5 C px
68 -0.249671 5 C py 38 0.185954 3 C py
Vector 57 Occ=0.000000D+00 E= 2.896789D-02
MO Center= 4.1D-01, 2.2D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810186 8 N s 171 0.792227 12 N s
96 -0.634343 7 C s 218 0.632962 18 H s
220 0.605098 19 H s 66 -0.561333 5 C s
6 0.529365 1 C s 36 -0.531638 3 C s
156 0.326040 11 O s 51 -0.316718 4 C s
Vector 58 Occ=0.000000D+00 E= 6.895130D-02
MO Center= 4.8D-01, 9.2D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578257 16 H s 69 0.451562 5 C pz
54 -0.430800 4 C pz 84 -0.426503 6 C pz
39 0.356778 3 C pz 65 0.356057 5 C pz
99 0.332109 7 C pz 9 -0.324572 1 C pz
218 0.314011 18 H s 80 -0.284874 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.353769D-02
MO Center= 8.1D-02, 3.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.946354 18 H s 212 0.851251 15 H s
6 -0.785630 1 C s 111 -0.694020 8 N s
220 -0.566003 19 H s 171 0.561021 12 N s
53 -0.494042 4 C py 51 -0.483831 4 C s
81 0.387522 6 C s 83 -0.378313 6 C py
Vector 60 Occ=0.000000D+00 E= 9.365059D-02
MO Center= 2.9D-01, -4.5D-01, -7.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.324055 19 H s 6 -1.057241 1 C s
83 0.749043 6 C py 171 -0.692895 12 N s
38 0.640205 3 C py 216 0.576929 17 H s
218 0.578155 18 H s 82 -0.536774 6 C px
214 0.503891 16 H s 212 0.478136 15 H s
Vector 61 Occ=0.000000D+00 E= 1.049284D-01
MO Center= -1.3D+00, 1.8D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.585590 1 C s 212 -1.108670 15 H s
214 -1.003499 16 H s 111 -0.866712 8 N s
218 0.773591 18 H s 8 0.465850 1 C py
21 -0.413455 2 C s 7 -0.405365 1 C px
53 -0.382745 4 C py 171 -0.381201 12 N s
Vector 62 Occ=0.000000D+00 E= 1.388842D-01
MO Center= -1.7D+00, -3.4D-01, -6.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.603004 17 H s 6 -0.930619 1 C s
96 0.902024 7 C s 8 0.897144 1 C py
171 0.871009 12 N s 36 -0.744361 3 C s
51 0.470614 4 C s 220 -0.445999 19 H s
82 0.391273 6 C px 212 -0.359258 15 H s
Vector 63 Occ=0.000000D+00 E= 1.476280D-01
MO Center= -1.1D+00, 3.0D-01, 7.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.134744 15 H s 214 -1.094625 16 H s
9 0.993003 1 C pz 51 0.860727 4 C s
218 -0.745499 18 H s 220 0.673229 19 H s
81 -0.625403 6 C s 111 -0.512644 8 N s
96 0.484592 7 C s 83 0.397955 6 C py
Vector 64 Occ=0.000000D+00 E= 1.488781D-01
MO Center= -2.6D-01, -4.1D-01, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.087215 8 N s 220 -1.054040 19 H s
214 -0.990614 16 H s 81 0.887083 6 C s
51 -0.772933 4 C s 9 0.760532 1 C pz
83 -0.691667 6 C py 218 0.673749 18 H s
171 -0.658990 12 N s 96 -0.619223 7 C s
Vector 65 Occ=0.000000D+00 E= 1.678858D-01
MO Center= 8.9D-01, 4.6D-01, 4.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.366707 2 C px 67 1.238739 5 C px
7 1.010264 1 C px 218 0.949477 18 H s
6 0.915598 1 C s 53 -0.769236 4 C py
38 0.755207 3 C py 83 0.755191 6 C py
98 -0.739213 7 C py 156 -0.599098 11 O s
Vector 66 Occ=0.000000D+00 E= 1.691814D-01
MO Center= -8.5D-02, 5.6D-02, -8.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.908289 2 C s 66 1.749383 5 C s
36 -0.934177 3 C s 7 -0.898700 1 C px
96 -0.872063 7 C s 81 -0.735566 6 C s
82 -0.671596 6 C px 6 -0.606727 1 C s
52 -0.572426 4 C px 171 0.569896 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026124D-01
MO Center= -4.7D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066312 8 N py 82 0.930568 6 C px
6 -0.868578 1 C s 98 0.871416 7 C py
111 -0.765004 8 N s 141 0.748565 10 O s
97 0.721704 7 C px 126 0.689836 9 O s
22 -0.652154 2 C px 68 0.654983 5 C py
Vector 68 Occ=0.000000D+00 E= 2.119893D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.966659 12 N s 173 0.921845 12 N py
186 -0.820999 13 O s 36 0.755445 3 C s
81 0.724185 6 C s 37 -0.676496 3 C px
201 -0.664268 14 O s 66 -0.634325 5 C s
6 0.605352 1 C s 187 -0.578138 13 O px
Vector 69 Occ=0.000000D+00 E= 2.321209D-01
MO Center= 2.0D-01, 2.0D-01, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.967967 5 C s 22 1.620765 2 C px
36 -1.582729 3 C s 6 1.545026 1 C s
7 1.255738 1 C px 83 -1.254233 6 C py
52 -1.215422 4 C px 37 -1.176099 3 C px
21 -1.046211 2 C s 67 -0.911392 5 C px
Vector 70 Occ=0.000000D+00 E= 2.406662D-01
MO Center= 2.3D-01, -4.0D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.920000 7 C s 82 1.365519 6 C px
36 -1.066373 3 C s 97 1.009703 7 C px
81 -0.903577 6 C s 53 -0.797090 4 C py
218 0.795793 18 H s 51 0.742628 4 C s
52 -0.727234 4 C px 66 -0.715642 5 C s
Vector 71 Occ=0.000000D+00 E= 2.611143D-01
MO Center= 1.5D-01, 7.3D-01, -4.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.585847 5 C s 96 -1.414534 7 C s
82 -0.951858 6 C px 38 -0.757675 3 C py
201 0.736155 14 O s 156 -0.665732 11 O s
172 -0.650566 12 N px 22 -0.630546 2 C px
98 0.615112 7 C py 173 -0.609461 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741479D-01
MO Center= -3.5D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.853485 3 C s 52 1.086555 4 C px
114 0.864634 8 N pz 126 0.859852 9 O s
96 -0.845387 7 C s 23 -0.832251 2 C py
112 0.771791 8 N px 66 -0.761472 5 C s
141 -0.715045 10 O s 81 -0.649726 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404198D-01
MO Center= 6.2D-01, -4.0D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.632497 6 C s 97 -1.732934 7 C px
51 -1.571098 4 C s 23 1.551100 2 C py
68 1.471671 5 C py 36 -1.210357 3 C s
37 1.052496 3 C px 83 0.816731 6 C py
113 -0.762684 8 N py 141 -0.733522 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718979D-01
MO Center= 3.3D-03, -5.6D-02, -3.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953688 4 C s 22 3.030079 2 C px
81 3.009116 6 C s 66 -2.930762 5 C s
96 -2.939658 7 C s 67 2.871964 5 C px
36 -2.674185 3 C s 37 -2.674456 3 C px
83 2.485498 6 C py 98 -2.435502 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820763D-01
MO Center= -1.3D-02, 1.2D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.561029 2 C s 38 3.014156 3 C py
22 2.612970 2 C px 66 -1.975155 5 C s
37 1.944788 3 C px 98 -1.766411 7 C py
23 1.707440 2 C py 52 1.706006 4 C px
53 -1.459964 4 C py 172 -1.410137 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873093D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.016737 7 C px 82 -2.886326 6 C px
23 2.843263 2 C py 68 -2.397140 5 C py
52 1.970923 4 C px 53 -1.677217 4 C py
37 1.560327 3 C px 98 1.482598 7 C py
83 -1.197579 6 C py 38 1.125163 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373831D-01
MO Center= 3.3D-01, -5.5D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426007 2 C pz 95 0.427416 7 C pz
50 0.418461 4 C pz 23 -0.406382 2 C py
37 -0.396825 3 C px 80 0.381358 6 C pz
35 0.369294 3 C pz 99 -0.366735 7 C pz
65 0.336028 5 C pz 97 0.320815 7 C px
Vector 78 Occ=0.000000D+00 E= 4.478092D-01
MO Center= -7.7D-01, 3.2D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.222580 3 C s 96 -1.225020 7 C s
38 1.076900 3 C py 173 0.984710 12 N py
37 -0.879420 3 C px 113 0.863784 8 N py
97 0.810926 7 C px 98 0.796992 7 C py
8 0.590570 1 C py 23 -0.549589 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490051D-01
MO Center= 2.9D-01, -9.5D-02, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.157189 2 C s 96 0.805359 7 C s
98 -0.806074 7 C py 22 0.722908 2 C px
66 0.577454 5 C s 113 -0.576545 8 N py
92 -0.531896 7 C s 38 0.497144 3 C py
36 0.491447 3 C s 32 -0.452435 3 C s
Vector 80 Occ=0.000000D+00 E= 4.754092D-01
MO Center= 8.9D-01, -4.1D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.315084 5 C px 81 1.547765 6 C s
51 1.517688 4 C s 36 -1.385145 3 C s
156 -1.142950 11 O s 96 -1.097966 7 C s
53 -0.983269 4 C py 83 0.920316 6 C py
82 -0.849268 6 C px 21 0.613937 2 C s
Vector 81 Occ=0.000000D+00 E= 4.846053D-01
MO Center= -2.6D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.927409 5 C px 9 0.848365 1 C pz
96 -0.710644 7 C s 53 -0.633643 4 C py
51 0.623839 4 C s 38 0.587226 3 C py
81 0.563668 6 C s 98 0.455196 7 C py
5 -0.445196 1 C pz 82 -0.442135 6 C px
Vector 82 Occ=0.000000D+00 E= 4.959651D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856305 7 C py 52 0.631986 4 C px
21 -0.531674 2 C s 96 0.517130 7 C s
38 -0.507088 3 C py 7 0.495811 1 C px
37 0.462887 3 C px 113 0.437309 8 N py
36 0.433377 3 C s 51 -0.424404 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110323D-01
MO Center= 5.5D-01, -2.4D-02, 6.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.620062 6 C pz 80 0.564652 6 C pz
51 -0.466420 4 C s 54 0.421801 4 C pz
52 0.393175 4 C px 35 -0.376045 3 C pz
81 -0.373166 6 C s 50 -0.371148 4 C pz
82 0.344795 6 C px 98 0.334407 7 C py
center of mass
--------------
x = 0.03094928 y = -0.00819453 z = -0.06484092
moments of inertia (a.u.)
------------------
3187.479759179422 28.381146082836 6.103746470547
28.381146082836 1913.972388083134 -83.044214603818
6.103746470547 -83.044214603818 4910.854314001891
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.220907 -0.711885 -0.711885 2.644677
1 0 1 0 0.479288 0.260523 0.260523 -0.041758
1 0 0 1 0.038124 3.200534 3.200534 -6.362943
2 2 0 0 -52.216967 -519.348434 -519.348434 986.479902
2 1 1 0 4.631765 5.905791 5.905791 -7.179817
2 1 0 1 -0.669086 2.176314 2.176314 -5.021714
2 0 2 0 -71.576061 -819.515204 -819.515204 1567.454347
2 0 1 1 0.120792 -20.681011 -20.681011 41.482814
2 0 0 2 -58.677979 -54.779524 -54.779524 50.881070
Line search:
step= 1.00 grad=-3.6D-08 hess= 3.0D-08 energy= -754.983730 mode=accept
new step= 1.00 predicted energy= -754.983730
--------
Step 32
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29722230 -0.07498346 0.05834806
2 C 6.0000 -0.78997748 -0.02315420 -0.01443724
3 C 6.0000 -0.03975030 1.17917574 0.00838823
4 C 6.0000 1.35934147 1.23520191 -0.03389092
5 C 6.0000 2.10325015 0.04999504 -0.05268486
6 C 6.0000 1.42073281 -1.17488169 -0.05293573
7 C 6.0000 0.02403976 -1.18298659 -0.06757968
8 N 7.0000 -0.56738767 -2.54692692 -0.14747032
9 O 8.0000 -1.50930942 -2.72590964 -0.93300738
10 O 8.0000 -0.04050081 -3.42349097 0.55149281
11 O 8.0000 3.46488715 0.01399163 -0.07104279
12 N 7.0000 -0.70461853 2.50888313 0.07337580
13 O 8.0000 -1.85915258 2.56913416 0.51937640
14 O 8.0000 -0.04682809 3.48787179 -0.31454047
15 H 1.0000 -2.75364610 0.59733339 -0.68542290
16 H 1.0000 -2.64391661 0.27821727 1.04228819
17 H 1.0000 -2.66566968 -1.09052852 -0.12272268
18 H 1.0000 1.83552024 2.21946958 -0.05113330
19 H 1.0000 1.97301906 -2.11660470 -0.05156378
20 H 1.0000 3.80298502 0.93334601 -0.06938451
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2529883243
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6446774574 -0.0417579303 -6.3629433599
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 374.8
Time prior to 1st pass: 374.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837302644 -1.64D+03 1.21D-05 6.83D-07 375.8
d= 0,ls=0.0,diis 2 -754.9837287209 1.54D-06 1.01D-05 1.53D-05 376.7
d= 0,ls=0.0,diis 3 -754.9837303311 -1.61D-06 8.86D-07 5.16D-08 377.6
d= 0,ls=0.0,diis 4 -754.9837303367 -5.62D-09 2.52D-07 4.96D-09 378.6
Total DFT energy = -754.983730336672
One electron energy = -2792.022860750206
Coulomb energy = 1245.655517054446
Exchange-Corr. energy = -95.869374965232
Nuclear repulsion energy = 887.252988324320
Numeric. integr. density = 102.000015907558
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912395D+00
MO Center= -2.3D+00, -7.5D-02, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136111D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351057 8 N s 111 0.243517 8 N s
122 0.232343 9 O s 137 0.233033 10 O s
126 0.194097 9 O s 141 0.189895 10 O s
106 -0.163760 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134426D+00
MO Center= -8.3D-01, 2.7D+00, 9.0D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351258 12 N s 171 0.239670 12 N s
182 0.234005 13 O s 197 0.231091 14 O s
186 0.195856 13 O s 201 0.188645 14 O s
166 -0.163499 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009144D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469246 11 O s 152 0.437358 11 O s
151 -0.201077 11 O s 62 0.158986 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743485D-01
MO Center= -7.0D-01, -2.9D+00, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316393 9 O s 137 -0.314634 10 O s
126 0.300558 9 O s 141 -0.297526 10 O s
108 -0.217382 8 N px 110 -0.217502 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.718848D-01
MO Center= -8.5D-01, 2.8D+00, 8.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314059 13 O s 197 -0.314127 14 O s
201 -0.310427 14 O s 186 0.308054 13 O s
168 -0.267936 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356990D-01
MO Center= 2.9D-01, -4.8D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202866 7 C s 32 0.200973 3 C s
17 0.194123 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658836D-01
MO Center= 7.0D-02, 2.3D-02, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226448 3 C s 92 -0.222404 7 C s
109 -0.168421 8 N py 169 -0.168922 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391838D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225384 5 C s 17 -0.195178 2 C s
77 0.160863 6 C s 47 0.158191 4 C s
66 0.156004 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863241D-01
MO Center= -7.9D-01, -5.1D-02, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206430 1 C s 6 0.201217 1 C s
111 -0.166275 8 N s 109 -0.164867 8 N py
171 -0.164798 12 N s 17 0.162969 2 C s
169 0.158759 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543306D-01
MO Center= 8.8D-01, 2.9D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241033 4 C s 51 0.217028 4 C s
77 -0.215336 6 C s 64 0.208712 5 C py
81 -0.183212 6 C s 171 -0.179537 12 N s
33 0.150873 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273405D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247743 1 C s 2 0.230959 1 C s
18 -0.195181 2 C px 94 -0.173058 7 C py
34 0.156631 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776229D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267723 11 O px 93 0.188123 7 C px
154 0.181176 11 O py 81 0.168515 6 C s
62 -0.158893 5 C s 6 0.157018 1 C s
221 0.152862 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432300D-01
MO Center= -2.5D-01, 7.5D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318313 12 N s 186 -0.268599 13 O s
201 -0.261844 14 O s 167 0.204516 12 N s
111 -0.184647 8 N s 19 -0.183269 2 C py
141 0.175661 10 O s 197 -0.162840 14 O s
182 -0.160419 13 O s 32 -0.157903 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228448D-01
MO Center= 2.9D-01, -6.6D-01, -5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261903 10 O s 111 0.246081 8 N s
126 -0.238128 9 O s 186 -0.185707 13 O s
63 -0.178211 5 C px 153 0.161026 11 O px
49 -0.157912 4 C py 107 0.156796 8 N s
109 -0.150596 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021496D-01
MO Center= -7.6D-02, -2.8D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219715 8 N px 33 -0.175957 3 C px
170 -0.176645 12 N pz 110 -0.170203 8 N pz
125 -0.166077 9 O pz 48 0.165023 4 C px
64 0.160934 5 C py 126 0.155283 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888100D-01
MO Center= -2.9D-01, 3.4D-01, -6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245175 12 N py 110 0.229389 8 N pz
201 0.200816 14 O s 108 -0.183714 8 N px
170 -0.179861 12 N pz 200 -0.157220 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834723D-01
MO Center= -2.0D-01, 1.8D+00, 1.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.335399 12 N pz 201 0.216969 14 O s
198 0.188018 14 O px 48 0.182045 4 C px
174 0.181508 12 N pz 185 0.173241 13 O pz
169 -0.154932 12 N py 33 -0.153667 3 C px
Vector 32 Occ=2.000000D+00 E=-4.757068D-01
MO Center= -3.5D-01, -5.9D-02, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.216689 8 N py 126 0.216995 9 O s
170 0.212691 12 N pz 19 0.180693 2 C py
123 -0.178658 9 O px 94 -0.173543 7 C py
186 -0.161829 13 O s 49 -0.160669 4 C py
110 0.157711 8 N pz 183 0.150612 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677012D-01
MO Center= 5.1D-02, -1.5D+00, 4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315552 10 O s 110 -0.267926 8 N pz
139 -0.214987 10 O py 126 -0.193248 9 O s
123 0.181567 9 O px 137 0.157766 10 O s
138 0.153769 10 O px 79 0.151791 6 C py
109 0.152039 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646052D-01
MO Center= 3.1D-02, -5.9D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194543 9 O s 168 0.186352 12 N px
108 0.184451 8 N px 186 0.185361 13 O s
141 -0.181613 10 O s 78 -0.169145 6 C px
183 -0.163672 13 O px 81 -0.162757 6 C s
219 -0.153336 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498515D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256417 12 N px 201 -0.237068 14 O s
199 -0.229213 14 O py 186 0.227973 13 O s
183 -0.223308 13 O px 21 0.165069 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375415D-01
MO Center= 1.3D-01, -1.1D+00, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243197 8 N px 78 0.226156 6 C px
93 -0.213796 7 C px 125 -0.194100 9 O pz
153 0.187939 11 O px 140 -0.164776 10 O pz
19 -0.163632 2 C py 64 -0.155352 5 C py
63 -0.154159 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025724D-01
MO Center= 7.6D-01, 5.5D-02, -9.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260538 5 C pz 155 0.260397 11 O pz
5 0.183893 1 C pz 20 0.169999 2 C pz
159 0.168690 11 O pz 80 0.159310 6 C pz
50 0.155538 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922645D-01
MO Center= 9.8D-01, -1.2D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.236884 6 C py 154 -0.211813 11 O py
4 0.191816 1 C py 49 0.184908 4 C py
64 -0.160301 5 C py 219 -0.160932 19 H s
153 0.158600 11 O px 217 0.157279 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819707D-01
MO Center= -3.7D-01, 1.0D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332880 1 C pz 155 -0.276847 11 O pz
65 -0.211999 5 C pz 159 -0.186549 11 O pz
213 0.172825 16 H s 9 0.167212 1 C pz
211 -0.152631 15 H s 20 0.151708 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672235D-01
MO Center= -4.4D-01, 4.5D-03, 1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345134 2 C px 3 0.323322 1 C px
78 -0.200658 6 C px 7 0.184083 1 C px
93 0.169998 7 C px 51 0.156383 4 C s
49 -0.152185 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529492D-01
MO Center= -1.3D+00, -1.4D-01, -8.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356138 1 C py 215 -0.225746 17 H s
216 -0.187356 17 H s 33 0.182369 3 C px
8 0.172457 1 C py 211 0.150866 15 H s
48 -0.150064 4 C px
Vector 42 Occ=2.000000D+00 E=-3.524269D-01
MO Center= 2.0D+00, -2.4D-02, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.338957 11 O py 153 -0.222391 11 O px
64 -0.219223 5 C py 158 0.207993 11 O py
79 0.202868 6 C py 156 -0.194061 11 O s
49 0.192894 4 C py 51 -0.187385 4 C s
157 -0.169044 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226710D-01
MO Center= 5.1D-01, -3.4D-02, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349015 11 O pz 159 0.252889 11 O pz
95 -0.224661 7 C pz 35 -0.211179 3 C pz
5 0.199032 1 C pz 20 -0.170778 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849813D-01
MO Center= -3.1D-01, 5.0D-01, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.283858 13 O pz 95 0.217200 7 C pz
35 -0.213008 3 C pz 200 -0.207041 14 O pz
189 0.197475 13 O pz 50 -0.196103 4 C pz
80 0.185722 6 C pz 123 0.171312 9 O px
183 0.163449 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835765D-01
MO Center= -5.0D-01, -2.0D+00, -7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.362110 10 O px 125 0.312526 9 O pz
140 -0.263864 10 O pz 142 0.244946 10 O px
129 0.221832 9 O pz 123 -0.213925 9 O px
144 -0.185641 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802165D-01
MO Center= -6.4D-01, 1.4D+00, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.360571 14 O pz 185 -0.324556 13 O pz
204 0.251908 14 O pz 198 0.231922 14 O px
189 -0.227454 13 O pz 123 0.184217 9 O px
140 0.172209 10 O pz 202 0.156171 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700851D-01
MO Center= -7.9D-01, 1.9D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321584 9 O py 184 -0.296022 13 O py
199 -0.259402 14 O py 139 0.229303 10 O py
128 0.224873 9 O py 188 -0.205138 13 O py
203 -0.182335 14 O py 36 -0.169754 3 C s
143 0.165139 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600575D-01
MO Center= -6.3D-01, -1.9D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.296272 9 O py 139 0.285007 10 O py
199 0.273461 14 O py 128 0.211170 9 O py
143 0.205004 10 O py 184 0.205805 13 O py
198 -0.204355 14 O px 203 0.194256 14 O py
94 0.180201 7 C py 34 0.168163 3 C py
Vector 49 Occ=2.000000D+00 E=-2.447768D-01
MO Center= -9.0D-01, 1.8D+00, 9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.452247 13 O py 198 0.343931 14 O px
188 0.306579 13 O py 202 0.238596 14 O px
124 0.185712 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435885D-01
MO Center= -3.1D-01, -1.6D+00, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328677 9 O py 138 -0.263854 10 O px
139 -0.226519 10 O py 128 0.222927 9 O py
140 -0.217650 10 O pz 80 0.204856 6 C pz
142 -0.181431 10 O px 184 -0.165996 13 O py
125 -0.163841 9 O pz 144 -0.152041 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303622D-01
MO Center= 9.6D-01, -4.2D-02, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338220 11 O pz 20 0.294551 2 C pz
159 0.267050 11 O pz 65 -0.242388 5 C pz
50 -0.226997 4 C pz 24 0.206580 2 C pz
80 -0.183484 6 C pz 54 -0.178340 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305289D-01
MO Center= -1.9D-01, 8.1D-01, -1.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320028 12 N pz 185 -0.271918 13 O pz
200 -0.254978 14 O pz 54 -0.241765 4 C pz
80 0.241231 6 C pz 84 0.239623 6 C pz
174 0.239725 12 N pz 50 -0.228316 4 C pz
189 -0.224906 13 O pz 204 -0.215822 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217373D-01
MO Center= -6.8D-01, -1.1D+00, -8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303796 8 N pz 108 -0.264126 8 N px
114 0.255598 8 N pz 140 -0.240528 10 O pz
125 -0.234283 9 O pz 170 0.228089 12 N pz
20 -0.223573 2 C pz 24 -0.212070 2 C pz
123 0.205340 9 O px 144 -0.197762 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583390D-02
MO Center= 3.3D-01, -4.4D-01, -6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418452 7 C pz 95 0.395792 7 C pz
54 0.359957 4 C pz 50 0.282764 4 C pz
24 -0.228895 2 C pz 65 -0.219556 5 C pz
69 -0.217332 5 C pz 20 -0.203808 2 C pz
110 -0.193889 8 N pz 39 -0.184379 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.125343D-02
MO Center= 4.4D-01, 6.2D-01, 6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.364118 3 C pz 69 -0.360951 5 C pz
65 -0.351875 5 C pz 35 0.340936 3 C pz
84 0.329206 6 C pz 170 -0.284300 12 N pz
24 -0.281393 2 C pz 20 -0.268273 2 C pz
80 0.253818 6 C pz 174 -0.219126 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.341746D-03
MO Center= 3.5D+00, 1.1D+00, -6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285227 20 H s 156 -0.957748 11 O s
53 -0.576704 4 C py 218 0.491102 18 H s
158 -0.434754 11 O py 66 -0.354419 5 C s
154 -0.305484 11 O py 67 0.288028 5 C px
68 -0.249674 5 C py 38 0.185931 3 C py
Vector 57 Occ=0.000000D+00 E= 2.896831D-02
MO Center= 4.1D-01, 2.3D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810086 8 N s 171 0.792370 12 N s
96 -0.634288 7 C s 218 0.632948 18 H s
220 0.604985 19 H s 66 -0.561294 5 C s
6 0.529377 1 C s 36 -0.531692 3 C s
156 0.326134 11 O s 51 -0.316718 4 C s
Vector 58 Occ=0.000000D+00 E= 6.895184D-02
MO Center= 4.8D-01, 9.2D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578307 16 H s 69 0.451566 5 C pz
54 -0.430784 4 C pz 84 -0.426517 6 C pz
39 0.356741 3 C pz 65 0.356061 5 C pz
99 0.332116 7 C pz 9 -0.324587 1 C pz
218 0.313971 18 H s 80 -0.284883 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.353772D-02
MO Center= 8.1D-02, 3.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.946129 18 H s 212 0.851555 15 H s
6 -0.786064 1 C s 111 -0.693920 8 N s
220 -0.566007 19 H s 171 0.561030 12 N s
53 -0.493938 4 C py 51 -0.483715 4 C s
81 0.387522 6 C s 83 -0.378291 6 C py
Vector 60 Occ=0.000000D+00 E= 9.364988D-02
MO Center= 2.9D-01, -4.5D-01, -7.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.323953 19 H s 6 -1.057501 1 C s
83 0.748997 6 C py 171 -0.692839 12 N s
38 0.640234 3 C py 216 0.577008 17 H s
218 0.578066 18 H s 82 -0.536698 6 C px
214 0.504089 16 H s 212 0.478312 15 H s
Vector 61 Occ=0.000000D+00 E= 1.049270D-01
MO Center= -1.3D+00, 1.8D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.585174 1 C s 212 -1.108416 15 H s
214 -1.003313 16 H s 111 -0.866761 8 N s
218 0.773991 18 H s 8 0.465779 1 C py
21 -0.413356 2 C s 7 -0.405335 1 C px
53 -0.382983 4 C py 171 -0.381310 12 N s
Vector 62 Occ=0.000000D+00 E= 1.388786D-01
MO Center= -1.7D+00, -3.4D-01, -6.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.602939 17 H s 6 -0.930579 1 C s
96 0.902081 7 C s 8 0.897111 1 C py
171 0.871109 12 N s 36 -0.744474 3 C s
51 0.470807 4 C s 220 -0.445793 19 H s
82 0.391205 6 C px 212 -0.359222 15 H s
Vector 63 Occ=0.000000D+00 E= 1.476244D-01
MO Center= -1.1D+00, 3.0D-01, 7.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.135998 15 H s 214 -1.097272 16 H s
9 0.995000 1 C pz 51 0.858654 4 C s
218 -0.743673 18 H s 220 0.670556 19 H s
81 -0.623056 6 C s 111 -0.509767 8 N s
96 0.482846 7 C s 83 0.396181 6 C py
Vector 64 Occ=0.000000D+00 E= 1.488785D-01
MO Center= -2.6D-01, -4.1D-01, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.088570 8 N s 220 -1.055917 19 H s
214 -0.987700 16 H s 81 0.888739 6 C s
51 -0.775254 4 C s 9 0.757920 1 C pz
83 -0.692734 6 C py 218 0.675752 18 H s
171 -0.659860 12 N s 96 -0.620423 7 C s
Vector 65 Occ=0.000000D+00 E= 1.678857D-01
MO Center= 8.9D-01, 4.6D-01, 4.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.367164 2 C px 67 1.238640 5 C px
7 1.011395 1 C px 218 0.949115 18 H s
6 0.916425 1 C s 53 -0.769502 4 C py
38 0.755122 3 C py 83 0.755545 6 C py
98 -0.738984 7 C py 156 -0.598555 11 O s
Vector 66 Occ=0.000000D+00 E= 1.691815D-01
MO Center= -8.3D-02, 5.7D-02, -8.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.908030 2 C s 66 1.749360 5 C s
36 -0.934325 3 C s 7 -0.897566 1 C px
96 -0.871989 7 C s 81 -0.735077 6 C s
82 -0.671558 6 C px 6 -0.605759 1 C s
52 -0.572858 4 C px 171 0.569898 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026170D-01
MO Center= -4.7D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066304 8 N py 82 0.930730 6 C px
6 -0.868392 1 C s 98 0.871472 7 C py
111 -0.764989 8 N s 141 0.748529 10 O s
97 0.721726 7 C px 126 0.689877 9 O s
22 -0.652112 2 C px 68 0.655006 5 C py
Vector 68 Occ=0.000000D+00 E= 2.119778D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.966545 12 N s 173 0.921746 12 N py
186 -0.821129 13 O s 36 0.755305 3 C s
81 0.723977 6 C s 37 -0.676639 3 C px
201 -0.664077 14 O s 66 -0.633953 5 C s
6 0.605570 1 C s 187 -0.578211 13 O px
Vector 69 Occ=0.000000D+00 E= 2.321199D-01
MO Center= 2.0D-01, 2.0D-01, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.968055 5 C s 22 1.620722 2 C px
36 -1.583039 3 C s 6 1.544905 1 C s
7 1.255678 1 C px 83 -1.254278 6 C py
52 -1.215514 4 C px 37 -1.176044 3 C px
21 -1.045997 2 C s 67 -0.911369 5 C px
Vector 70 Occ=0.000000D+00 E= 2.406692D-01
MO Center= 2.3D-01, -4.0D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.919791 7 C s 82 1.365266 6 C px
36 -1.066397 3 C s 97 1.009574 7 C px
81 -0.903459 6 C s 53 -0.797133 4 C py
218 0.795876 18 H s 51 0.742532 4 C s
52 -0.727185 4 C px 66 -0.715387 5 C s
Vector 71 Occ=0.000000D+00 E= 2.611112D-01
MO Center= 1.5D-01, 7.3D-01, -4.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.585939 5 C s 96 -1.415048 7 C s
82 -0.952075 6 C px 38 -0.757720 3 C py
201 0.736210 14 O s 156 -0.665603 11 O s
172 -0.650523 12 N px 22 -0.630455 2 C px
98 0.615010 7 C py 173 -0.609508 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741500D-01
MO Center= -3.5D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.853332 3 C s 52 1.086593 4 C px
114 0.864676 8 N pz 126 0.859799 9 O s
96 -0.844982 7 C s 23 -0.832150 2 C py
112 0.771748 8 N px 66 -0.761685 5 C s
141 -0.715185 10 O s 81 -0.650000 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404221D-01
MO Center= 6.2D-01, -4.0D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.632441 6 C s 97 -1.732933 7 C px
51 -1.571364 4 C s 23 1.551265 2 C py
68 1.471621 5 C py 36 -1.210280 3 C s
37 1.052803 3 C px 83 0.816750 6 C py
113 -0.762785 8 N py 141 -0.733551 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718973D-01
MO Center= 3.2D-03, -5.6D-02, -3.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953745 4 C s 22 3.029880 2 C px
81 3.009264 6 C s 66 -2.930677 5 C s
96 -2.939715 7 C s 67 2.872012 5 C px
36 -2.674016 3 C s 37 -2.674370 3 C px
83 2.485322 6 C py 98 -2.435155 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820753D-01
MO Center= -1.3D-02, 1.2D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.561296 2 C s 38 3.013931 3 C py
22 2.613157 2 C px 66 -1.975263 5 C s
37 1.944180 3 C px 98 -1.766873 7 C py
23 1.706541 2 C py 52 1.705476 4 C px
53 -1.459717 4 C py 172 -1.409973 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873096D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.016827 7 C px 82 -2.886438 6 C px
23 2.843800 2 C py 68 -2.397350 5 C py
52 1.971625 4 C px 53 -1.677266 4 C py
37 1.561138 3 C px 98 1.482550 7 C py
83 -1.197811 6 C py 38 1.125708 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373843D-01
MO Center= 3.3D-01, -5.5D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426033 2 C pz 95 0.427391 7 C pz
50 0.418469 4 C pz 23 -0.406427 2 C py
37 -0.396840 3 C px 80 0.381315 6 C pz
35 0.369328 3 C pz 99 -0.366710 7 C pz
65 0.336013 5 C pz 97 0.320855 7 C px
Vector 78 Occ=0.000000D+00 E= 4.478041D-01
MO Center= -7.6D-01, 3.2D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.224038 3 C s 96 -1.222873 7 C s
38 1.077878 3 C py 173 0.985670 12 N py
37 -0.879461 3 C px 113 0.862423 8 N py
97 0.811492 7 C px 98 0.795084 7 C py
8 0.590507 1 C py 23 -0.550020 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490065D-01
MO Center= 2.9D-01, -9.9D-02, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.156700 2 C s 96 0.808180 7 C s
98 -0.807812 7 C py 22 0.722579 2 C px
66 0.577543 5 C s 113 -0.578510 8 N py
92 -0.532548 7 C s 38 0.494808 3 C py
36 0.488698 3 C s 67 -0.454768 5 C px
Vector 80 Occ=0.000000D+00 E= 4.754102D-01
MO Center= 8.9D-01, -4.1D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.315079 5 C px 81 1.547831 6 C s
51 1.517812 4 C s 36 -1.385079 3 C s
156 -1.142943 11 O s 96 -1.098141 7 C s
53 -0.983360 4 C py 83 0.920330 6 C py
82 -0.849332 6 C px 21 0.614077 2 C s
Vector 81 Occ=0.000000D+00 E= 4.846048D-01
MO Center= -2.6D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.927600 5 C px 9 0.848396 1 C pz
96 -0.710807 7 C s 53 -0.633706 4 C py
51 0.624023 4 C s 38 0.587246 3 C py
81 0.563863 6 C s 98 0.454982 7 C py
5 -0.445206 1 C pz 82 -0.442237 6 C px
Vector 82 Occ=0.000000D+00 E= 4.959662D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856395 7 C py 52 0.631798 4 C px
21 -0.531764 2 C s 96 0.517030 7 C s
38 -0.507186 3 C py 7 0.495760 1 C px
37 0.462677 3 C px 113 0.437406 8 N py
36 0.433398 3 C s 51 -0.424276 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110350D-01
MO Center= 5.5D-01, -2.4D-02, 6.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.619993 6 C pz 80 0.564625 6 C pz
51 -0.466499 4 C s 54 0.421740 4 C pz
52 0.393123 4 C px 35 -0.376058 3 C pz
81 -0.373245 6 C s 50 -0.371085 4 C pz
82 0.344936 6 C px 98 0.334388 7 C py
center of mass
--------------
x = 0.03094928 y = -0.00819453 z = -0.06484092
moments of inertia (a.u.)
------------------
3187.479759179422 28.381146082836 6.103746470547
28.381146082836 1913.972388083134 -83.044214603818
6.103746470547 -83.044214603818 4910.854314001891
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222407 -0.711135 -0.711135 2.644677
1 0 1 0 0.479040 0.260399 0.260399 -0.041758
1 0 0 1 0.038213 3.200578 3.200578 -6.362943
2 2 0 0 -52.220987 -519.350444 -519.350444 986.479902
2 1 1 0 4.632952 5.906385 5.906385 -7.179817
2 1 0 1 -0.669521 2.176097 2.176097 -5.021714
2 0 2 0 -71.569507 -819.511927 -819.511927 1567.454347
2 0 1 1 0.116077 -20.683368 -20.683368 41.482814
2 0 0 2 -58.678399 -54.779735 -54.779735 50.881070
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000002 0.000004 -0.000008
2 C -1.492841 -0.043755 -0.027282 -0.000002 -0.000014 0.000015
3 C -0.075117 2.228319 0.015851 -0.000004 0.000022 -0.000028
4 C 2.568783 2.334193 -0.064045 -0.000000 -0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000004 -0.000000 0.000019
6 C 2.684796 -2.220204 -0.100034 0.000004 0.000006 0.000010
7 C 0.045429 -2.235521 -0.127707 0.000003 0.000006 -0.000020
8 N -1.072207 -4.812994 -0.278679 -0.000006 -0.000009 0.000007
9 O -2.852181 -5.151222 -1.763128 0.000005 0.000003 0.000002
10 O -0.076535 -6.469460 1.042170 0.000005 0.000001 -0.000002
11 O 6.547687 0.026440 -0.134251 -0.000004 0.000003 -0.000002
12 N -1.331536 4.741102 0.138660 -0.000005 -0.000021 0.000015
13 O -3.513289 4.854960 0.981479 0.000002 -0.000002 -0.000003
14 O -0.088492 6.591122 -0.594395 0.000003 0.000008 -0.000002
15 H -5.203637 1.128796 -1.295261 0.000001 0.000002 -0.000001
16 H -4.996278 0.525754 1.969639 0.000001 -0.000004 0.000002
17 H -5.037385 -2.060800 -0.231912 0.000000 -0.000003 0.000004
18 H 3.468630 4.194189 -0.096628 -0.000001 0.000001 0.000000
19 H 3.728465 -3.999803 -0.097441 -0.000002 -0.000004 -0.000007
20 H 7.186600 1.763768 -0.131118 -0.000001 0.000000 -0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 2.15 |
----------------------------------------
| WALL | 0.00 | 2.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -754.98373034 -1.5D-08 0.00001 0.00000 0.00035 0.00139 393.9
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 1.50989 -0.00000
2 Stretch 1 15 1.10160 0.00000
3 Stretch 1 16 1.10140 0.00000
4 Stretch 1 17 1.09539 0.00000
5 Stretch 2 3 1.41738 0.00001
6 Stretch 2 7 1.41798 -0.00000
7 Stretch 3 4 1.40085 0.00000
8 Stretch 3 12 1.48808 -0.00001
9 Stretch 4 5 1.39945 0.00000
10 Stretch 4 18 1.09354 0.00000
11 Stretch 5 6 1.40220 -0.00000
12 Stretch 5 11 1.36224 -0.00000
13 Stretch 6 7 1.39679 -0.00000
14 Stretch 6 19 1.09173 0.00000
15 Stretch 7 8 1.48879 0.00000
16 Stretch 8 9 1.23948 -0.00000
17 Stretch 8 10 1.23876 -0.00000
18 Stretch 11 20 0.97955 -0.00000
19 Stretch 12 13 1.23915 -0.00000
20 Stretch 12 14 1.24161 0.00001
21 Bend 1 2 3 123.82933 -0.00000
22 Bend 1 2 7 123.14725 0.00000
23 Bend 2 1 15 111.10659 -0.00000
24 Bend 2 1 16 110.25999 -0.00000
25 Bend 2 1 17 111.07743 0.00000
26 Bend 2 3 4 124.19991 -0.00000
27 Bend 2 3 12 121.48044 -0.00000
28 Bend 2 7 6 124.67279 0.00000
29 Bend 2 7 8 121.55486 -0.00000
30 Bend 3 2 7 112.99137 -0.00000
31 Bend 3 4 5 119.83059 -0.00000
32 Bend 3 4 18 118.12356 0.00000
33 Bend 3 12 13 118.38873 -0.00000
34 Bend 3 12 14 117.01445 0.00000
35 Bend 4 3 12 114.31883 0.00000
36 Bend 4 5 6 118.75529 0.00000
37 Bend 4 5 11 123.63509 0.00000
38 Bend 5 4 18 122.04585 0.00000
39 Bend 5 6 7 119.45795 0.00000
40 Bend 5 6 19 120.48276 0.00000
41 Bend 5 11 20 108.67350 0.00000
42 Bend 6 5 11 117.60963 -0.00000
43 Bend 6 7 8 113.77232 -0.00000
44 Bend 7 6 19 120.05661 -0.00000
45 Bend 7 8 9 117.91653 -0.00000
46 Bend 7 8 10 116.68145 -0.00000
47 Bend 9 8 10 125.35501 0.00000
48 Bend 13 12 14 124.59178 -0.00000
49 Bend 15 1 16 106.08309 0.00000
50 Bend 15 1 17 108.35183 0.00000
51 Bend 16 1 17 109.82228 -0.00000
52 Torsion 1 2 3 4 178.77232 -0.00000
53 Torsion 1 2 3 12 -1.57684 0.00000
54 Torsion 1 2 7 6 -175.88399 0.00000
55 Torsion 1 2 7 8 4.18972 -0.00000
56 Torsion 2 3 4 5 -2.39709 0.00000
57 Torsion 2 3 4 18 177.60740 0.00000
58 Torsion 2 3 12 13 22.24836 -0.00000
59 Torsion 2 3 12 14 -158.53038 -0.00000
60 Torsion 2 7 6 5 -3.35559 -0.00000
61 Torsion 2 7 6 19 177.23635 0.00000
62 Torsion 2 7 8 9 44.24587 0.00000
63 Torsion 2 7 8 10 -138.11284 -0.00000
64 Torsion 3 2 1 15 50.97097 -0.00000
65 Torsion 3 2 1 16 -66.35268 -0.00000
66 Torsion 3 2 1 17 171.66558 0.00000
67 Torsion 3 2 7 6 2.12659 0.00000
68 Torsion 3 2 7 8 -177.79970 -0.00000
69 Torsion 3 4 5 6 1.14190 0.00000
70 Torsion 3 4 5 11 -178.86306 -0.00000
71 Torsion 4 3 2 7 0.77748 -0.00000
72 Torsion 4 3 12 13 -158.06855 0.00000
73 Torsion 4 3 12 14 21.15271 0.00000
74 Torsion 4 5 6 7 1.55620 -0.00000
75 Torsion 4 5 6 19 -179.03832 -0.00000
76 Torsion 4 5 11 20 -0.04715 0.00000
77 Torsion 5 4 3 12 177.92968 -0.00000
78 Torsion 5 6 7 8 176.57577 0.00000
79 Torsion 6 5 4 18 -178.86277 0.00000
80 Torsion 6 5 11 20 179.94794 -0.00000
81 Torsion 6 7 8 9 -135.68789 -0.00000
82 Torsion 6 7 8 10 41.95340 -0.00000
83 Torsion 7 2 1 15 -131.23377 -0.00000
84 Torsion 7 2 1 16 111.44258 -0.00000
85 Torsion 7 2 1 17 -10.53915 0.00000
86 Torsion 7 2 3 12 -179.57168 0.00000
87 Torsion 7 6 5 11 -178.43914 0.00000
88 Torsion 8 7 6 19 -2.83228 0.00000
89 Torsion 11 5 4 18 1.13227 -0.00000
90 Torsion 11 5 6 19 0.96634 0.00000
91 Torsion 12 3 4 18 -2.06583 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -754.98373034 -1.5D-08 0.00001 0.00000 0.00035 0.00139 393.9
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 1.50989 -0.00000
2 Stretch 1 15 1.10160 0.00000
3 Stretch 1 16 1.10140 0.00000
4 Stretch 1 17 1.09539 0.00000
5 Stretch 2 3 1.41738 0.00001
6 Stretch 2 7 1.41798 -0.00000
7 Stretch 3 4 1.40085 0.00000
8 Stretch 3 12 1.48808 -0.00001
9 Stretch 4 5 1.39945 0.00000
10 Stretch 4 18 1.09354 0.00000
11 Stretch 5 6 1.40220 -0.00000
12 Stretch 5 11 1.36224 -0.00000
13 Stretch 6 7 1.39679 -0.00000
14 Stretch 6 19 1.09173 0.00000
15 Stretch 7 8 1.48879 0.00000
16 Stretch 8 9 1.23948 -0.00000
17 Stretch 8 10 1.23876 -0.00000
18 Stretch 11 20 0.97955 -0.00000
19 Stretch 12 13 1.23915 -0.00000
20 Stretch 12 14 1.24161 0.00001
21 Bend 1 2 3 123.82933 -0.00000
22 Bend 1 2 7 123.14725 0.00000
23 Bend 2 1 15 111.10659 -0.00000
24 Bend 2 1 16 110.25999 -0.00000
25 Bend 2 1 17 111.07743 0.00000
26 Bend 2 3 4 124.19991 -0.00000
27 Bend 2 3 12 121.48044 -0.00000
28 Bend 2 7 6 124.67279 0.00000
29 Bend 2 7 8 121.55486 -0.00000
30 Bend 3 2 7 112.99137 -0.00000
31 Bend 3 4 5 119.83059 -0.00000
32 Bend 3 4 18 118.12356 0.00000
33 Bend 3 12 13 118.38873 -0.00000
34 Bend 3 12 14 117.01445 0.00000
35 Bend 4 3 12 114.31883 0.00000
36 Bend 4 5 6 118.75529 0.00000
37 Bend 4 5 11 123.63509 0.00000
38 Bend 5 4 18 122.04585 0.00000
39 Bend 5 6 7 119.45795 0.00000
40 Bend 5 6 19 120.48276 0.00000
41 Bend 5 11 20 108.67350 0.00000
42 Bend 6 5 11 117.60963 -0.00000
43 Bend 6 7 8 113.77232 -0.00000
44 Bend 7 6 19 120.05661 -0.00000
45 Bend 7 8 9 117.91653 -0.00000
46 Bend 7 8 10 116.68145 -0.00000
47 Bend 9 8 10 125.35501 0.00000
48 Bend 13 12 14 124.59178 -0.00000
49 Bend 15 1 16 106.08309 0.00000
50 Bend 15 1 17 108.35183 0.00000
51 Bend 16 1 17 109.82228 -0.00000
52 Torsion 1 2 3 4 178.77232 -0.00000
53 Torsion 1 2 3 12 -1.57684 0.00000
54 Torsion 1 2 7 6 -175.88399 0.00000
55 Torsion 1 2 7 8 4.18972 -0.00000
56 Torsion 2 3 4 5 -2.39709 0.00000
57 Torsion 2 3 4 18 177.60740 0.00000
58 Torsion 2 3 12 13 22.24836 -0.00000
59 Torsion 2 3 12 14 -158.53038 -0.00000
60 Torsion 2 7 6 5 -3.35559 -0.00000
61 Torsion 2 7 6 19 177.23635 0.00000
62 Torsion 2 7 8 9 44.24587 0.00000
63 Torsion 2 7 8 10 -138.11284 -0.00000
64 Torsion 3 2 1 15 50.97097 -0.00000
65 Torsion 3 2 1 16 -66.35268 -0.00000
66 Torsion 3 2 1 17 171.66558 0.00000
67 Torsion 3 2 7 6 2.12659 0.00000
68 Torsion 3 2 7 8 -177.79970 -0.00000
69 Torsion 3 4 5 6 1.14190 0.00000
70 Torsion 3 4 5 11 -178.86306 -0.00000
71 Torsion 4 3 2 7 0.77748 -0.00000
72 Torsion 4 3 12 13 -158.06855 0.00000
73 Torsion 4 3 12 14 21.15271 0.00000
74 Torsion 4 5 6 7 1.55620 -0.00000
75 Torsion 4 5 6 19 -179.03832 -0.00000
76 Torsion 4 5 11 20 -0.04715 0.00000
77 Torsion 5 4 3 12 177.92968 -0.00000
78 Torsion 5 6 7 8 176.57577 0.00000
79 Torsion 6 5 4 18 -178.86277 0.00000
80 Torsion 6 5 11 20 179.94794 -0.00000
81 Torsion 6 7 8 9 -135.68789 -0.00000
82 Torsion 6 7 8 10 41.95340 -0.00000
83 Torsion 7 2 1 15 -131.23377 -0.00000
84 Torsion 7 2 1 16 111.44258 -0.00000
85 Torsion 7 2 1 17 -10.53915 0.00000
86 Torsion 7 2 3 12 -179.57168 0.00000
87 Torsion 7 6 5 11 -178.43914 0.00000
88 Torsion 8 7 6 19 -2.83228 0.00000
89 Torsion 11 5 4 18 1.13227 -0.00000
90 Torsion 11 5 6 19 0.96634 0.00000
91 Torsion 12 3 4 18 -2.06583 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.29722230 -0.07498346 0.05834806
2 C 6.0000 -0.78997748 -0.02315420 -0.01443724
3 C 6.0000 -0.03975030 1.17917574 0.00838823
4 C 6.0000 1.35934147 1.23520191 -0.03389092
5 C 6.0000 2.10325015 0.04999504 -0.05268486
6 C 6.0000 1.42073281 -1.17488169 -0.05293573
7 C 6.0000 0.02403976 -1.18298659 -0.06757968
8 N 7.0000 -0.56738767 -2.54692692 -0.14747032
9 O 8.0000 -1.50930942 -2.72590964 -0.93300738
10 O 8.0000 -0.04050081 -3.42349097 0.55149281
11 O 8.0000 3.46488715 0.01399163 -0.07104279
12 N 7.0000 -0.70461853 2.50888313 0.07337580
13 O 8.0000 -1.85915258 2.56913416 0.51937640
14 O 8.0000 -0.04682809 3.48787179 -0.31454047
15 H 1.0000 -2.75364610 0.59733339 -0.68542290
16 H 1.0000 -2.64391661 0.27821727 1.04228819
17 H 1.0000 -2.66566968 -1.09052852 -0.12272268
18 H 1.0000 1.83552024 2.21946958 -0.05113330
19 H 1.0000 1.97301906 -2.11660470 -0.05156378
20 H 1.0000 3.80298502 0.93334601 -0.06938451
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.2529883243
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6446774574 -0.0417579303 -6.3629433599
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 1.50989 0.00374
2 Stretch 1 15 1.10160 0.00679
3 Stretch 1 16 1.10140 0.00720
4 Stretch 1 17 1.09539 0.00072
5 Stretch 2 3 1.41738 0.00662
6 Stretch 2 7 1.41798 0.00790
7 Stretch 3 4 1.40085 -0.00580
8 Stretch 3 12 1.48808 0.02942
9 Stretch 4 5 1.39945 0.01200
10 Stretch 4 18 1.09354 0.00579
11 Stretch 5 6 1.40220 0.01463
12 Stretch 5 11 1.36224 0.00103
13 Stretch 6 7 1.39679 -0.00635
14 Stretch 6 19 1.09173 0.00308
15 Stretch 7 8 1.48879 0.03232
16 Stretch 8 9 1.23948 0.00193
17 Stretch 8 10 1.23876 0.00149
18 Stretch 11 20 0.97955 0.00683
19 Stretch 12 13 1.23915 0.00215
20 Stretch 12 14 1.24161 0.00383
21 Bend 1 2 3 123.82933 1.66271
22 Bend 1 2 7 123.14725 1.17256
23 Bend 2 1 15 111.10659 -0.42442
24 Bend 2 1 16 110.25999 0.06617
25 Bend 2 1 17 111.07743 -0.55860
26 Bend 2 3 4 124.19991 1.65245
27 Bend 2 3 12 121.48044 0.44002
28 Bend 2 7 6 124.67279 2.21011
29 Bend 2 7 8 121.55486 0.57274
30 Bend 3 2 7 112.99137 -2.85979
31 Bend 3 4 5 119.83059 0.82638
32 Bend 3 4 18 118.12356 -2.14946
33 Bend 3 12 13 118.38873 1.06182
34 Bend 3 12 14 117.01445 0.12924
35 Bend 4 3 12 114.31883 -2.09026
36 Bend 4 5 6 118.75529 -2.04593
37 Bend 4 5 11 123.63509 1.99220
38 Bend 5 4 18 122.04585 1.32460
39 Bend 5 6 7 119.45795 0.18882
40 Bend 5 6 19 120.48276 0.84011
41 Bend 5 11 20 108.67350 -1.44395
42 Bend 6 5 11 117.60963 0.05760
43 Bend 6 7 8 113.77232 -2.77957
44 Bend 7 6 19 120.05661 -1.03086
45 Bend 7 8 9 117.91653 0.78377
46 Bend 7 8 10 116.68145 -0.33179
47 Bend 9 8 10 125.35501 -0.49588
48 Bend 13 12 14 124.59178 -1.17162
49 Bend 15 1 16 106.08309 -3.07717
50 Bend 15 1 17 108.35183 3.22051
51 Bend 16 1 17 109.82228 0.78742
52 Torsion 1 2 3 4 178.77232 -3.04685
53 Torsion 1 2 3 12 -1.57684 -4.05209
54 Torsion 1 2 7 6 -175.88399 5.92493
55 Torsion 1 2 7 8 4.18972 6.68445
56 Torsion 2 3 4 5 -2.39709 -1.22493
57 Torsion 2 3 4 18 177.60740 -1.66542
58 Torsion 2 3 12 13 22.24836 22.24654
59 Torsion 2 3 12 14 -158.53038 23.16240
60 Torsion 2 7 6 5 -3.35559 -4.50698
61 Torsion 2 7 6 19 177.23635 -3.59941
62 Torsion 2 7 8 9 44.24587 -15.04743
63 Torsion 2 7 8 10 -138.11284 -18.00911
64 Torsion 3 2 1 15 50.97097 18.42298
65 Torsion 3 2 1 16 -66.35268 22.50232
66 Torsion 3 2 1 17 171.66558 21.83512
67 Torsion 3 2 7 6 2.12659 4.91341
68 Torsion 3 2 7 8 -177.79970 5.67293
69 Torsion 3 4 5 6 1.14190 1.78622
70 Torsion 3 4 5 11 -178.86306 1.04807
71 Torsion 4 3 2 7 0.77748 -2.02165
72 Torsion 4 3 12 13 -158.06855 21.31216
73 Torsion 4 3 12 14 21.15271 22.22802
74 Torsion 4 5 6 7 1.55620 0.90089
75 Torsion 4 5 6 19 -179.03832 -0.00463
76 Torsion 4 5 11 20 -0.04715 2.48224
77 Torsion 5 4 3 12 177.92968 -0.27053
78 Torsion 5 6 7 8 176.57577 -5.23291
79 Torsion 6 5 4 18 -178.86277 2.22859
80 Torsion 6 5 11 20 179.94794 1.76701
81 Torsion 6 7 8 9 -135.68789 -14.33432
82 Torsion 6 7 8 10 41.95340 -17.29600
83 Torsion 7 2 1 15 -131.23377 17.25787
84 Torsion 7 2 1 16 111.44258 21.33722
85 Torsion 7 2 1 17 -10.53915 20.67002
86 Torsion 7 2 3 12 -179.57168 -3.02689
87 Torsion 7 6 5 11 -178.43914 1.60958
88 Torsion 8 7 6 19 -2.83228 -4.32533
89 Torsion 11 5 4 18 1.13227 1.49044
90 Torsion 11 5 6 19 0.96634 0.70406
91 Torsion 12 3 4 18 -2.06583 -0.71103
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.85328 | 1.50989
3 C | 2 C | 2.67846 | 1.41738
4 C | 3 C | 2.64723 | 1.40085
5 C | 4 C | 2.64458 | 1.39945
6 C | 5 C | 2.64977 | 1.40220
7 C | 2 C | 2.67959 | 1.41798
7 C | 6 C | 2.63956 | 1.39679
8 N | 7 C | 2.81341 | 1.48879
9 O | 8 N | 2.34228 | 1.23948
10 O | 8 N | 2.34091 | 1.23876
11 O | 5 C | 2.57425 | 1.36224
12 N | 3 C | 2.81207 | 1.48808
13 O | 12 N | 2.34166 | 1.23915
14 O | 12 N | 2.34630 | 1.24161
15 H | 1 C | 2.08173 | 1.10160
16 H | 1 C | 2.08135 | 1.10140
17 H | 1 C | 2.06998 | 1.09539
18 H | 4 C | 2.06649 | 1.09354
19 H | 6 C | 2.06306 | 1.09173
20 H | 11 O | 1.85109 | 0.97955
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 15 H | 111.11
2 C | 1 C | 16 H | 110.26
2 C | 1 C | 17 H | 111.08
15 H | 1 C | 16 H | 106.08
15 H | 1 C | 17 H | 108.35
16 H | 1 C | 17 H | 109.82
1 C | 2 C | 3 C | 123.83
1 C | 2 C | 7 C | 123.15
3 C | 2 C | 7 C | 112.99
2 C | 3 C | 4 C | 124.20
2 C | 3 C | 12 N | 121.48
4 C | 3 C | 12 N | 114.32
3 C | 4 C | 5 C | 119.83
3 C | 4 C | 18 H | 118.12
5 C | 4 C | 18 H | 122.05
4 C | 5 C | 6 C | 118.76
4 C | 5 C | 11 O | 123.64
6 C | 5 C | 11 O | 117.61
5 C | 6 C | 7 C | 119.46
5 C | 6 C | 19 H | 120.48
7 C | 6 C | 19 H | 120.06
2 C | 7 C | 6 C | 124.67
2 C | 7 C | 8 N | 121.55
6 C | 7 C | 8 N | 113.77
7 C | 8 N | 9 O | 117.92
7 C | 8 N | 10 O | 116.68
9 O | 8 N | 10 O | 125.36
5 C | 11 O | 20 H | 108.67
3 C | 12 N | 13 O | 118.39
3 C | 12 N | 14 O | 117.01
13 O | 12 N | 14 O | 124.59
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Task times cpu: 381.2s wall: 393.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 381.4
Time prior to 1st pass: 381.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62208508
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -754.9837303372 -1.64D+03 3.18D-07 5.62D-10 382.3
d= 0,ls=0.0,diis 2 -754.9837303364 8.30D-10 2.64D-07 8.29D-09 383.2
Total DFT energy = -754.983730336361
One electron energy = -2792.022813471584
Coulomb energy = 1245.655471530396
Exchange-Corr. energy = -95.869376719492
Nuclear repulsion energy = 887.252988324320
Numeric. integr. density = 102.000015907618
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.912395D+00
MO Center= -2.3D+00, -7.5D-02, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992558 1 C s
Vector 15 Occ=2.000000D+00 E=-1.136110D+00
MO Center= -6.6D-01, -2.8D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.351056 8 N s 111 0.243516 8 N s
122 0.232343 9 O s 137 0.233032 10 O s
126 0.194097 9 O s 141 0.189895 10 O s
106 -0.163760 8 N s
Vector 16 Occ=2.000000D+00 E=-1.134428D+00
MO Center= -8.3D-01, 2.7D+00, 9.0D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.351258 12 N s 171 0.239670 12 N s
182 0.234005 13 O s 197 0.231091 14 O s
186 0.195856 13 O s 201 0.188645 14 O s
166 -0.163499 12 N s
Vector 17 Occ=2.000000D+00 E=-1.009144D+00
MO Center= 3.2D+00, 1.6D-01, -6.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.469246 11 O s 152 0.437358 11 O s
151 -0.201077 11 O s 62 0.158986 5 C s
Vector 18 Occ=2.000000D+00 E=-9.743473D-01
MO Center= -7.0D-01, -2.9D+00, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.316393 9 O s 137 -0.314633 10 O s
126 0.300558 9 O s 141 -0.297525 10 O s
108 -0.217382 8 N px 110 -0.217502 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.718870D-01
MO Center= -8.5D-01, 2.8D+00, 8.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.314059 13 O s 197 -0.314127 14 O s
201 -0.310427 14 O s 186 0.308053 13 O s
168 -0.267936 12 N px
Vector 20 Occ=2.000000D+00 E=-8.356986D-01
MO Center= 2.9D-01, -4.8D-04, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.202866 7 C s 32 0.200973 3 C s
17 0.194123 2 C s
Vector 21 Occ=2.000000D+00 E=-7.658836D-01
MO Center= 7.0D-02, 2.3D-02, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.226450 3 C s 92 -0.222402 7 C s
109 -0.168418 8 N py 169 -0.168925 12 N py
Vector 22 Occ=2.000000D+00 E=-7.391833D-01
MO Center= 5.4D-01, -2.0D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.225383 5 C s 17 -0.195177 2 C s
77 0.160861 6 C s 47 0.158193 4 C s
66 0.156004 5 C s
Vector 23 Occ=2.000000D+00 E=-6.863242D-01
MO Center= -7.9D-01, -5.1D-02, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.206430 1 C s 6 0.201217 1 C s
111 -0.166273 8 N s 109 -0.164866 8 N py
171 -0.164801 12 N s 17 0.162969 2 C s
169 0.158760 12 N py
Vector 24 Occ=2.000000D+00 E=-6.543304D-01
MO Center= 8.8D-01, 2.9D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241033 4 C s 51 0.217026 4 C s
77 -0.215336 6 C s 64 0.208712 5 C py
81 -0.183213 6 C s 171 -0.179537 12 N s
33 0.150874 3 C px
Vector 25 Occ=2.000000D+00 E=-6.273402D-01
MO Center= -5.6D-01, -1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247743 1 C s 2 0.230959 1 C s
18 -0.195181 2 C px 94 -0.173059 7 C py
34 0.156630 3 C py
Vector 26 Occ=2.000000D+00 E=-5.776226D-01
MO Center= 1.2D+00, -3.6D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.267722 11 O px 93 0.188124 7 C px
154 0.181176 11 O py 81 0.168515 6 C s
62 -0.158893 5 C s 6 0.157017 1 C s
221 0.152863 20 H s
Vector 27 Occ=2.000000D+00 E=-5.432303D-01
MO Center= -2.5D-01, 7.5D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.318316 12 N s 186 -0.268604 13 O s
201 -0.261849 14 O s 167 0.204518 12 N s
111 -0.184641 8 N s 19 -0.183267 2 C py
141 0.175654 10 O s 197 -0.162843 14 O s
182 -0.160421 13 O s 32 -0.157903 3 C s
Vector 28 Occ=2.000000D+00 E=-5.228443D-01
MO Center= 2.9D-01, -6.6D-01, -5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.261906 10 O s 111 0.246086 8 N s
126 -0.238129 9 O s 186 -0.185704 13 O s
63 -0.178209 5 C px 153 0.161025 11 O px
49 -0.157909 4 C py 107 0.156799 8 N s
109 -0.150595 8 N py
Vector 29 Occ=2.000000D+00 E=-5.021494D-01
MO Center= -7.6D-02, -2.8D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.219705 8 N px 33 -0.175956 3 C px
170 -0.176664 12 N pz 110 -0.170190 8 N pz
125 -0.166073 9 O pz 48 0.165023 4 C px
64 0.160932 5 C py 126 0.155287 9 O s
Vector 30 Occ=2.000000D+00 E=-4.888103D-01
MO Center= -2.9D-01, 3.4D-01, -6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.245174 12 N py 110 0.229388 8 N pz
201 0.200803 14 O s 108 -0.183725 8 N px
170 -0.179864 12 N pz 200 -0.157220 14 O pz
Vector 31 Occ=2.000000D+00 E=-4.834731D-01
MO Center= -2.0D-01, 1.8D+00, 1.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.335412 12 N pz 201 0.216983 14 O s
198 0.188018 14 O px 48 0.182044 4 C px
174 0.181515 12 N pz 185 0.173242 13 O pz
169 -0.154932 12 N py 33 -0.153675 3 C px
Vector 32 Occ=2.000000D+00 E=-4.757066D-01
MO Center= -3.5D-01, -5.9D-02, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.216703 8 N py 126 0.216999 9 O s
170 0.212654 12 N pz 19 0.180696 2 C py
123 -0.178668 9 O px 94 -0.173549 7 C py
186 -0.161837 13 O s 49 -0.160663 4 C py
110 0.157727 8 N pz 183 0.150613 13 O px
Vector 33 Occ=2.000000D+00 E=-4.677006D-01
MO Center= 5.1D-02, -1.5D+00, 4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.315528 10 O s 110 -0.267912 8 N pz
139 -0.214966 10 O py 126 -0.193212 9 O s
123 0.181545 9 O px 137 0.157755 10 O s
138 0.153767 10 O px 79 0.151810 6 C py
109 0.152034 8 N py
Vector 34 Occ=2.000000D+00 E=-4.646052D-01
MO Center= 3.1D-02, -5.9D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.194579 9 O s 168 0.186339 12 N px
108 0.184458 8 N px 186 0.185342 13 O s
141 -0.181655 10 O s 78 -0.169148 6 C px
183 -0.163660 13 O px 81 -0.162747 6 C s
219 -0.153323 19 H s
Vector 35 Occ=2.000000D+00 E=-4.498525D-01
MO Center= -3.9D-01, 1.6D+00, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.256408 12 N px 201 -0.237059 14 O s
199 -0.229206 14 O py 186 0.227962 13 O s
183 -0.223300 13 O px 21 0.165073 2 C s
Vector 36 Occ=2.000000D+00 E=-4.375412D-01
MO Center= 1.3D-01, -1.1D+00, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.243201 8 N px 78 0.226156 6 C px
93 -0.213795 7 C px 125 -0.194103 9 O pz
153 0.187937 11 O px 140 -0.164779 10 O pz
19 -0.163631 2 C py 64 -0.155350 5 C py
63 -0.154158 5 C px
Vector 37 Occ=2.000000D+00 E=-4.025721D-01
MO Center= 7.6D-01, 5.5D-02, -9.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.260536 5 C pz 155 0.260394 11 O pz
5 0.183896 1 C pz 20 0.170000 2 C pz
159 0.168689 11 O pz 80 0.159310 6 C pz
50 0.155536 4 C pz
Vector 38 Occ=2.000000D+00 E=-3.922642D-01
MO Center= 9.8D-01, -1.2D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.236883 6 C py 154 -0.211812 11 O py
4 0.191817 1 C py 49 0.184909 4 C py
64 -0.160301 5 C py 219 -0.160931 19 H s
153 0.158599 11 O px 217 0.157280 18 H s
Vector 39 Occ=2.000000D+00 E=-3.819705D-01
MO Center= -3.7D-01, 1.0D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332878 1 C pz 155 -0.276849 11 O pz
65 -0.212001 5 C pz 159 -0.186550 11 O pz
213 0.172824 16 H s 9 0.167211 1 C pz
211 -0.152631 15 H s 20 0.151705 2 C pz
Vector 40 Occ=2.000000D+00 E=-3.672232D-01
MO Center= -4.4D-01, 4.5D-03, 1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.345134 2 C px 3 0.323322 1 C px
78 -0.200659 6 C px 7 0.184083 1 C px
93 0.169999 7 C px 51 0.156380 4 C s
49 -0.152184 4 C py
Vector 41 Occ=2.000000D+00 E=-3.529489D-01
MO Center= -1.3D+00, -1.4D-01, -8.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356159 1 C py 215 -0.225752 17 H s
216 -0.187359 17 H s 33 0.182353 3 C px
8 0.172470 1 C py 211 0.150885 15 H s
48 -0.150020 4 C px
Vector 42 Occ=2.000000D+00 E=-3.524265D-01
MO Center= 2.0D+00, -2.4D-02, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.339002 11 O py 153 -0.222420 11 O px
64 -0.219225 5 C py 158 0.208020 11 O py
79 0.202853 6 C py 156 -0.194084 11 O s
49 0.192881 4 C py 51 -0.187392 4 C s
157 -0.169065 11 O px
Vector 43 Occ=2.000000D+00 E=-3.226707D-01
MO Center= 5.1D-01, -3.4D-02, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349015 11 O pz 159 0.252889 11 O pz
95 -0.224662 7 C pz 35 -0.211180 3 C pz
5 0.199031 1 C pz 20 -0.170779 2 C pz
Vector 44 Occ=2.000000D+00 E=-2.849816D-01
MO Center= -3.1D-01, 5.0D-01, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.283932 13 O pz 95 0.217168 7 C pz
35 -0.212970 3 C pz 200 -0.207131 14 O pz
189 0.197527 13 O pz 50 -0.196067 4 C pz
80 0.185697 6 C pz 123 0.171297 9 O px
183 0.163470 13 O px
Vector 45 Occ=2.000000D+00 E=-2.835758D-01
MO Center= -5.0D-01, -2.0D+00, -7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.362111 10 O px 125 0.312492 9 O pz
140 -0.263815 10 O pz 142 0.244948 10 O px
129 0.221810 9 O pz 123 -0.213869 9 O px
144 -0.185607 10 O pz
Vector 46 Occ=2.000000D+00 E=-2.802175D-01
MO Center= -6.4D-01, 1.4D+00, -3.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.360506 14 O pz 185 -0.324482 13 O pz
204 0.251863 14 O pz 198 0.231906 14 O px
189 -0.227402 13 O pz 123 0.184292 9 O px
140 0.172285 10 O pz 202 0.156160 14 O px
Vector 47 Occ=2.000000D+00 E=-2.700855D-01
MO Center= -7.9D-01, 1.9D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.321547 9 O py 184 -0.296048 13 O py
199 -0.259432 14 O py 139 0.229270 10 O py
128 0.224847 9 O py 188 -0.205155 13 O py
203 -0.182356 14 O py 36 -0.169765 3 C s
143 0.165116 10 O py
Vector 48 Occ=2.000000D+00 E=-2.600577D-01
MO Center= -6.3D-01, -1.9D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.296311 9 O py 139 0.285033 10 O py
199 0.273431 14 O py 128 0.211198 9 O py
143 0.205023 10 O py 184 0.205763 13 O py
198 -0.204341 14 O px 203 0.194234 14 O py
94 0.180215 7 C py 34 0.168148 3 C py
Vector 49 Occ=2.000000D+00 E=-2.447780D-01
MO Center= -9.0D-01, 1.8D+00, 9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.452363 13 O py 198 0.344014 14 O px
188 0.306658 13 O py 202 0.238651 14 O px
124 0.185491 9 O py
Vector 50 Occ=2.000000D+00 E=-2.435881D-01
MO Center= -3.1D-01, -1.6D+00, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.328799 9 O py 138 -0.263936 10 O px
139 -0.226578 10 O py 128 0.223010 9 O py
140 -0.217719 10 O pz 80 0.204887 6 C pz
142 -0.181488 10 O px 184 -0.165686 13 O py
125 -0.163870 9 O pz 144 -0.152092 10 O pz
Vector 51 Occ=2.000000D+00 E=-2.303617D-01
MO Center= 9.6D-01, -4.2D-02, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.338220 11 O pz 20 0.294550 2 C pz
159 0.267050 11 O pz 65 -0.242388 5 C pz
50 -0.227002 4 C pz 24 0.206580 2 C pz
80 -0.183478 6 C pz 54 -0.178344 4 C pz
Vector 52 Occ=0.000000D+00 E=-1.305295D-01
MO Center= -1.9D-01, 8.1D-01, -1.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.320057 12 N pz 185 -0.271940 13 O pz
200 -0.255000 14 O pz 54 -0.241760 4 C pz
80 0.241228 6 C pz 84 0.239619 6 C pz
174 0.239748 12 N pz 50 -0.228310 4 C pz
189 -0.224925 13 O pz 204 -0.215840 14 O pz
Vector 53 Occ=0.000000D+00 E=-1.217370D-01
MO Center= -6.8D-01, -1.1D+00, -8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.303813 8 N pz 108 -0.264141 8 N px
114 0.255611 8 N pz 140 -0.240542 10 O pz
125 -0.234297 9 O pz 170 0.228055 12 N pz
20 -0.223565 2 C pz 24 -0.212062 2 C pz
123 0.205354 9 O px 144 -0.197773 10 O pz
Vector 54 Occ=0.000000D+00 E=-5.583336D-02
MO Center= 3.3D-01, -4.4D-01, -6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.418455 7 C pz 95 0.395793 7 C pz
54 0.359959 4 C pz 50 0.282764 4 C pz
24 -0.228873 2 C pz 65 -0.219527 5 C pz
69 -0.217303 5 C pz 20 -0.203786 2 C pz
110 -0.193890 8 N pz 39 -0.184407 3 C pz
Vector 55 Occ=0.000000D+00 E=-5.125370D-02
MO Center= 4.4D-01, 6.2D-01, 6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.364105 3 C pz 69 -0.360968 5 C pz
65 -0.351892 5 C pz 35 0.340925 3 C pz
84 0.329192 6 C pz 170 -0.284286 12 N pz
24 -0.281413 2 C pz 20 -0.268291 2 C pz
80 0.253808 6 C pz 174 -0.219114 12 N pz
Vector 56 Occ=0.000000D+00 E= 9.342167D-03
MO Center= 3.5D+00, 1.1D+00, -6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.285227 20 H s 156 -0.957748 11 O s
53 -0.576704 4 C py 218 0.491101 18 H s
158 -0.434754 11 O py 66 -0.354418 5 C s
154 -0.305484 11 O py 67 0.288028 5 C px
68 -0.249674 5 C py 38 0.185930 3 C py
Vector 57 Occ=0.000000D+00 E= 2.896839D-02
MO Center= 4.1D-01, 2.3D-02, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.810080 8 N s 171 0.792380 12 N s
96 -0.634284 7 C s 218 0.632944 18 H s
220 0.604983 19 H s 66 -0.561292 5 C s
6 0.529377 1 C s 36 -0.531698 3 C s
156 0.326135 11 O s 51 -0.316716 4 C s
Vector 58 Occ=0.000000D+00 E= 6.895215D-02
MO Center= 4.8D-01, 9.2D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.578311 16 H s 69 0.451566 5 C pz
54 -0.430786 4 C pz 84 -0.426515 6 C pz
39 0.356741 3 C pz 65 0.356061 5 C pz
99 0.332115 7 C pz 9 -0.324589 1 C pz
218 0.313966 18 H s 80 -0.284883 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.353797D-02
MO Center= 8.1D-02, 3.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.946100 18 H s 212 0.851566 15 H s
6 -0.786074 1 C s 111 -0.693907 8 N s
220 -0.566040 19 H s 171 0.561055 12 N s
53 -0.493921 4 C py 51 -0.483709 4 C s
81 0.387532 6 C s 83 -0.378309 6 C py
Vector 60 Occ=0.000000D+00 E= 9.364974D-02
MO Center= 2.9D-01, -4.5D-01, -7.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.323944 19 H s 6 -1.057515 1 C s
83 0.748991 6 C py 171 -0.692828 12 N s
38 0.640233 3 C py 216 0.576997 17 H s
218 0.578089 18 H s 82 -0.536701 6 C px
214 0.504101 16 H s 212 0.478335 15 H s
Vector 61 Occ=0.000000D+00 E= 1.049272D-01
MO Center= -1.3D+00, 1.8D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.585159 1 C s 212 -1.108398 15 H s
214 -1.003306 16 H s 111 -0.866769 8 N s
218 0.774015 18 H s 8 0.465770 1 C py
21 -0.413353 2 C s 7 -0.405333 1 C px
53 -0.382997 4 C py 171 -0.381308 12 N s
Vector 62 Occ=0.000000D+00 E= 1.388786D-01
MO Center= -1.7D+00, -3.4D-01, -6.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.602937 17 H s 6 -0.930576 1 C s
96 0.902087 7 C s 8 0.897111 1 C py
171 0.871117 12 N s 36 -0.744482 3 C s
51 0.470816 4 C s 220 -0.445763 19 H s
82 0.391198 6 C px 212 -0.359230 15 H s
Vector 63 Occ=0.000000D+00 E= 1.476245D-01
MO Center= -1.1D+00, 3.0D-01, 7.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.136032 15 H s 214 -1.097348 16 H s
9 0.995057 1 C pz 51 0.858592 4 C s
218 -0.743620 18 H s 220 0.670481 19 H s
81 -0.622992 6 C s 111 -0.509687 8 N s
96 0.482799 7 C s 83 0.396131 6 C py
Vector 64 Occ=0.000000D+00 E= 1.488786D-01
MO Center= -2.6D-01, -4.1D-01, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.088609 8 N s 220 -1.055981 19 H s
214 -0.987611 16 H s 81 0.888786 6 C s
51 -0.775307 4 C s 9 0.757845 1 C pz
83 -0.692770 6 C py 218 0.675798 18 H s
171 -0.659882 12 N s 96 -0.620441 7 C s
Vector 65 Occ=0.000000D+00 E= 1.678860D-01
MO Center= 8.9D-01, 4.6D-01, 4.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.367159 2 C px 67 1.238643 5 C px
7 1.011365 1 C px 218 0.949132 18 H s
6 0.916418 1 C s 53 -0.769500 4 C py
38 0.755138 3 C py 83 0.755533 6 C py
98 -0.738989 7 C py 156 -0.598570 11 O s
Vector 66 Occ=0.000000D+00 E= 1.691816D-01
MO Center= -8.3D-02, 5.7D-02, -8.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.908042 2 C s 66 1.749350 5 C s
36 -0.934297 3 C s 7 -0.897606 1 C px
96 -0.872004 7 C s 81 -0.735070 6 C s
82 -0.671556 6 C px 6 -0.605791 1 C s
52 -0.572844 4 C px 171 0.569888 12 N s
Vector 67 Occ=0.000000D+00 E= 2.026176D-01
MO Center= -4.7D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.066302 8 N py 82 0.930743 6 C px
6 -0.868359 1 C s 98 0.871472 7 C py
111 -0.764974 8 N s 141 0.748531 10 O s
97 0.721726 7 C px 126 0.689864 9 O s
22 -0.652119 2 C px 68 0.655021 5 C py
Vector 68 Occ=0.000000D+00 E= 2.119765D-01
MO Center= -9.0D-01, 1.7D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.966520 12 N s 173 0.921726 12 N py
186 -0.821127 13 O s 36 0.755324 3 C s
81 0.723971 6 C s 37 -0.676647 3 C px
201 -0.664051 14 O s 66 -0.633922 5 C s
6 0.605634 1 C s 187 -0.578208 13 O px
Vector 69 Occ=0.000000D+00 E= 2.321202D-01
MO Center= 2.0D-01, 2.0D-01, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.968072 5 C s 22 1.620719 2 C px
36 -1.583042 3 C s 6 1.544893 1 C s
7 1.255677 1 C px 83 -1.254288 6 C py
52 -1.215503 4 C px 37 -1.176029 3 C px
21 -1.045988 2 C s 67 -0.911379 5 C px
Vector 70 Occ=0.000000D+00 E= 2.406694D-01
MO Center= 2.3D-01, -4.0D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.919755 7 C s 82 1.365242 6 C px
36 -1.066398 3 C s 97 1.009571 7 C px
81 -0.903461 6 C s 53 -0.797124 4 C py
218 0.795876 18 H s 51 0.742533 4 C s
52 -0.727199 4 C px 66 -0.715337 5 C s
Vector 71 Occ=0.000000D+00 E= 2.611106D-01
MO Center= 1.5D-01, 7.3D-01, -4.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.585939 5 C s 96 -1.415102 7 C s
82 -0.952097 6 C px 38 -0.757714 3 C py
201 0.736203 14 O s 156 -0.665592 11 O s
172 -0.650526 12 N px 22 -0.630440 2 C px
98 0.614995 7 C py 173 -0.609500 12 N py
Vector 72 Occ=0.000000D+00 E= 2.741506D-01
MO Center= -3.5D-01, -1.1D+00, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.853331 3 C s 52 1.086610 4 C px
114 0.864679 8 N pz 126 0.859800 9 O s
96 -0.844949 7 C s 23 -0.832139 2 C py
112 0.771745 8 N px 66 -0.761710 5 C s
141 -0.715190 10 O s 81 -0.650017 6 C s
Vector 73 Occ=0.000000D+00 E= 3.404224D-01
MO Center= 6.2D-01, -4.0D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.632445 6 C s 97 -1.732933 7 C px
51 -1.571372 4 C s 23 1.551275 2 C py
68 1.471621 5 C py 36 -1.210293 3 C s
37 1.052816 3 C px 83 0.816761 6 C py
113 -0.762793 8 N py 141 -0.733551 10 O s
Vector 74 Occ=0.000000D+00 E= 3.718974D-01
MO Center= 3.2D-03, -5.6D-02, -3.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.953756 4 C s 22 3.029854 2 C px
81 3.009251 6 C s 66 -2.930657 5 C s
96 -2.939713 7 C s 67 2.872008 5 C px
36 -2.673995 3 C s 37 -2.674396 3 C px
83 2.485314 6 C py 98 -2.435132 7 C py
Vector 75 Occ=0.000000D+00 E= 3.820754D-01
MO Center= -1.3D-02, 1.2D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.561359 2 C s 38 3.013889 3 C py
22 2.613199 2 C px 66 -1.975286 5 C s
37 1.944064 3 C px 98 -1.766976 7 C py
23 1.706367 2 C py 52 1.705357 4 C px
53 -1.459655 4 C py 172 -1.409949 12 N px
Vector 76 Occ=0.000000D+00 E= 3.873097D-01
MO Center= 5.4D-01, 1.5D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.016862 7 C px 82 -2.886472 6 C px
23 2.843892 2 C py 68 -2.397386 5 C py
52 1.971715 4 C px 53 -1.677341 4 C py
37 1.561242 3 C px 98 1.482461 7 C py
83 -1.197784 6 C py 38 1.125864 3 C py
Vector 77 Occ=0.000000D+00 E= 4.373846D-01
MO Center= 3.3D-01, -5.5D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.426034 2 C pz 95 0.427392 7 C pz
50 0.418463 4 C pz 23 -0.406431 2 C py
37 -0.396845 3 C px 80 0.381317 6 C pz
35 0.369328 3 C pz 99 -0.366709 7 C pz
65 0.336011 5 C pz 97 0.320863 7 C px
Vector 78 Occ=0.000000D+00 E= 4.478040D-01
MO Center= -7.6D-01, 3.2D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.224119 3 C s 96 -1.222771 7 C s
38 1.077915 3 C py 173 0.985713 12 N py
37 -0.879452 3 C px 113 0.862370 8 N py
97 0.811514 7 C px 98 0.795020 7 C py
8 0.590502 1 C py 23 -0.550034 2 C py
Vector 79 Occ=0.000000D+00 E= 4.490069D-01
MO Center= 2.9D-01, -9.9D-02, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.156674 2 C s 96 0.808285 7 C s
98 -0.807878 7 C py 22 0.722559 2 C px
66 0.577550 5 C s 113 -0.578584 8 N py
92 -0.532573 7 C s 38 0.494711 3 C py
36 0.488602 3 C s 67 -0.454775 5 C px
Vector 80 Occ=0.000000D+00 E= 4.754104D-01
MO Center= 8.9D-01, -4.1D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.315082 5 C px 81 1.547832 6 C s
51 1.517822 4 C s 36 -1.385072 3 C s
156 -1.142944 11 O s 96 -1.098158 7 C s
53 -0.983365 4 C py 83 0.920330 6 C py
82 -0.849336 6 C px 21 0.614082 2 C s
Vector 81 Occ=0.000000D+00 E= 4.846052D-01
MO Center= -2.6D-01, -2.3D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.927601 5 C px 9 0.848402 1 C pz
96 -0.710813 7 C s 53 -0.633705 4 C py
51 0.624025 4 C s 38 0.587253 3 C py
81 0.563868 6 C s 98 0.454973 7 C py
5 -0.445209 1 C pz 82 -0.442244 6 C px
Vector 82 Occ=0.000000D+00 E= 4.959664D-01
MO Center= 2.2D-01, -1.2D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856399 7 C py 52 0.631788 4 C px
21 -0.531755 2 C s 96 0.517017 7 C s
38 -0.507172 3 C py 7 0.495756 1 C px
37 0.462672 3 C px 113 0.437409 8 N py
36 0.433397 3 C s 51 -0.424267 4 C s
Vector 83 Occ=0.000000D+00 E= 5.110349D-01
MO Center= 5.5D-01, -2.4D-02, 6.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.619988 6 C pz 80 0.564618 6 C pz
51 -0.466512 4 C s 54 0.421736 4 C pz
52 0.393118 4 C px 35 -0.376062 3 C pz
81 -0.373251 6 C s 50 -0.371086 4 C pz
82 0.344951 6 C px 98 0.334378 7 C py
center of mass
--------------
x = 0.03094928 y = -0.00819453 z = -0.06484092
moments of inertia (a.u.)
------------------
3187.479759179422 28.381146082836 6.103746470547
28.381146082836 1913.972388083134 -83.044214603818
6.103746470547 -83.044214603818 4910.854314001891
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.222423 -0.711127 -0.711127 2.644677
1 0 1 0 0.479022 0.260390 0.260390 -0.041758
1 0 0 1 0.038216 3.200580 3.200580 -6.362943
2 2 0 0 -52.220987 -519.350444 -519.350444 986.479902
2 1 1 0 4.633078 5.906447 5.906447 -7.179817
2 1 0 1 -0.669525 2.176095 2.176095 -5.021714
2 0 2 0 -71.569634 -819.511991 -819.511991 1567.454347
2 0 1 1 0.116069 -20.683373 -20.683373 41.482814
2 0 0 2 -58.678408 -54.779739 -54.779739 50.881070
Saving state for dft with suffix hess
/people/bylaska/Projects/SNWC/tntjob_28047/dft-pbe-C7H6N2O5-28047.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 396.2 date: Thu Nov 12 21:27:50 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 383.4
Time prior to 1st pass: 383.4
Total DFT energy = -754.983707288076
One electron energy = -2792.242229350813
Coulomb energy = 1245.765382025553
Exchange-Corr. energy = -95.869596743335
Nuclear repulsion energy = 887.362736780519
Numeric. integr. density = 102.000016303263
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.331121 -0.141698 0.110262 0.004623 0.000071 0.000080
2 C -1.492841 -0.043755 -0.027282 0.000000 0.000000 0.000000
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 402.4 date: Thu Nov 12 21:27:57 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 389.3
Time prior to 1st pass: 389.3
Total DFT energy = -754.983707550616
One electron energy = -2791.803748160754
Coulomb energy = 1245.545671057358
Exchange-Corr. energy = -95.869132723311
Nuclear repulsion energy = 887.143502276091
Numeric. integr. density = 102.000015593130
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.351121 -0.141698 0.110262 -0.004528 -0.000054 -0.000108
2 C -1.492841 -0.043755 -0.027282 0.000000 0.000000 0.000000
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 408.4 date: Thu Nov 12 21:28:03 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 395.2
Time prior to 1st pass: 395.2
Total DFT energy = -754.983701223283
One electron energy = -2792.036394680254
Coulomb energy = 1245.662675017538
Exchange-Corr. energy = -95.869501834033
Nuclear repulsion energy = 887.259520273466
Numeric. integr. density = 102.000016517752
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.131698 0.110262 0.000027 0.005810 0.000067
2 C -1.492841 -0.043755 -0.027282 0.000000 0.000000 0.000000
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 414.5 date: Thu Nov 12 21:28:09 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 401.1
Time prior to 1st pass: 401.1
Total DFT energy = -754.983700855256
One electron energy = -2792.009166781396
Coulomb energy = 1245.648212346904
Exchange-Corr. energy = -95.869245800268
Nuclear repulsion energy = 887.246499379504
Numeric. integr. density = 102.000015418456
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.151698 0.110262 -0.000095 -0.005888 -0.000131
2 C -1.492841 -0.043755 -0.027282 0.000000 0.000000 0.000000
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 420.6 date: Thu Nov 12 21:28:15 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 406.9
Time prior to 1st pass: 406.9
Total DFT energy = -754.983704125043
One electron energy = -2792.010498880346
Coulomb energy = 1245.649075483449
Exchange-Corr. energy = -95.869380006101
Nuclear repulsion energy = 887.247099277954
Numeric. integr. density = 102.000016167820
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.120262 0.000058 0.000142 0.005261
2 C -1.492841 -0.043755 -0.027282 0.000000 0.000000 0.000000
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 426.6 date: Thu Nov 12 21:28:21 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 412.8
Time prior to 1st pass: 412.9
Total DFT energy = -754.983703388440
One electron energy = -2792.033971588818
Coulomb energy = 1245.661160984861
Exchange-Corr. energy = -95.869464749918
Nuclear repulsion energy = 887.258571965436
Numeric. integr. density = 102.000015674545
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.100262 -0.000126 -0.000050 -0.005193
2 C -1.492841 -0.043755 -0.027282 0.000000 0.000000 0.000000
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 430.8 date: Thu Nov 12 21:28:25 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 416.9
Time prior to 1st pass: 416.9
Total DFT energy = -754.983700007890
One electron energy = -2792.118254787391
Coulomb energy = 1245.702353609506
Exchange-Corr. energy = -95.870141123888
Nuclear repulsion energy = 887.302342293883
Numeric. integr. density = 102.000013774356
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.001929 -0.000102 0.000040
2 C -1.482841 -0.043755 -0.027282 0.006056 0.000014 -0.000128
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 437.3 date: Thu Nov 12 21:28:32 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 423.3
Time prior to 1st pass: 423.3
Total DFT energy = -754.983699739514
One electron energy = -2791.927762755516
Coulomb energy = 1245.608744173172
Exchange-Corr. energy = -95.868640342728
Nuclear repulsion energy = 887.203959185558
Numeric. integr. density = 102.000017993534
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.001997 0.000111 -0.000062
2 C -1.502841 -0.043755 -0.027282 -0.006113 -0.000049 0.000162
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 443.9 date: Thu Nov 12 21:28:38 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 429.7
Time prior to 1st pass: 429.7
Total DFT energy = -754.983701445569
One electron energy = -2792.026837207534
Coulomb energy = 1245.657653170456
Exchange-Corr. energy = -95.869388061148
Nuclear repulsion energy = 887.254870652657
Numeric. integr. density = 102.000015101809
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000041 -0.000817 -0.000040
2 C -1.492841 -0.033755 -0.027282 0.000080 0.005766 0.000195
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 450.4 date: Thu Nov 12 21:28:45 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 436.1
Time prior to 1st pass: 436.1
Total DFT energy = -754.983701085671
One electron energy = -2792.019668181445
Coulomb energy = 1245.653776505342
Exchange-Corr. energy = -95.869393580849
Nuclear repulsion energy = 887.251584171281
Numeric. integr. density = 102.000016765923
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000032 0.000823 0.000023
2 C -1.492841 -0.053755 -0.027282 0.000017 -0.005784 -0.000167
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 457.0 date: Thu Nov 12 21:28:51 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 442.5
Time prior to 1st pass: 442.5
Total DFT energy = -754.983721579321
One electron energy = -2792.021130501719
Coulomb energy = 1245.654615116119
Exchange-Corr. energy = -95.869453880039
Nuclear repulsion energy = 887.252247686318
Numeric. integr. density = 102.000015973034
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000039 -0.000006 -0.000657
2 C -1.492841 -0.043755 -0.017282 -0.000137 0.000146 0.001553
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 461.6 date: Thu Nov 12 21:28:56 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 447.1
Time prior to 1st pass: 447.1
Total DFT energy = -754.983722076170
One electron energy = -2792.022929715984
Coulomb energy = 1245.655563794717
Exchange-Corr. energy = -95.869282118550
Nuclear repulsion energy = 887.252925963647
Numeric. integr. density = 102.000015803842
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000049 0.000011 0.000640
2 C -1.492841 -0.043755 -0.037282 0.000128 -0.000180 -0.001523
3 C -0.075117 2.228319 0.015851 0.000000 0.000000 0.000000
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 466.2 date: Thu Nov 12 21:29:00 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 451.6
Time prior to 1st pass: 451.6
Total DFT energy = -754.983697293147
One electron energy = -2792.020817636758
Coulomb energy = 1245.656419758851
Exchange-Corr. energy = -95.869694141059
Nuclear repulsion energy = 887.250394725819
Numeric. integr. density = 102.000016874821
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000175 -0.000276 -0.000022
2 C -1.492841 -0.043755 -0.027282 -0.001677 -0.000644 0.000013
3 C -0.065117 2.228319 0.015851 0.006620 0.000904 -0.000327
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 474.1 date: Thu Nov 12 21:29:08 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 459.3
Time prior to 1st pass: 459.3
Total DFT energy = -754.983697592863
One electron energy = -2792.025405197361
Coulomb energy = 1245.654870625375
Exchange-Corr. energy = -95.869087282509
Nuclear repulsion energy = 887.255924261633
Numeric. integr. density = 102.000014935000
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000173 0.000285 0.000006
2 C -1.492841 -0.043755 -0.027282 0.001681 0.000644 0.000017
3 C -0.085117 2.228319 0.015851 -0.006528 -0.000865 0.000267
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 482.0 date: Thu Nov 12 21:29:16 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 467.1
Time prior to 1st pass: 467.1
Total DFT energy = -754.983703961472
One electron energy = -2791.971694917470
Coulomb energy = 1245.627877351735
Exchange-Corr. energy = -95.869122381009
Nuclear repulsion energy = 887.229235985272
Numeric. integr. density = 102.000015938015
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000142 0.000069 0.000014
2 C -1.492841 -0.043755 -0.027282 -0.000993 -0.002172 -0.000059
3 C -0.075117 2.238319 0.015851 0.000841 0.005248 -0.000030
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 489.9 date: Thu Nov 12 21:29:24 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 474.8
Time prior to 1st pass: 474.8
Total DFT energy = -754.983704362619
One electron energy = -2792.074879265595
Coulomb energy = 1245.683572892291
Exchange-Corr. energy = -95.869658448997
Nuclear repulsion energy = 887.277260459681
Numeric. integr. density = 102.000015878557
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000138 -0.000061 -0.000030
2 C -1.492841 -0.043755 -0.027282 0.001036 0.002204 0.000090
3 C -0.075117 2.218319 0.015851 -0.000933 -0.005213 -0.000025
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 497.8 date: Thu Nov 12 21:29:32 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 482.5
Time prior to 1st pass: 482.5
Total DFT energy = -754.983723901555
One electron energy = -2792.020786895741
Coulomb energy = 1245.654460694160
Exchange-Corr. energy = -95.869350040547
Nuclear repulsion energy = 887.251952340573
Numeric. integr. density = 102.000015252303
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000003 0.000020 0.000007
2 C -1.492841 -0.043755 -0.027282 0.000025 -0.000069 -0.000556
3 C -0.075117 2.228319 0.025851 -0.000300 0.000026 0.001311
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 504.7 date: Thu Nov 12 21:29:39 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 489.3
Time prior to 1st pass: 489.3
Total DFT energy = -754.983723351929
One electron energy = -2792.023166013470
Coulomb energy = 1245.655656199430
Exchange-Corr. energy = -95.869375723636
Nuclear repulsion energy = 887.253162185747
Numeric. integr. density = 102.000016524109
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000002 -0.000012 -0.000023
2 C -1.492841 -0.043755 -0.027282 -0.000034 0.000036 0.000586
3 C -0.075117 2.228319 0.005851 0.000284 0.000023 -0.001366
4 C 2.568783 2.334193 -0.064045 0.000000 0.000000 0.000000
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 511.7 date: Thu Nov 12 21:29:46 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 496.1
Time prior to 1st pass: 496.1
Total DFT energy = -754.983696566919
One electron energy = -2791.885514533860
Coulomb energy = 1245.585841215817
Exchange-Corr. energy = -95.868886325030
Nuclear repulsion energy = 887.184863076155
Numeric. integr. density = 102.000015868612
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000029 0.000017 -0.000007
2 C -1.492841 -0.043755 -0.027282 -0.000205 -0.000590 0.000011
3 C -0.075117 2.228319 0.015851 -0.003175 -0.000004 0.000059
4 C 2.578783 2.334193 -0.064045 0.006709 0.000064 -0.000143
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 518.9 date: Thu Nov 12 21:29:53 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 503.2
Time prior to 1st pass: 503.2
Total DFT energy = -754.983696161575
One electron energy = -2792.161092481776
Coulomb energy = 1245.725689104680
Exchange-Corr. energy = -95.869883482026
Nuclear repulsion energy = 887.321590697547
Numeric. integr. density = 102.000015914792
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000036 -0.000011 -0.000010
2 C -1.492841 -0.043755 -0.027282 0.000204 0.000566 0.000019
3 C -0.075117 2.228319 0.015851 0.003280 0.000055 -0.000119
4 C 2.558783 2.334193 -0.064045 -0.006824 -0.000083 0.000147
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 526.0 date: Thu Nov 12 21:30:00 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 510.2
Time prior to 1st pass: 510.2
Total DFT energy = -754.983694664734
One electron energy = -2791.882466901320
Coulomb energy = 1245.585559677280
Exchange-Corr. energy = -95.868650894621
Nuclear repulsion energy = 887.181863453927
Numeric. integr. density = 102.000015576623
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000006 -0.000065 -0.000023
2 C -1.492841 -0.043755 -0.027282 -0.000272 0.000199 0.000028
3 C -0.075117 2.228319 0.015851 -0.000438 -0.001005 -0.000001
4 C 2.568783 2.344193 -0.064045 0.000121 0.007121 0.000005
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 533.2 date: Thu Nov 12 21:30:07 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 517.2
Time prior to 1st pass: 517.2
Total DFT energy = -754.983694697141
One electron energy = -2792.163680437875
Coulomb energy = 1245.725720241325
Exchange-Corr. energy = -95.870107404772
Nuclear repulsion energy = 887.324372904181
Numeric. integr. density = 102.000016294375
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000004 0.000072 0.000006
2 C -1.492841 -0.043755 -0.027282 0.000259 -0.000223 0.000003
3 C -0.075117 2.228319 0.015851 0.000429 0.001056 -0.000055
4 C 2.568783 2.324193 -0.064045 -0.000015 -0.007117 -0.000008
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 540.3 date: Thu Nov 12 21:30:15 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 524.2
Time prior to 1st pass: 524.2
Total DFT energy = -754.983724703411
One electron energy = -2792.022753394545
Coulomb energy = 1245.655424869470
Exchange-Corr. energy = -95.869427353336
Nuclear repulsion energy = 887.253031175000
Numeric. integr. density = 102.000016231098
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000003 -0.000010 0.000039
2 C -1.492841 -0.043755 -0.027282 -0.000004 0.000006 0.000059
3 C -0.075117 2.228319 0.015851 0.000047 0.000024 -0.000517
4 C 2.568783 2.334193 -0.054045 -0.000145 0.000009 0.001061
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 545.6 date: Thu Nov 12 21:30:20 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 529.3
Time prior to 1st pass: 529.3
Total DFT energy = -754.983724884712
One electron energy = -2792.021465099960
Coulomb energy = 1245.654828486493
Exchange-Corr. energy = -95.869296921989
Nuclear repulsion energy = 887.252208650744
Numeric. integr. density = 102.000015568084
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000000 0.000019 -0.000053
2 C -1.492841 -0.043755 -0.027282 0.000003 -0.000032 -0.000029
3 C -0.075117 2.228319 0.015851 -0.000076 0.000017 0.000462
4 C 2.568783 2.334193 -0.074045 0.000143 -0.000008 -0.001058
5 C 3.974566 0.094477 -0.099560 0.000000 0.000000 0.000000
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 550.8 date: Thu Nov 12 21:30:25 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 534.5
Time prior to 1st pass: 534.5
Total DFT energy = -754.983695008691
One electron energy = -2791.912764522893
Coulomb energy = 1245.601468565337
Exchange-Corr. energy = -95.869208879434
Nuclear repulsion energy = 887.196809828299
Numeric. integr. density = 102.000016127220
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000020 0.000001 -0.000011
2 C -1.492841 -0.043755 -0.027282 0.000020 0.000013 0.000022
3 C -0.075117 2.228319 0.015851 -0.000215 0.000310 -0.000025
4 C 2.568783 2.334193 -0.064045 -0.001705 0.001174 0.000025
5 C 3.984566 0.094477 -0.099560 0.007066 0.000096 -0.000056
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 558.1 date: Thu Nov 12 21:30:32 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 541.6
Time prior to 1st pass: 541.6
Total DFT energy = -754.983695353527
One electron energy = -2792.133932156352
Coulomb energy = 1245.709987380744
Exchange-Corr. energy = -95.869575932700
Nuclear repulsion energy = 887.309825354781
Numeric. integr. density = 102.000015741763
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000016 0.000006 -0.000006
2 C -1.492841 -0.043755 -0.027282 -0.000024 -0.000040 0.000008
3 C -0.075117 2.228319 0.015851 0.000207 -0.000267 -0.000031
4 C 2.568783 2.334193 -0.064045 0.001712 -0.001201 -0.000025
5 C 3.964566 0.094477 -0.099560 -0.006939 -0.000092 0.000092
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 565.4 date: Thu Nov 12 21:30:40 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 548.8
Time prior to 1st pass: 548.8
Total DFT energy = -754.983695217577
One electron energy = -2792.016387727175
Coulomb energy = 1245.651920660359
Exchange-Corr. energy = -95.869304160476
Nuclear repulsion energy = 887.250076009715
Numeric. integr. density = 102.000015493237
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000005 -0.000001 -0.000015
2 C -1.492841 -0.043755 -0.027282 0.000012 -0.000621 0.000006
3 C -0.075117 2.228319 0.015851 0.000671 0.000258 -0.000043
4 C 2.568783 2.334193 -0.064045 0.000597 -0.002813 -0.000012
5 C 3.974566 0.104477 -0.099560 0.000035 0.006942 0.000068
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 572.8 date: Thu Nov 12 21:30:47 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 556.0
Time prior to 1st pass: 556.0
Total DFT energy = -754.983695281509
One electron energy = -2792.029494622008
Coulomb energy = 1245.659169824744
Exchange-Corr. energy = -95.869473862129
Nuclear repulsion energy = 887.256103377884
Numeric. integr. density = 102.000016307127
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000001 0.000009 -0.000000
2 C -1.492841 -0.043755 -0.027282 -0.000019 0.000593 0.000024
3 C -0.075117 2.228319 0.015851 -0.000680 -0.000215 -0.000013
4 C 2.568783 2.334193 -0.064045 -0.000544 0.002743 0.000011
5 C 3.974566 0.084477 -0.099560 -0.000135 -0.006954 -0.000030
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 580.0 date: Thu Nov 12 21:30:54 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 563.1
Time prior to 1st pass: 563.1
Total DFT energy = -754.983723044729
One electron energy = -2792.023101812469
Coulomb energy = 1245.655661381736
Exchange-Corr. energy = -95.869429803955
Nuclear repulsion energy = 887.253147189960
Numeric. integr. density = 102.000016139796
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000003 0.000013 -0.000012
2 C -1.492841 -0.043755 -0.027282 0.000000 -0.000015 0.000018
3 C -0.075117 2.228319 0.015851 0.000019 0.000031 -0.000060
4 C 2.568783 2.334193 -0.064045 0.000014 -0.000038 -0.000537
5 C 3.974566 0.094477 -0.089560 -0.000063 0.000042 0.001376
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 585.4 date: Thu Nov 12 21:31:00 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 568.4
Time prior to 1st pass: 568.4
Total DFT energy = -754.983723134700
One electron energy = -2792.020931412465
Coulomb energy = 1245.654553367004
Exchange-Corr. energy = -95.869313290852
Nuclear repulsion energy = 887.251968201612
Numeric. integr. density = 102.000015654729
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000001 -0.000003 -0.000002
2 C -1.492841 -0.043755 -0.027282 -0.000005 -0.000012 0.000012
3 C -0.075117 2.228319 0.015851 -0.000029 0.000013 0.000002
4 C 2.568783 2.334193 -0.064045 -0.000016 0.000047 0.000538
5 C 3.974566 0.094477 -0.109560 0.000070 -0.000046 -0.001339
6 C 2.684796 -2.220204 -0.100034 0.000000 0.000000 0.000000
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 590.9 date: Thu Nov 12 21:31:05 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 573.7
Time prior to 1st pass: 573.7
Total DFT energy = -754.983695625791
One electron energy = -2791.877687320369
Coulomb energy = 1245.581923772736
Exchange-Corr. energy = -95.868896281293
Nuclear repulsion energy = 887.180964203136
Numeric. integr. density = 102.000016382404
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000038 0.000001 -0.000009
2 C -1.492841 -0.043755 -0.027282 -0.000262 0.000533 0.000021
3 C -0.075117 2.228319 0.015851 -0.000396 -0.000204 -0.000024
4 C 2.568783 2.334193 -0.064045 0.000505 -0.000105 -0.000017
5 C 3.974566 0.094477 -0.099560 -0.001512 -0.000532 0.000043
6 C 2.694796 -2.220204 -0.100034 0.006891 -0.000163 0.000020
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 598.3 date: Thu Nov 12 21:31:13 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 581.0
Time prior to 1st pass: 581.0
Total DFT energy = -754.983695133849
One electron energy = -2792.168644068413
Coulomb energy = 1245.729356468346
Exchange-Corr. energy = -95.869888504599
Nuclear repulsion energy = 887.325480970816
Numeric. integr. density = 102.000015446277
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000043 0.000006 -0.000007
2 C -1.492841 -0.043755 -0.027282 0.000261 -0.000564 0.000009
3 C -0.075117 2.228319 0.015851 0.000386 0.000249 -0.000032
4 C 2.568783 2.334193 -0.064045 -0.000505 0.000107 0.000017
5 C 3.974566 0.094477 -0.099560 0.001518 0.000507 -0.000006
6 C 2.674796 -2.220204 -0.100034 -0.007006 0.000175 -0.000001
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 605.8 date: Thu Nov 12 21:31:20 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 588.3
Time prior to 1st pass: 588.3
Total DFT energy = -754.983694617397
One electron energy = -2792.159132650285
Coulomb energy = 1245.723212842621
Exchange-Corr. energy = -95.870156981323
Nuclear repulsion energy = 887.322382171590
Numeric. integr. density = 102.000015862974
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000010 -0.000039 -0.000009
2 C -1.492841 -0.043755 -0.027282 0.000245 0.000256 0.000007
3 C -0.075117 2.228319 0.015851 -0.000197 -0.000138 -0.000027
4 C 2.568783 2.334193 -0.064045 0.000164 -0.000467 -0.000009
5 C 3.974566 0.094477 -0.099560 -0.001133 -0.002878 0.000009
6 C 2.684796 -2.210204 -0.100034 -0.000098 0.007100 0.000035
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 613.2 date: Thu Nov 12 21:31:27 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 595.6
Time prior to 1st pass: 595.6
Total DFT energy = -754.983694917873
One electron energy = -2791.886582274091
Coulomb energy = 1245.587651704964
Exchange-Corr. energy = -95.868622975357
Nuclear repulsion energy = 887.183858626612
Numeric. integr. density = 102.000015990832
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000013 0.000047 -0.000007
2 C -1.492841 -0.043755 -0.027282 -0.000249 -0.000279 0.000023
3 C -0.075117 2.228319 0.015851 0.000185 0.000181 -0.000029
4 C 2.568783 2.334193 -0.064045 -0.000162 0.000461 0.000010
5 C 3.974566 0.094477 -0.099560 0.001090 0.002804 0.000028
6 C 2.684796 -2.230204 -0.100034 0.000221 -0.007077 -0.000014
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 620.6 date: Thu Nov 12 21:31:35 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 602.9
Time prior to 1st pass: 602.9
Total DFT energy = -754.983724058433
One electron energy = -2792.023767701555
Coulomb energy = 1245.655700758110
Exchange-Corr. energy = -95.869220646406
Nuclear repulsion energy = 887.253563531419
Numeric. integr. density = 102.000015679059
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000004 -0.000004 0.000049
2 C -1.492841 -0.043755 -0.027282 -0.000000 -0.000012 0.000056
3 C -0.075117 2.228319 0.015851 0.000002 0.000005 -0.000028
4 C 2.568783 2.334193 -0.064045 0.000003 -0.000009 0.000036
5 C 3.974566 0.094477 -0.099560 -0.000005 -0.000003 -0.000549
6 C 2.684796 -2.220204 -0.090034 0.000016 0.000046 0.001107
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 626.1 date: Thu Nov 12 21:31:40 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 608.3
Time prior to 1st pass: 608.3
Total DFT energy = -754.983724531616
One electron energy = -2792.020450631971
Coulomb energy = 1245.654551614262
Exchange-Corr. energy = -95.869505967964
Nuclear repulsion energy = 887.251680454057
Numeric. integr. density = 102.000016108909
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000009 0.000011 -0.000065
2 C -1.492841 -0.043755 -0.027282 -0.000005 -0.000012 -0.000027
3 C -0.075117 2.228319 0.015851 -0.000012 0.000042 -0.000028
4 C 2.568783 2.334193 -0.064045 -0.000001 0.000006 -0.000036
5 C 3.974566 0.094477 -0.099560 0.000013 0.000004 0.000586
6 C 2.684796 -2.220204 -0.110034 -0.000010 -0.000027 -0.001086
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000000 0.000000
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 631.6 date: Thu Nov 12 21:31:46 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 613.7
Time prior to 1st pass: 613.7
Total DFT energy = -754.983697187806
One electron energy = -2792.019061267112
Coulomb energy = 1245.655631926829
Exchange-Corr. energy = -95.869736114412
Nuclear repulsion energy = 887.249468266889
Numeric. integr. density = 102.000016051791
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000195 0.000262 0.000006
2 C -1.492841 -0.043755 -0.027282 -0.001724 0.000611 0.000077
3 C -0.075117 2.228319 0.015851 0.000428 0.000259 -0.000053
4 C 2.568783 2.334193 -0.064045 -0.000384 0.000163 0.000014
5 C 3.974566 0.094477 -0.099560 -0.000210 -0.000685 -0.000021
6 C 2.684796 -2.220204 -0.100034 -0.003408 0.000341 0.000011
7 C 0.055429 -2.235521 -0.127707 0.006641 -0.000670 0.000195
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 640.1 date: Thu Nov 12 21:31:54 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 622.0
Time prior to 1st pass: 622.0
Total DFT energy = -754.983697653291
One electron energy = -2792.027128619070
Coulomb energy = 1245.655643614481
Exchange-Corr. energy = -95.869045009598
Nuclear repulsion energy = 887.256832360896
Numeric. integr. density = 102.000015823159
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000193 -0.000256 -0.000023
2 C -1.492841 -0.043755 -0.027282 0.001732 -0.000668 -0.000048
3 C -0.075117 2.228319 0.015851 -0.000437 -0.000213 -0.000003
4 C 2.568783 2.334193 -0.064045 0.000383 -0.000162 -0.000013
5 C 3.974566 0.094477 -0.099560 0.000216 0.000678 0.000058
6 C 2.684796 -2.220204 -0.100034 0.003290 -0.000327 0.000007
7 C 0.035429 -2.235521 -0.127707 -0.006523 0.000701 -0.000234
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 648.6 date: Thu Nov 12 21:32:03 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 630.3
Time prior to 1st pass: 630.3
Total DFT energy = -754.983704493991
One electron energy = -2792.073716398530
Coulomb energy = 1245.683293751477
Exchange-Corr. energy = -95.869722293274
Nuclear repulsion energy = 887.276440446336
Numeric. integr. density = 102.000016002068
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000110 0.000035 0.000012
2 C -1.492841 -0.043755 -0.027282 0.001059 -0.002129 -0.000111
3 C -0.075117 2.228319 0.015851 -0.000168 -0.000529 -0.000014
4 C 2.568783 2.334193 -0.064045 0.000204 -0.000123 -0.000016
5 C 3.974566 0.094477 -0.099560 -0.000286 0.000251 0.000027
6 C 2.684796 -2.220204 -0.100034 -0.000099 -0.001046 0.000034
7 C 0.045429 -2.225521 -0.127707 -0.000726 0.005160 0.000022
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 657.0 date: Thu Nov 12 21:32:11 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 638.6
Time prior to 1st pass: 638.6
Total DFT energy = -754.983704615415
One electron energy = -2791.972839311259
Coulomb energy = 1245.628137077200
Exchange-Corr. energy = -95.869056974157
Nuclear repulsion energy = 887.230054592800
Numeric. integr. density = 102.000015866534
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000115 -0.000028 -0.000029
2 C -1.492841 -0.043755 -0.027282 -0.001016 0.002051 0.000140
3 C -0.075117 2.228319 0.015851 0.000155 0.000569 -0.000042
4 C 2.568783 2.334193 -0.064045 -0.000202 0.000121 0.000016
5 C 3.974566 0.094477 -0.099560 0.000294 -0.000251 0.000010
6 C 2.684796 -2.220204 -0.100034 0.000116 0.001059 -0.000014
7 C 0.045429 -2.245521 -0.127707 0.000655 -0.005152 -0.000062
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 665.5 date: Thu Nov 12 21:32:20 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 647.0
Time prior to 1st pass: 647.0
Total DFT energy = -754.983723373877
One electron energy = -2792.021820157074
Coulomb energy = 1245.654924679628
Exchange-Corr. energy = -95.869381149746
Nuclear repulsion energy = 887.252553253315
Numeric. integr. density = 102.000015987677
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000022 -0.000013 0.000046
2 C -1.492841 -0.043755 -0.027282 0.000004 -0.000110 -0.000536
3 C -0.075117 2.228319 0.015851 0.000020 0.000030 -0.000007
4 C 2.568783 2.334193 -0.064045 -0.000004 -0.000001 -0.000004
5 C 3.974566 0.094477 -0.099560 0.000001 -0.000012 -0.000003
6 C 2.684796 -2.220204 -0.100034 -0.000028 0.000037 -0.000470
7 C 0.045429 -2.235521 -0.117707 0.000213 0.000049 0.001412
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 673.0 date: Thu Nov 12 21:32:27 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 654.3
Time prior to 1st pass: 654.3
Total DFT energy = -754.983722973577
One electron energy = -2792.022176698081
Coulomb energy = 1245.655215982318
Exchange-Corr. energy = -95.869343296316
Nuclear repulsion energy = 887.252581038501
Numeric. integr. density = 102.000015795690
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000027 0.000020 -0.000062
2 C -1.492841 -0.043755 -0.027282 -0.000012 0.000088 0.000567
3 C -0.075117 2.228319 0.015851 -0.000030 0.000015 -0.000049
4 C 2.568783 2.334193 -0.064045 0.000005 0.000001 0.000004
5 C 3.974566 0.094477 -0.099560 0.000008 0.000010 0.000040
6 C 2.684796 -2.220204 -0.100034 0.000044 -0.000025 0.000491
7 C 0.045429 -2.235521 -0.137707 -0.000209 -0.000043 -0.001454
8 N -1.072207 -4.812994 -0.278679 0.000000 0.000000 0.000000
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 680.5 date: Thu Nov 12 21:32:35 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 661.7
Time prior to 1st pass: 661.7
Total DFT energy = -754.983700274250
One electron energy = -2792.040555813385
Coulomb energy = 1245.663637582240
Exchange-Corr. energy = -95.868915608462
Nuclear repulsion energy = 887.262133565357
Numeric. integr. density = 102.000016002884
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000002 0.000011 -0.000021
2 C -1.492841 -0.043755 -0.027282 0.000218 0.000057 0.000030
3 C -0.075117 2.228319 0.015851 -0.000020 0.000098 -0.000041
4 C 2.568783 2.334193 -0.064045 -0.000017 0.000010 0.000004
5 C 3.974566 0.094477 -0.099560 -0.000065 0.000025 0.000013
6 C 2.684796 -2.220204 -0.100034 -0.000201 -0.000374 -0.000026
7 C 0.045429 -2.235521 -0.127707 -0.000993 0.000007 0.000064
8 N -1.062207 -4.812994 -0.278679 0.006026 -0.000236 0.003077
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 689.0 date: Thu Nov 12 21:32:43 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 670.0
Time prior to 1st pass: 670.0
Total DFT energy = -754.983699686010
One electron energy = -2792.005041711554
Coulomb energy = 1245.647322714569
Exchange-Corr. energy = -95.869857030517
Nuclear repulsion energy = 887.243876341492
Numeric. integr. density = 102.000015840030
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000002 -0.000004 0.000004
2 C -1.492841 -0.043755 -0.027282 -0.000222 -0.000085 0.000000
3 C -0.075117 2.228319 0.015851 0.000009 -0.000053 -0.000015
4 C 2.568783 2.334193 -0.064045 0.000017 -0.000010 -0.000004
5 C 3.974566 0.094477 -0.099560 0.000072 -0.000028 0.000024
6 C 2.684796 -2.220204 -0.100034 0.000205 0.000383 0.000046
7 C 0.045429 -2.235521 -0.127707 0.000998 -0.000005 -0.000107
8 N -1.082207 -4.812994 -0.278679 -0.006114 0.000187 -0.003134
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 697.6 date: Thu Nov 12 21:32:52 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 678.4
Time prior to 1st pass: 678.4
Total DFT energy = -754.983700041537
One electron energy = -2792.112725139496
Coulomb energy = 1245.698412731724
Exchange-Corr. energy = -95.868075284844
Nuclear repulsion energy = 887.298687651079
Numeric. integr. density = 102.000015861753
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000022 0.000019 -0.000022
2 C -1.492841 -0.043755 -0.027282 -0.000019 -0.000343 0.000030
3 C -0.075117 2.228319 0.015851 0.000023 0.000020 -0.000044
4 C 2.568783 2.334193 -0.064045 0.000035 -0.000007 -0.000002
5 C 3.974566 0.094477 -0.099560 -0.000003 0.000056 0.000013
6 C 2.684796 -2.220204 -0.100034 -0.000268 -0.000056 -0.000024
7 C 0.045429 -2.235521 -0.127707 -0.000066 -0.001025 -0.000042
8 N -1.072207 -4.802994 -0.278679 -0.000182 0.006067 -0.001155
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 706.1 date: Thu Nov 12 21:33:00 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 686.8
Time prior to 1st pass: 686.8
Total DFT energy = -754.983699801973
One electron energy = -2791.933419089452
Coulomb energy = 1245.612872896162
Exchange-Corr. energy = -95.870700905740
Nuclear repulsion energy = 887.207547297057
Numeric. integr. density = 102.000015957849
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000016 -0.000012 0.000005
2 C -1.492841 -0.043755 -0.027282 0.000014 0.000308 0.000001
3 C -0.075117 2.228319 0.015851 -0.000033 0.000024 -0.000012
4 C 2.568783 2.334193 -0.064045 -0.000035 0.000007 0.000002
5 C 3.974566 0.094477 -0.099560 0.000011 -0.000057 0.000024
6 C 2.684796 -2.220204 -0.100034 0.000272 0.000066 0.000044
7 C 0.045429 -2.235521 -0.127707 0.000056 0.000987 0.000000
8 N -1.072207 -4.822994 -0.278679 0.000243 -0.006095 0.001243
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 714.6 date: Thu Nov 12 21:33:09 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 695.2
Time prior to 1st pass: 695.2
Total DFT energy = -754.983705039152
One electron energy = -2792.025704785917
Coulomb energy = 1245.657750308737
Exchange-Corr. energy = -95.869123192648
Nuclear repulsion energy = 887.253372630675
Numeric. integr. density = 102.000015750558
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000015 0.000010 -0.000058
2 C -1.492841 -0.043755 -0.027282 0.000008 -0.000057 -0.000005
3 C -0.075117 2.228319 0.015851 0.000015 0.000034 0.000033
4 C 2.568783 2.334193 -0.064045 -0.000011 0.000012 -0.000012
5 C 3.974566 0.094477 -0.099560 0.000000 -0.000009 0.000095
6 C 2.684796 -2.220204 -0.100034 0.000034 0.000038 0.000003
7 C 0.045429 -2.235521 -0.127707 0.000094 -0.000057 -0.000660
8 N -1.072207 -4.812994 -0.268679 0.003084 -0.001234 0.005033
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 722.2 date: Thu Nov 12 21:33:16 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 702.6
Time prior to 1st pass: 702.6
Total DFT energy = -754.983705072149
One electron energy = -2792.019417686354
Coulomb energy = 1245.653025505091
Exchange-Corr. energy = -95.869625332175
Nuclear repulsion energy = 887.252312441289
Numeric. integr. density = 102.000016044424
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000019 -0.000003 0.000041
2 C -1.492841 -0.043755 -0.027282 -0.000013 0.000030 0.000035
3 C -0.075117 2.228319 0.015851 -0.000025 0.000012 -0.000089
4 C 2.568783 2.334193 -0.064045 0.000011 -0.000014 0.000012
5 C 3.974566 0.094477 -0.099560 0.000008 0.000007 -0.000058
6 C 2.684796 -2.220204 -0.100034 -0.000027 -0.000024 0.000018
7 C 0.045429 -2.235521 -0.127707 -0.000085 0.000068 0.000619
8 N -1.072207 -4.812994 -0.288679 -0.003141 0.001153 -0.005040
9 O -2.852181 -5.151222 -1.763128 0.000000 0.000000 0.000000
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 729.8 date: Thu Nov 12 21:33:24 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 709.9
Time prior to 1st pass: 709.9
Total DFT energy = -754.983711011165
One electron energy = -2792.302803771033
Coulomb energy = 1245.795483574530
Exchange-Corr. energy = -95.872581682826
Nuclear repulsion energy = 887.396190868163
Numeric. integr. density = 102.000016562908
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000027 0.000017 0.000008
2 C -1.492841 -0.043755 -0.027282 -0.000077 0.000001 0.000005
3 C -0.075117 2.228319 0.015851 -0.000012 0.000005 -0.000013
4 C 2.568783 2.334193 -0.064045 0.000004 -0.000001 -0.000002
5 C 3.974566 0.094477 -0.099560 0.000012 -0.000019 0.000038
6 C 2.684796 -2.220204 -0.100034 0.000028 -0.000012 0.000012
7 C 0.045429 -2.235521 -0.127707 -0.000204 -0.000260 -0.000302
8 N -1.072207 -4.812994 -0.278679 -0.003370 -0.000616 -0.002189
9 O -2.842181 -5.151222 -1.763128 0.003889 0.000632 0.002997
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 737.4 date: Thu Nov 12 21:33:32 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 717.4
Time prior to 1st pass: 717.4
Total DFT energy = -754.983711304962
One electron energy = -2791.743376502023
Coulomb energy = 1245.515734587587
Exchange-Corr. energy = -95.866188443125
Nuclear repulsion energy = 887.110119052598
Numeric. integr. density = 102.000015243505
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000023 -0.000010 -0.000024
2 C -1.492841 -0.043755 -0.027282 0.000072 -0.000028 0.000025
3 C -0.075117 2.228319 0.015851 0.000001 0.000039 -0.000043
4 C 2.568783 2.334193 -0.064045 -0.000003 0.000001 0.000002
5 C 3.974566 0.094477 -0.099560 -0.000003 0.000017 -0.000001
6 C 2.684796 -2.220204 -0.100034 -0.000021 0.000024 0.000008
7 C 0.045429 -2.235521 -0.127707 0.000211 0.000267 0.000258
8 N -1.072207 -4.812994 -0.278679 0.003265 0.000580 0.002104
9 O -2.862181 -5.151222 -1.763128 -0.003786 -0.000601 -0.002887
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 745.0 date: Thu Nov 12 21:33:39 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 724.8
Time prior to 1st pass: 724.8
Total DFT energy = -754.983724150026
One electron energy = -2792.208303637574
Coulomb energy = 1245.749030666667
Exchange-Corr. energy = -95.870075225114
Nuclear repulsion energy = 887.345624045995
Numeric. integr. density = 102.000015929152
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000025 -0.000031 -0.000043
2 C -1.492841 -0.043755 -0.027282 0.000004 -0.000017 0.000006
3 C -0.075117 2.228319 0.015851 -0.000004 0.000028 -0.000028
4 C 2.568783 2.334193 -0.064045 -0.000016 0.000008 0.000001
5 C 3.974566 0.094477 -0.099560 -0.000001 -0.000014 0.000028
6 C 2.684796 -2.220204 -0.100034 0.000020 -0.000055 0.000000
7 C 0.045429 -2.235521 -0.127707 -0.000343 -0.000007 -0.000219
8 N -1.072207 -4.812994 -0.278679 -0.000772 -0.001344 -0.000470
9 O -2.852181 -5.141222 -1.763128 0.000619 0.001213 0.000386
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 752.5 date: Thu Nov 12 21:33:47 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 732.3
Time prior to 1st pass: 732.3
Total DFT energy = -754.983724112089
One electron energy = -2791.836690198895
Coulomb energy = 1245.561597313901
Exchange-Corr. energy = -95.868663432677
Nuclear repulsion energy = 887.160032205582
Numeric. integr. density = 102.000015888928
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000029 0.000038 0.000026
2 C -1.492841 -0.043755 -0.027282 -0.000008 -0.000011 0.000024
3 C -0.075117 2.228319 0.015851 -0.000006 0.000017 -0.000028
4 C 2.568783 2.334193 -0.064045 0.000016 -0.000008 0.000000
5 C 3.974566 0.094477 -0.099560 0.000010 0.000012 0.000009
6 C 2.684796 -2.220204 -0.100034 -0.000013 0.000067 0.000020
7 C 0.045429 -2.235521 -0.127707 0.000349 0.000018 0.000178
8 N -1.072207 -4.812994 -0.278679 0.000762 0.001334 0.000487
9 O -2.852181 -5.161222 -1.763128 -0.000612 -0.001210 -0.000384
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 760.1 date: Thu Nov 12 21:33:54 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 739.6
Time prior to 1st pass: 739.6
Total DFT energy = -754.983716416846
One electron energy = -2792.262798777432
Coulomb energy = 1245.775642140760
Exchange-Corr. energy = -95.872155261857
Nuclear repulsion energy = 887.375595481683
Numeric. integr. density = 102.000015910522
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000010 -0.000013 -0.000004
2 C -1.492841 -0.043755 -0.027282 -0.000011 0.000023 0.000019
3 C -0.075117 2.228319 0.015851 -0.000014 0.000011 -0.000031
4 C 2.568783 2.334193 -0.064045 0.000002 -0.000002 0.000002
5 C 3.974566 0.094477 -0.099560 -0.000001 0.000014 0.000018
6 C 2.684796 -2.220204 -0.100034 0.000018 -0.000034 0.000031
7 C 0.045429 -2.235521 -0.127707 -0.000266 -0.000118 -0.000019
8 N -1.072207 -4.812994 -0.278679 -0.002172 -0.000421 -0.002425
9 O -2.852181 -5.151222 -1.753128 0.002991 0.000397 0.002781
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 767.7 date: Thu Nov 12 21:34:02 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 747.0
Time prior to 1st pass: 747.0
Total DFT energy = -754.983716657725
One electron energy = -2791.782759534607
Coulomb energy = 1245.535276738558
Exchange-Corr. energy = -95.866602145040
Nuclear repulsion energy = 887.130368283364
Numeric. integr. density = 102.000015894514
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000014 0.000020 -0.000012
2 C -1.492841 -0.043755 -0.027282 0.000007 -0.000050 0.000012
3 C -0.075117 2.228319 0.015851 0.000003 0.000034 -0.000025
4 C 2.568783 2.334193 -0.064045 -0.000001 0.000002 -0.000001
5 C 3.974566 0.094477 -0.099560 0.000010 -0.000017 0.000019
6 C 2.684796 -2.220204 -0.100034 -0.000011 0.000046 -0.000010
7 C 0.045429 -2.235521 -0.127707 0.000273 0.000129 -0.000019
8 N -1.072207 -4.812994 -0.278679 0.002083 0.000395 0.002395
9 O -2.852181 -5.151222 -1.773128 -0.002898 -0.000379 -0.002735
10 O -0.076535 -6.469460 1.042170 0.000000 0.000000 0.000000
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 775.3 date: Thu Nov 12 21:34:10 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 754.5
Time prior to 1st pass: 754.5
Total DFT energy = -754.983721506813
One electron energy = -2791.917378784359
Coulomb energy = 1245.602956164710
Exchange-Corr. energy = -95.867660773106
Nuclear repulsion energy = 887.198361885942
Numeric. integr. density = 102.000016757381
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000004 0.000007 -0.000007
2 C -1.492841 -0.043755 -0.027282 -0.000021 -0.000037 0.000022
3 C -0.075117 2.228319 0.015851 -0.000006 0.000001 -0.000026
4 C 2.568783 2.334193 -0.064045 0.000011 -0.000006 -0.000002
5 C 3.974566 0.094477 -0.099560 0.000025 -0.000001 0.000018
6 C 2.684796 -2.220204 -0.100034 -0.000066 -0.000026 0.000023
7 C 0.045429 -2.235521 -0.127707 0.000181 0.000030 -0.000052
8 N -1.072207 -4.812994 -0.278679 -0.001627 0.001037 -0.001043
9 O -2.852181 -5.151222 -1.763128 -0.000285 0.000458 -0.000590
10 O -0.066535 -6.469460 1.042170 0.001772 -0.001427 0.001655
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 782.9 date: Thu Nov 12 21:34:17 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 761.9
Time prior to 1st pass: 761.9
Total DFT energy = -754.983721413682
One electron energy = -2792.127729406488
Coulomb energy = 1245.707735311035
Exchange-Corr. energy = -95.871085614046
Nuclear repulsion energy = 887.307358295817
Numeric. integr. density = 102.000015064243
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000001 -0.000000 -0.000009
2 C -1.492841 -0.043755 -0.027282 0.000018 0.000009 0.000009
3 C -0.075117 2.228319 0.015851 -0.000005 0.000044 -0.000030
4 C 2.568783 2.334193 -0.064045 -0.000010 0.000006 0.000003
5 C 3.974566 0.094477 -0.099560 -0.000017 -0.000002 0.000019
6 C 2.684796 -2.220204 -0.100034 0.000072 0.000038 -0.000002
7 C 0.045429 -2.235521 -0.127707 -0.000174 -0.000017 0.000011
8 N -1.072207 -4.812994 -0.278679 0.001615 -0.001073 0.001074
9 O -2.852181 -5.151222 -1.763128 0.000297 -0.000456 0.000602
10 O -0.086535 -6.469460 1.042170 -0.001764 0.001452 -0.001684
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 790.5 date: Thu Nov 12 21:34:25 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 769.2
Time prior to 1st pass: 769.2
Total DFT energy = -754.983711431424
One electron energy = -2792.380219473685
Coulomb energy = 1245.834821210561
Exchange-Corr. energy = -95.872510660159
Nuclear repulsion energy = 887.434197491858
Numeric. integr. density = 102.000015952798
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000006 -0.000001 -0.000000
2 C -1.492841 -0.043755 -0.027282 -0.000076 -0.000030 0.000025
3 C -0.075117 2.228319 0.015851 -0.000016 -0.000004 -0.000041
4 C 2.568783 2.334193 -0.064045 0.000010 -0.000000 0.000001
5 C 3.974566 0.094477 -0.099560 0.000022 -0.000010 0.000011
6 C 2.684796 -2.220204 -0.100034 0.000023 -0.000036 0.000036
7 C 0.045429 -2.235521 -0.127707 0.000148 -0.000524 0.000261
8 N -1.072207 -4.812994 -0.278679 0.001173 -0.003477 0.001807
9 O -2.852181 -5.151222 -1.763128 0.000229 0.000303 0.000202
10 O -0.076535 -6.459460 1.042170 -0.001466 0.003801 -0.002314
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 798.1 date: Thu Nov 12 21:34:32 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 776.7
Time prior to 1st pass: 776.7
Total DFT energy = -754.983711741709
One electron energy = -2791.666177257921
Coulomb energy = 1245.476549314666
Exchange-Corr. energy = -95.866257284200
Nuclear repulsion energy = 887.072173485746
Numeric. integr. density = 102.000015857370
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000010 0.000008 -0.000016
2 C -1.492841 -0.043755 -0.027282 0.000071 0.000002 0.000005
3 C -0.075117 2.228319 0.015851 0.000004 0.000048 -0.000015
4 C 2.568783 2.334193 -0.064045 -0.000009 0.000000 -0.000001
5 C 3.974566 0.094477 -0.099560 -0.000013 0.000007 0.000026
6 C 2.684796 -2.220204 -0.100034 -0.000016 0.000048 -0.000015
7 C 0.045429 -2.235521 -0.127707 -0.000137 0.000527 -0.000296
8 N -1.072207 -4.812994 -0.278679 -0.001137 0.003390 -0.001722
9 O -2.852181 -5.151222 -1.763128 -0.000218 -0.000293 -0.000199
10 O -0.076535 -6.479460 1.042170 0.001424 -0.003721 0.002235
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 805.7 date: Thu Nov 12 21:34:40 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 784.1
Time prior to 1st pass: 784.1
Total DFT energy = -754.983718822779
One electron energy = -2791.823331086799
Coulomb energy = 1245.555238936368
Exchange-Corr. energy = -95.866944322030
Nuclear repulsion energy = 887.151317649682
Numeric. integr. density = 102.000015900686
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000013 -0.000000 -0.000003
2 C -1.492841 -0.043755 -0.027282 0.000030 -0.000006 0.000033
3 C -0.075117 2.228319 0.015851 -0.000020 0.000017 -0.000035
4 C 2.568783 2.334193 -0.064045 0.000004 -0.000003 0.000001
5 C 3.974566 0.094477 -0.099560 -0.000001 0.000008 0.000012
6 C 2.684796 -2.220204 -0.100034 -0.000036 -0.000012 0.000013
7 C 0.045429 -2.235521 -0.127707 -0.000065 0.000253 0.000055
8 N -1.072207 -4.812994 -0.278679 -0.001058 0.001633 -0.002026
9 O -2.852181 -5.151222 -1.763128 -0.000532 0.000359 -0.000350
10 O -0.076535 -6.469460 1.052170 0.001653 -0.002239 0.002299
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 813.3 date: Thu Nov 12 21:34:47 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 791.6
Time prior to 1st pass: 791.6
Total DFT energy = -754.983718707265
One electron energy = -2792.221977326053
Coulomb energy = 1245.755543768462
Exchange-Corr. energy = -95.871806271420
Nuclear repulsion energy = 887.354521121745
Numeric. integr. density = 102.000015905711
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000009 0.000007 -0.000014
2 C -1.492841 -0.043755 -0.027282 -0.000035 -0.000021 -0.000002
3 C -0.075117 2.228319 0.015851 0.000009 0.000027 -0.000021
4 C 2.568783 2.334193 -0.064045 -0.000003 0.000003 -0.000001
5 C 3.974566 0.094477 -0.099560 0.000010 -0.000011 0.000025
6 C 2.684796 -2.220204 -0.100034 0.000043 0.000025 0.000007
7 C 0.045429 -2.235521 -0.127707 0.000074 -0.000243 -0.000097
8 N -1.072207 -4.812994 -0.278679 0.001074 -0.001697 0.002061
9 O -2.852181 -5.151222 -1.763128 0.000550 -0.000357 0.000356
10 O -0.076535 -6.469460 1.032170 -0.001681 0.002294 -0.002324
11 O 6.547687 0.026440 -0.134251 0.000000 0.000000 0.000000
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 821.3 date: Thu Nov 12 21:34:56 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 798.9
Time prior to 1st pass: 798.9
Total DFT energy = -754.983706465263
One electron energy = -2791.674504928437
Coulomb energy = 1245.476345847605
Exchange-Corr. energy = -95.867266483341
Nuclear repulsion energy = 887.081719098910
Numeric. integr. density = 102.000015948065
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000019 0.000021 0.000004
2 C -1.492841 -0.043755 -0.027282 -0.000019 -0.000018 0.000007
3 C -0.075117 2.228319 0.015851 0.000044 0.000070 -0.000039
4 C 2.568783 2.334193 -0.064045 -0.000409 0.000042 0.000009
5 C 3.974566 0.094477 -0.099560 -0.003182 0.000339 0.000058
6 C 2.684796 -2.220204 -0.100034 -0.000381 -0.000130 0.000014
7 C 0.045429 -2.235521 -0.127707 0.000045 -0.000001 -0.000012
8 N -1.072207 -4.812994 -0.278679 -0.000020 0.000057 -0.000014
9 O -2.852181 -5.151222 -1.763128 0.000011 -0.000015 0.000011
10 O -0.076535 -6.469460 1.042170 0.000009 -0.000030 0.000008
11 O 6.557687 0.026440 -0.134251 0.004718 0.001249 -0.000053
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 828.0 date: Thu Nov 12 21:35:02 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 805.4
Time prior to 1st pass: 805.4
Total DFT energy = -754.983705892015
One electron energy = -2792.372562818504
Coulomb energy = 1245.835395251516
Exchange-Corr. energy = -95.871520565670
Nuclear repulsion energy = 887.424982240643
Numeric. integr. density = 102.000015956322
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000016 -0.000008 -0.000017
2 C -1.492841 -0.043755 -0.027282 0.000015 -0.000009 0.000023
3 C -0.075117 2.228319 0.015851 -0.000051 -0.000019 -0.000019
4 C 2.568783 2.334193 -0.064045 0.000416 -0.000049 -0.000009
5 C 3.974566 0.094477 -0.099560 0.003315 -0.000349 -0.000023
6 C 2.684796 -2.220204 -0.100034 0.000395 0.000144 0.000006
7 C 0.045429 -2.235521 -0.127707 -0.000039 0.000017 -0.000036
8 N -1.072207 -4.812994 -0.278679 0.000067 -0.000103 0.000087
9 O -2.852181 -5.151222 -1.763128 -0.000031 0.000020 -0.000033
10 O -0.076535 -6.469460 1.042170 -0.000019 0.000058 -0.000036
11 O 6.537687 0.026440 -0.134251 -0.004879 -0.001233 0.000051
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 834.7 date: Thu Nov 12 21:35:09 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 811.9
Time prior to 1st pass: 811.9
Total DFT energy = -754.983703700495
One electron energy = -2792.061311275325
Coulomb energy = 1245.674385052906
Exchange-Corr. energy = -95.871525688785
Nuclear repulsion energy = 887.274748210710
Numeric. integr. density = 102.000015266920
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000010 0.000014 -0.000005
2 C -1.492841 -0.043755 -0.027282 0.000009 0.000056 0.000017
3 C -0.075117 2.228319 0.015851 -0.000054 -0.000054 -0.000027
4 C 2.568783 2.334193 -0.064045 0.000388 0.000027 -0.000008
5 C 3.974566 0.094477 -0.099560 -0.000213 -0.000991 0.000016
6 C 2.684796 -2.220204 -0.100034 -0.000483 0.000009 0.000014
7 C 0.045429 -2.235521 -0.127707 0.000029 -0.000053 -0.000022
8 N -1.072207 -4.812994 -0.278679 0.000026 -0.000016 0.000053
9 O -2.852181 -5.151222 -1.763128 -0.000025 -0.000006 -0.000026
10 O -0.076535 -6.469460 1.042170 -0.000008 0.000010 -0.000017
11 O 6.547687 0.036440 -0.134251 0.001294 0.005288 0.000014
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 842.3 date: Thu Nov 12 21:35:16 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 819.4
Time prior to 1st pass: 819.4
Total DFT energy = -754.983704457137
One electron energy = -2791.984131628600
Coulomb energy = 1245.636547934278
Exchange-Corr. energy = -95.867229654716
Nuclear repulsion energy = 887.231108891900
Numeric. integr. density = 102.000016636128
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000015 -0.000007 -0.000011
2 C -1.492841 -0.043755 -0.027282 -0.000014 -0.000084 0.000013
3 C -0.075117 2.228319 0.015851 0.000043 0.000099 -0.000030
4 C 2.568783 2.334193 -0.064045 -0.000384 -0.000028 0.000009
5 C 3.974566 0.094477 -0.099560 0.000211 0.000985 0.000021
6 C 2.684796 -2.220204 -0.100034 0.000490 0.000003 0.000006
7 C 0.045429 -2.235521 -0.127707 -0.000017 0.000064 -0.000019
8 N -1.072207 -4.812994 -0.278679 -0.000036 -0.000002 -0.000035
9 O -2.852181 -5.151222 -1.763128 0.000033 0.000013 0.000028
10 O -0.076535 -6.469460 1.042170 0.000016 -0.000007 0.000012
11 O 6.547687 0.016440 -0.134251 -0.001231 -0.005139 -0.000018
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 849.9 date: Thu Nov 12 21:35:24 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 826.9
Time prior to 1st pass: 826.9
Total DFT energy = -754.983728898707
One electron energy = -2792.026970682577
Coulomb energy = 1245.657570207449
Exchange-Corr. energy = -95.869398823595
Nuclear repulsion energy = 887.255070400016
Numeric. integr. density = 102.000015966061
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000003 -0.000010 -0.000020
2 C -1.492841 -0.043755 -0.027282 -0.000002 -0.000012 0.000003
3 C -0.075117 2.228319 0.015851 -0.000012 0.000009 0.000046
4 C 2.568783 2.334193 -0.064045 0.000010 0.000003 0.000080
5 C 3.974566 0.094477 -0.099560 0.000036 0.000002 -0.000368
6 C 2.684796 -2.220204 -0.100034 0.000005 0.000013 0.000063
7 C 0.045429 -2.235521 -0.127707 0.000014 -0.000007 0.000032
8 N -1.072207 -4.812994 -0.278679 -0.000139 0.000056 -0.000120
9 O -2.852181 -5.151222 -1.763128 0.000072 0.000009 0.000060
10 O -0.076535 -6.469460 1.042170 0.000053 -0.000057 0.000056
11 O 6.547687 0.026440 -0.124251 -0.000052 0.000008 0.000270
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 855.6 date: Thu Nov 12 21:35:30 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 832.5
Time prior to 1st pass: 832.5
Total DFT energy = -754.983728933981
One electron energy = -2792.017603178821
Coulomb energy = 1245.652964248092
Exchange-Corr. energy = -95.869391128150
Nuclear repulsion energy = 887.250301124898
Numeric. integr. density = 102.000015842730
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000001 0.000012 0.000003
2 C -1.492841 -0.043755 -0.027282 -0.000001 -0.000010 0.000027
3 C -0.075117 2.228319 0.015851 0.000012 0.000028 -0.000101
4 C 2.568783 2.334193 -0.064045 -0.000014 -0.000006 -0.000080
5 C 3.974566 0.094477 -0.099560 -0.000067 0.000010 0.000405
6 C 2.684796 -2.220204 -0.100034 0.000008 0.000003 -0.000042
7 C 0.045429 -2.235521 -0.127707 -0.000006 0.000020 -0.000068
8 N -1.072207 -4.812994 -0.278679 0.000088 -0.000050 0.000095
9 O -2.852181 -5.151222 -1.763128 -0.000046 -0.000002 -0.000041
10 O -0.076535 -6.469460 1.042170 -0.000027 0.000038 -0.000040
11 O 6.547687 0.026440 -0.144251 0.000062 -0.000025 -0.000272
12 N -1.331536 4.741102 0.138660 0.000000 0.000000 0.000000
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 861.3 date: Thu Nov 12 21:35:36 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 838.0
Time prior to 1st pass: 838.0
Total DFT energy = -754.983691838755
One electron energy = -2792.042397690620
Coulomb energy = 1245.664709554496
Exchange-Corr. energy = -95.868765565153
Nuclear repulsion energy = 887.262761862522
Numeric. integr. density = 102.000014965543
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000023 0.000049 -0.000005
2 C -1.492841 -0.043755 -0.027282 0.000242 -0.000049 -0.000011
3 C -0.075117 2.228319 0.015851 -0.000943 -0.000002 -0.000066
4 C 2.568783 2.334193 -0.064045 -0.000235 0.000360 0.000030
5 C 3.974566 0.094477 -0.099560 -0.000063 -0.000060 0.000026
6 C 2.684796 -2.220204 -0.100034 -0.000004 -0.000001 0.000008
7 C 0.045429 -2.235521 -0.127707 0.000005 -0.000064 -0.000007
8 N -1.072207 -4.812994 -0.278679 0.000011 0.000026 -0.000007
9 O -2.852181 -5.151222 -1.763128 -0.000011 -0.000001 0.000006
10 O -0.076535 -6.469460 1.042170 0.000004 -0.000031 0.000011
11 O 6.547687 0.026440 -0.134251 -0.000008 0.000017 -0.000002
12 N -1.321536 4.741102 0.138660 0.007667 0.000935 -0.002083
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 869.9 date: Thu Nov 12 21:35:44 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 846.5
Time prior to 1st pass: 846.5
Total DFT energy = -754.983691390757
One electron energy = -2792.004190655079
Coulomb energy = 1245.646750312487
Exchange-Corr. energy = -95.870036254536
Nuclear repulsion energy = 887.243785206370
Numeric. integr. density = 102.000016852292
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000018 -0.000041 -0.000012
2 C -1.492841 -0.043755 -0.027282 -0.000246 0.000023 0.000041
3 C -0.075117 2.228319 0.015851 0.000925 0.000056 0.000012
4 C 2.568783 2.334193 -0.064045 0.000231 -0.000356 -0.000029
5 C 3.974566 0.094477 -0.099560 0.000072 0.000058 0.000011
6 C 2.684796 -2.220204 -0.100034 0.000011 0.000013 0.000013
7 C 0.045429 -2.235521 -0.127707 0.000004 0.000074 -0.000034
8 N -1.072207 -4.812994 -0.278679 -0.000027 -0.000042 0.000018
9 O -2.852181 -5.151222 -1.763128 0.000022 0.000008 -0.000001
10 O -0.076535 -6.469460 1.042170 0.000007 0.000032 -0.000013
11 O 6.547687 0.026440 -0.134251 -0.000000 -0.000012 -0.000003
12 N -1.341536 4.741102 0.138660 -0.007825 -0.000926 0.002171
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 878.5 date: Thu Nov 12 21:35:53 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 854.9
Time prior to 1st pass: 854.9
Total DFT energy = -754.983699256978
One electron energy = -2791.934770021307
Coulomb energy = 1245.613253912384
Exchange-Corr. energy = -95.870595747550
Nuclear repulsion energy = 887.208412599495
Numeric. integr. density = 102.000016312459
Total iterative time = 5.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000033 -0.000012 -0.000011
2 C -1.492841 -0.043755 -0.027282 0.000027 -0.000345 0.000022
3 C -0.075117 2.228319 0.015851 0.000001 -0.000896 -0.000032
4 C 2.568783 2.334193 -0.064045 0.000305 -0.000045 -0.000020
5 C 3.974566 0.094477 -0.099560 0.000009 0.000082 0.000012
6 C 2.684796 -2.220204 -0.100034 -0.000034 -0.000014 0.000009
7 C 0.045429 -2.235521 -0.127707 -0.000031 -0.000017 -0.000032
8 N -1.072207 -4.812994 -0.278679 -0.000044 -0.000031 -0.000017
9 O -2.852181 -5.151222 -1.763128 0.000032 0.000020 0.000020
10 O -0.076535 -6.469460 1.042170 0.000018 0.000009 0.000006
11 O 6.547687 0.026440 -0.134251 -0.000069 -0.000002 -0.000002
12 N -1.331536 4.751102 0.138660 0.000984 0.006248 -0.000874
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 887.1 date: Thu Nov 12 21:36:01 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 863.2
Time prior to 1st pass: 863.2
Total DFT energy = -754.983698968700
One electron energy = -2792.111564130061
Coulomb energy = 1245.698125061568
Exchange-Corr. energy = -95.868186064822
Nuclear repulsion energy = 887.297926164616
Numeric. integr. density = 102.000015466468
Total iterative time = 5.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000038 0.000019 -0.000005
2 C -1.492841 -0.043755 -0.027282 -0.000033 0.000326 0.000008
3 C -0.075117 2.228319 0.015851 -0.000031 0.000986 -0.000023
4 C 2.568783 2.334193 -0.064045 -0.000307 0.000047 0.000021
5 C 3.974566 0.094477 -0.099560 -0.000001 -0.000085 0.000025
6 C 2.684796 -2.220204 -0.100034 0.000042 0.000027 0.000011
7 C 0.045429 -2.235521 -0.127707 0.000040 0.000029 -0.000008
8 N -1.072207 -4.812994 -0.278679 0.000027 0.000017 0.000027
9 O -2.852181 -5.151222 -1.763128 -0.000021 -0.000013 -0.000015
10 O -0.076535 -6.469460 1.042170 -0.000006 -0.000009 -0.000007
11 O 6.547687 0.026440 -0.134251 0.000061 0.000008 -0.000003
12 N -1.331536 4.731102 0.138660 -0.000882 -0.006234 0.000849
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 895.7 date: Thu Nov 12 21:36:10 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 871.6
Time prior to 1st pass: 871.6
Total DFT energy = -754.983715158548
One electron energy = -2792.018351492753
Coulomb energy = 1245.652672678599
Exchange-Corr. energy = -95.869539861337
Nuclear repulsion energy = 887.251503516944
Numeric. integr. density = 102.000016196408
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000003 -0.000014 -0.000066
2 C -1.492841 -0.043755 -0.027282 -0.000020 -0.000047 0.000003
3 C -0.075117 2.228319 0.015851 -0.000053 0.000003 -0.000733
4 C 2.568783 2.334193 -0.064045 -0.000020 0.000018 -0.000006
5 C 3.974566 0.094477 -0.099560 0.000008 -0.000005 0.000090
6 C 2.684796 -2.220204 -0.100034 0.000010 0.000018 -0.000007
7 C 0.045429 -2.235521 -0.127707 -0.000008 0.000008 0.000051
8 N -1.072207 -4.812994 -0.278679 -0.000038 0.000007 -0.000008
9 O -2.852181 -5.151222 -1.763128 0.000026 0.000002 0.000013
10 O -0.076535 -6.469460 1.042170 0.000014 -0.000016 0.000007
11 O 6.547687 0.026440 -0.134251 0.000000 0.000005 0.000003
12 N -1.331536 4.741102 0.148660 -0.002143 -0.000872 0.003016
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 903.4 date: Thu Nov 12 21:36:18 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 879.1
Time prior to 1st pass: 879.1
Total DFT energy = -754.983715430401
One electron energy = -2792.025567533338
Coulomb energy = 1245.657483600290
Exchange-Corr. energy = -95.869172098895
Nuclear repulsion energy = 887.253540601543
Numeric. integr. density = 102.000015609574
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000002 0.000021 0.000050
2 C -1.492841 -0.043755 -0.027282 0.000016 0.000020 0.000028
3 C -0.075117 2.228319 0.015851 0.000042 0.000042 0.000677
4 C 2.568783 2.334193 -0.064045 0.000021 -0.000018 0.000006
5 C 3.974566 0.094477 -0.099560 0.000001 0.000003 -0.000054
6 C 2.684796 -2.220204 -0.100034 -0.000003 -0.000005 0.000027
7 C 0.045429 -2.235521 -0.127707 0.000017 0.000002 -0.000091
8 N -1.072207 -4.812994 -0.278679 0.000022 -0.000022 0.000019
9 O -2.852181 -5.151222 -1.763128 -0.000015 0.000005 -0.000008
10 O -0.076535 -6.469460 1.042170 -0.000002 0.000016 -0.000009
11 O 6.547687 0.026440 -0.134251 -0.000009 0.000000 -0.000008
12 N -1.331536 4.741102 0.128660 0.002123 0.000845 -0.002985
13 O -3.513289 4.854960 0.981479 0.000000 0.000000 0.000000
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 911.1 date: Thu Nov 12 21:36:25 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 886.6
Time prior to 1st pass: 886.6
Total DFT energy = -754.983701897013
One electron energy = -2792.369806458655
Coulomb energy = 1245.828999405778
Exchange-Corr. energy = -95.873372185606
Nuclear repulsion energy = 887.430477341470
Numeric. integr. density = 102.000015438110
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000004 -0.000060 -0.000014
2 C -1.492841 -0.043755 -0.027282 -0.000077 -0.000047 0.000026
3 C -0.075117 2.228319 0.015851 -0.000429 0.000292 0.000171
4 C 2.568783 2.334193 -0.064045 0.000037 0.000039 -0.000003
5 C 3.974566 0.094477 -0.099560 -0.000000 0.000041 0.000006
6 C 2.684796 -2.220204 -0.100034 -0.000007 -0.000004 0.000010
7 C 0.045429 -2.235521 -0.127707 -0.000003 0.000013 -0.000027
8 N -1.072207 -4.812994 -0.278679 -0.000066 -0.000005 -0.000043
9 O -2.852181 -5.151222 -1.763128 0.000041 0.000009 0.000023
10 O -0.076535 -6.469460 1.042170 0.000026 -0.000010 0.000019
11 O 6.547687 0.026440 -0.134251 -0.000009 0.000003 -0.000003
12 N -1.331536 4.741102 0.138660 -0.004688 0.000294 0.001536
13 O -3.503289 4.854960 0.981479 0.005708 -0.000191 -0.002110
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 918.7 date: Thu Nov 12 21:36:33 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 893.9
Time prior to 1st pass: 893.9
Total DFT energy = -754.983702798407
One electron energy = -2791.677267570999
Coulomb energy = 1245.482682452286
Exchange-Corr. energy = -95.865420152127
Nuclear repulsion energy = 887.076302472433
Numeric. integr. density = 102.000016339653
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000009 0.000067 -0.000003
2 C -1.492841 -0.043755 -0.027282 0.000072 0.000019 0.000004
3 C -0.075117 2.228319 0.015851 0.000411 -0.000245 -0.000224
4 C 2.568783 2.334193 -0.064045 -0.000036 -0.000039 0.000004
5 C 3.974566 0.094477 -0.099560 0.000009 -0.000044 0.000031
6 C 2.684796 -2.220204 -0.100034 0.000014 0.000017 0.000010
7 C 0.045429 -2.235521 -0.127707 0.000013 -0.000003 -0.000013
8 N -1.072207 -4.812994 -0.278679 0.000048 -0.000009 0.000052
9 O -2.852181 -5.151222 -1.763128 -0.000029 -0.000002 -0.000017
10 O -0.076535 -6.469460 1.042170 -0.000014 0.000010 -0.000021
11 O 6.547687 0.026440 -0.134251 0.000001 0.000002 -0.000001
12 N -1.331536 4.741102 0.138660 0.004494 -0.000321 -0.001423
13 O -3.523289 4.854960 0.981479 -0.005504 0.000176 0.002011
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 926.3 date: Thu Nov 12 21:36:40 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 901.4
Time prior to 1st pass: 901.4
Total DFT energy = -754.983724245763
One electron energy = -2791.860725827267
Coulomb energy = 1245.573810293084
Exchange-Corr. energy = -95.869031233467
Nuclear repulsion energy = 887.172222521887
Numeric. integr. density = 102.000016149077
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000020 -0.000092 -0.000010
2 C -1.492841 -0.043755 -0.027282 -0.000019 -0.000016 0.000014
3 C -0.075117 2.228319 0.015851 0.000352 0.000064 -0.000130
4 C 2.568783 2.334193 -0.064045 -0.000000 -0.000067 -0.000007
5 C 3.974566 0.094477 -0.099560 0.000018 -0.000003 0.000021
6 C 2.684796 -2.220204 -0.100034 0.000010 0.000013 0.000010
7 C 0.045429 -2.235521 -0.127707 0.000012 0.000009 -0.000021
8 N -1.072207 -4.812994 -0.278679 -0.000012 0.000005 -0.000002
9 O -2.852181 -5.151222 -1.763128 0.000009 -0.000002 0.000003
10 O -0.076535 -6.469460 1.042170 0.000008 -0.000007 0.000003
11 O 6.547687 0.026440 -0.134251 0.000006 -0.000003 -0.000001
12 N -1.331536 4.741102 0.138660 0.000490 -0.001239 -0.000109
13 O -3.513289 4.864960 0.981479 -0.000186 0.001208 -0.000006
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 933.9 date: Thu Nov 12 21:36:48 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 908.9
Time prior to 1st pass: 908.9
Total DFT energy = -754.983724111515
One electron energy = -2792.184206812419
Coulomb energy = 1245.736748507321
Exchange-Corr. energy = -95.869708990698
Nuclear repulsion energy = 887.333443184281
Numeric. integr. density = 102.000015642233
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000016 0.000101 -0.000006
2 C -1.492841 -0.043755 -0.027282 0.000015 -0.000012 0.000016
3 C -0.075117 2.228319 0.015851 -0.000365 -0.000020 0.000074
4 C 2.568783 2.334193 -0.064045 0.000001 0.000067 0.000008
5 C 3.974566 0.094477 -0.099560 -0.000009 0.000001 0.000016
6 C 2.684796 -2.220204 -0.100034 -0.000003 -0.000000 0.000010
7 C 0.045429 -2.235521 -0.127707 -0.000003 0.000002 -0.000020
8 N -1.072207 -4.812994 -0.278679 -0.000003 -0.000020 0.000014
9 O -2.852181 -5.151222 -1.763128 0.000002 0.000009 0.000001
10 O -0.076535 -6.469460 1.042170 0.000003 0.000008 -0.000005
11 O 6.547687 0.026440 -0.134251 -0.000015 0.000008 -0.000004
12 N -1.331536 4.741102 0.138660 -0.000486 0.001198 0.000132
13 O -3.513289 4.844960 0.981479 0.000181 -0.001212 0.000003
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 941.5 date: Thu Nov 12 21:36:56 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 916.4
Time prior to 1st pass: 916.4
Total DFT energy = -754.983725045177
One electron energy = -2791.883502718111
Coulomb energy = 1245.585577429767
Exchange-Corr. energy = -95.867757097643
Nuclear repulsion energy = 887.181957340810
Numeric. integr. density = 102.000015900223
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000009 -0.000003 -0.000017
2 C -1.492841 -0.043755 -0.027282 0.000002 0.000019 0.000014
3 C -0.075117 2.228319 0.015851 0.000194 -0.000040 0.000081
4 C 2.568783 2.334193 -0.064045 -0.000008 -0.000030 0.000021
5 C 3.974566 0.094477 -0.099560 0.000009 0.000006 0.000013
6 C 2.684796 -2.220204 -0.100034 0.000004 0.000005 0.000013
7 C 0.045429 -2.235521 -0.127707 0.000012 -0.000004 -0.000028
8 N -1.072207 -4.812994 -0.278679 0.000009 -0.000014 0.000020
9 O -2.852181 -5.151222 -1.763128 -0.000006 0.000003 -0.000006
10 O -0.076535 -6.469460 1.042170 0.000001 0.000005 -0.000005
11 O 6.547687 0.026440 -0.134251 -0.000006 0.000001 -0.000005
12 N -1.331536 4.741102 0.138660 0.001445 -0.000100 -0.001222
13 O -3.513289 4.854960 0.991479 -0.002048 -0.000005 0.001061
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 949.1 date: Thu Nov 12 21:37:03 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 923.7
Time prior to 1st pass: 923.7
Total DFT energy = -754.983725006478
One electron energy = -2792.161191678023
Coulomb energy = 1245.724919534075
Exchange-Corr. energy = -95.870979959300
Nuclear repulsion energy = 887.323527096770
Numeric. integr. density = 102.000015904918
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000004 0.000011 0.000000
2 C -1.492841 -0.043755 -0.027282 -0.000006 -0.000046 0.000016
3 C -0.075117 2.228319 0.015851 -0.000204 0.000085 -0.000139
4 C 2.568783 2.334193 -0.064045 0.000009 0.000030 -0.000020
5 C 3.974566 0.094477 -0.099560 -0.000000 -0.000008 0.000024
6 C 2.684796 -2.220204 -0.100034 0.000003 0.000007 0.000007
7 C 0.045429 -2.235521 -0.127707 -0.000002 0.000014 -0.000012
8 N -1.072207 -4.812994 -0.278679 -0.000024 -0.000001 -0.000009
9 O -2.852181 -5.151222 -1.763128 0.000017 0.000003 0.000011
10 O -0.076535 -6.469460 1.042170 0.000010 -0.000004 0.000003
11 O 6.547687 0.026440 -0.134251 -0.000003 0.000005 0.000000
12 N -1.331536 4.741102 0.138660 -0.001470 0.000063 0.001246
13 O -3.513289 4.854960 0.971479 0.002071 0.000002 -0.001057
14 O -0.088492 6.591122 -0.594395 0.000000 0.000000 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 956.7 date: Thu Nov 12 21:37:11 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 931.2
Time prior to 1st pass: 931.2
Total DFT energy = -754.983717284795
One electron energy = -2791.890733727639
Coulomb energy = 1245.589542453008
Exchange-Corr. energy = -95.867281014778
Nuclear repulsion energy = 887.184755004614
Numeric. integr. density = 102.000015104810
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000012 -0.000007 -0.000007
2 C -1.492841 -0.043755 -0.027282 -0.000014 0.000017 0.000017
3 C -0.075117 2.228319 0.015851 0.000143 -0.000042 -0.000010
4 C 2.568783 2.334193 -0.064045 -0.000105 0.000069 -0.000010
5 C 3.974566 0.094477 -0.099560 0.000025 -0.000004 0.000022
6 C 2.684796 -2.220204 -0.100034 0.000009 0.000020 0.000012
7 C 0.045429 -2.235521 -0.127707 0.000002 0.000023 -0.000020
8 N -1.072207 -4.812994 -0.278679 -0.000039 -0.000006 -0.000020
9 O -2.852181 -5.151222 -1.763128 0.000024 0.000005 0.000013
10 O -0.076535 -6.469460 1.042170 0.000016 -0.000006 0.000009
11 O 6.547687 0.026440 -0.134251 0.000006 0.000008 -0.000004
12 N -1.331536 4.741102 0.138660 -0.002064 -0.001466 0.000706
13 O -3.513289 4.854960 0.981479 -0.000605 -0.000657 0.000430
14 O -0.078492 6.591122 -0.594395 0.002572 0.002016 -0.001125
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 964.4 date: Thu Nov 12 21:37:19 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 938.6
Time prior to 1st pass: 938.6
Total DFT energy = -754.983717492915
One electron energy = -2792.154735365316
Coulomb energy = 1245.721329162220
Exchange-Corr. energy = -95.871473940376
Nuclear repulsion energy = 887.321162650557
Numeric. integr. density = 102.000016704876
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000007 0.000014 -0.000009
2 C -1.492841 -0.043755 -0.027282 0.000010 -0.000044 0.000013
3 C -0.075117 2.228319 0.015851 -0.000156 0.000084 -0.000046
4 C 2.568783 2.334193 -0.064045 0.000105 -0.000068 0.000011
5 C 3.974566 0.094477 -0.099560 -0.000017 0.000001 0.000015
6 C 2.684796 -2.220204 -0.100034 -0.000002 -0.000008 0.000009
7 C 0.045429 -2.235521 -0.127707 0.000007 -0.000012 -0.000020
8 N -1.072207 -4.812994 -0.278679 0.000023 -0.000009 0.000031
9 O -2.852181 -5.151222 -1.763128 -0.000013 0.000002 -0.000008
10 O -0.076535 -6.469460 1.042170 -0.000004 0.000007 -0.000011
11 O 6.547687 0.026440 -0.134251 -0.000015 -0.000002 -0.000001
12 N -1.331536 4.741102 0.138660 0.002077 0.001475 -0.000698
13 O -3.513289 4.854960 0.981479 0.000616 0.000663 -0.000442
14 O -0.098492 6.591122 -0.594395 -0.002595 -0.002059 0.001150
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 972.0 date: Thu Nov 12 21:37:26 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 946.1
Time prior to 1st pass: 946.1
Total DFT energy = -754.983708829955
One electron energy = -2791.639466386833
Coulomb energy = 1245.462765036003
Exchange-Corr. energy = -95.865909228383
Nuclear repulsion energy = 887.058901749259
Numeric. integr. density = 102.000015825470
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000016 0.000003 -0.000005
2 C -1.492841 -0.043755 -0.027282 0.000086 -0.000022 0.000018
3 C -0.075117 2.228319 0.015851 -0.000181 -0.000597 0.000130
4 C 2.568783 2.334193 -0.064045 -0.000024 -0.000036 0.000016
5 C 3.974566 0.094477 -0.099560 -0.000010 -0.000029 0.000017
6 C 2.684796 -2.220204 -0.100034 -0.000005 0.000009 0.000010
7 C 0.045429 -2.235521 -0.127707 0.000013 -0.000020 -0.000026
8 N -1.072207 -4.812994 -0.278679 -0.000013 0.000019 -0.000021
9 O -2.852181 -5.151222 -1.763128 0.000015 -0.000003 0.000013
10 O -0.076535 -6.469460 1.042170 0.000008 -0.000020 0.000010
11 O 6.547687 0.026440 -0.134251 0.000015 0.000004 -0.000003
12 N -1.331536 4.741102 0.138660 -0.001546 -0.003745 0.001014
13 O -3.513289 4.854960 0.981479 -0.000381 0.000173 0.000170
14 O -0.088492 6.601122 -0.594395 0.002004 0.004301 -0.001353
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 979.6 date: Thu Nov 12 21:37:34 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 953.5
Time prior to 1st pass: 953.5
Total DFT energy = -754.983708509993
One electron energy = -2792.407311865486
Coulomb energy = 1245.848814001969
Exchange-Corr. energy = -95.872871026924
Nuclear repulsion energy = 887.447660380448
Numeric. integr. density = 102.000015963249
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000012 0.000004 -0.000011
2 C -1.492841 -0.043755 -0.027282 -0.000092 -0.000004 0.000013
3 C -0.075117 2.228319 0.015851 0.000174 0.000653 -0.000190
4 C 2.568783 2.334193 -0.064045 0.000024 0.000036 -0.000015
5 C 3.974566 0.094477 -0.099560 0.000018 0.000027 0.000020
6 C 2.684796 -2.220204 -0.100034 0.000012 0.000003 0.000010
7 C 0.045429 -2.235521 -0.127707 -0.000004 0.000030 -0.000015
8 N -1.072207 -4.812994 -0.278679 -0.000002 -0.000034 0.000033
9 O -2.852181 -5.151222 -1.763128 -0.000004 0.000010 -0.000009
10 O -0.076535 -6.469460 1.042170 0.000004 0.000020 -0.000012
11 O 6.547687 0.026440 -0.134251 -0.000023 0.000001 -0.000002
12 N -1.331536 4.741102 0.138660 0.001620 0.003811 -0.001036
13 O -3.513289 4.854960 0.981479 0.000385 -0.000181 -0.000176
14 O -0.088492 6.581122 -0.594395 -0.002085 -0.004401 0.001404
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 987.2 date: Thu Nov 12 21:37:41 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 961.0
Time prior to 1st pass: 961.0
Total DFT energy = -754.983725963321
One electron energy = -2792.131530977509
Coulomb energy = 1245.710471618923
Exchange-Corr. energy = -95.870722696489
Nuclear repulsion energy = 887.308056091754
Numeric. integr. density = 102.000015976761
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000004 0.000012 0.000011
2 C -1.492841 -0.043755 -0.027282 -0.000018 -0.000016 0.000039
3 C -0.075117 2.228319 0.015851 0.000030 0.000163 0.000116
4 C 2.568783 2.334193 -0.064045 0.000028 -0.000013 0.000015
5 C 3.974566 0.094477 -0.099560 0.000008 0.000008 0.000012
6 C 2.684796 -2.220204 -0.100034 0.000001 0.000002 0.000012
7 C 0.045429 -2.235521 -0.127707 0.000013 0.000004 -0.000032
8 N -1.072207 -4.812994 -0.278679 0.000004 -0.000013 0.000014
9 O -2.852181 -5.151222 -1.763128 -0.000004 0.000004 -0.000003
10 O -0.076535 -6.469460 1.042170 0.000003 0.000008 -0.000006
11 O 6.547687 0.026440 -0.134251 -0.000010 0.000001 -0.000001
12 N -1.331536 4.741102 0.138660 0.000702 0.000964 -0.001076
13 O -3.513289 4.854960 0.981479 0.000394 0.000254 0.000046
14 O -0.088492 6.591122 -0.584395 -0.001138 -0.001370 0.000870
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 994.8 date: Thu Nov 12 21:37:49 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 968.4
Time prior to 1st pass: 968.4
Total DFT energy = -754.983725902393
One electron energy = -2791.913084104467
Coulomb energy = 1245.599975812790
Exchange-Corr. energy = -95.868011672004
Nuclear repulsion energy = 887.197394061288
Numeric. integr. density = 102.000015835884
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000009 -0.000005 -0.000027
2 C -1.492841 -0.043755 -0.027282 0.000014 -0.000012 -0.000009
3 C -0.075117 2.228319 0.015851 -0.000042 -0.000120 -0.000171
4 C 2.568783 2.334193 -0.064045 -0.000027 0.000013 -0.000014
5 C 3.974566 0.094477 -0.099560 0.000001 -0.000010 0.000025
6 C 2.684796 -2.220204 -0.100034 0.000006 0.000010 0.000008
7 C 0.045429 -2.235521 -0.127707 -0.000004 0.000006 -0.000009
8 N -1.072207 -4.812994 -0.278679 -0.000021 -0.000001 -0.000004
9 O -2.852181 -5.151222 -1.763128 0.000016 0.000003 0.000008
10 O -0.076535 -6.469460 1.042170 0.000009 -0.000008 0.000004
11 O 6.547687 0.026440 -0.134251 0.000002 0.000004 -0.000003
12 N -1.331536 4.741102 0.138660 -0.000704 -0.000994 0.001110
13 O -3.513289 4.854960 0.981479 -0.000388 -0.000256 -0.000049
14 O -0.088492 6.591122 -0.604395 0.001134 0.001377 -0.000883
15 H -5.203637 1.128796 -1.295261 0.000000 0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 1002.5 date: Thu Nov 12 21:37:57 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 975.9
Time prior to 1st pass: 975.9
Total DFT energy = -754.983725148033
One electron energy = -2792.061442473909
Coulomb energy = 1245.673672459165
Exchange-Corr. energy = -95.870121594798
Nuclear repulsion energy = 887.274166461509
Numeric. integr. density = 102.000016210710
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000832 0.000635 -0.000737
2 C -1.492841 -0.043755 -0.027282 -0.000145 0.000191 -0.000185
3 C -0.075117 2.228319 0.015851 -0.000011 0.000009 -0.000029
4 C 2.568783 2.334193 -0.064045 -0.000024 0.000010 0.000010
5 C 3.974566 0.094477 -0.099560 0.000001 0.000021 0.000017
6 C 2.684796 -2.220204 -0.100034 -0.000001 -0.000000 0.000018
7 C 0.045429 -2.235521 -0.127707 -0.000066 0.000012 -0.000010
8 N -1.072207 -4.812994 -0.278679 -0.000131 0.000038 -0.000129
9 O -2.852181 -5.151222 -1.763128 0.000072 0.000011 0.000061
10 O -0.076535 -6.469460 1.042170 0.000048 -0.000049 0.000054
11 O 6.547687 0.026440 -0.134251 0.000026 -0.000007 -0.000004
12 N -1.331536 4.741102 0.138660 -0.000140 -0.000081 0.000059
13 O -3.513289 4.854960 0.981479 0.000090 -0.000005 -0.000031
14 O -0.088492 6.591122 -0.594395 0.000036 0.000039 -0.000018
15 H -5.193637 1.128796 -1.295261 0.000968 -0.000707 0.000786
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 1008.2 date: Thu Nov 12 21:38:02 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 981.5
Time prior to 1st pass: 981.5
Total DFT energy = -754.983725231705
One electron energy = -2791.984139208574
Coulomb energy = 1245.637244961007
Exchange-Corr. energy = -95.868627979554
Nuclear repulsion energy = 887.231796995416
Numeric. integr. density = 102.000015608309
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000831 -0.000628 0.000709
2 C -1.492841 -0.043755 -0.027282 0.000139 -0.000216 0.000215
3 C -0.075117 2.228319 0.015851 0.000001 0.000031 -0.000025
4 C 2.568783 2.334193 -0.064045 0.000022 -0.000008 -0.000010
5 C 3.974566 0.094477 -0.099560 0.000007 -0.000020 0.000020
6 C 2.684796 -2.220204 -0.100034 0.000010 0.000017 0.000001
7 C 0.045429 -2.235521 -0.127707 0.000078 -0.000008 -0.000024
8 N -1.072207 -4.812994 -0.278679 0.000060 -0.000026 0.000085
9 O -2.852181 -5.151222 -1.763128 -0.000035 -0.000003 -0.000033
10 O -0.076535 -6.469460 1.042170 -0.000016 0.000025 -0.000031
11 O 6.547687 0.026440 -0.134251 -0.000034 0.000014 -0.000001
12 N -1.331536 4.741102 0.138660 0.000182 0.000071 -0.000052
13 O -3.513289 4.854960 0.981479 -0.000110 -0.000000 0.000035
14 O -0.088492 6.591122 -0.594395 -0.000052 -0.000048 0.000025
15 H -5.213637 1.128796 -1.295261 -0.000969 0.000704 -0.000779
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 1013.8 date: Thu Nov 12 21:38:08 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 987.0
Time prior to 1st pass: 987.0
Total DFT energy = -754.983722325620
One electron energy = -2792.006772502236
Coulomb energy = 1245.647534611479
Exchange-Corr. energy = -95.868355438621
Nuclear repulsion energy = 887.243871003758
Numeric. integr. density = 102.000016176779
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000586 -0.001380 0.001103
2 C -1.492841 -0.043755 -0.027282 0.000003 0.000001 -0.000019
3 C -0.075117 2.228319 0.015851 0.000047 0.000052 -0.000048
4 C 2.568783 2.334193 -0.064045 -0.000010 -0.000022 0.000004
5 C 3.974566 0.094477 -0.099560 0.000015 -0.000005 0.000020
6 C 2.684796 -2.220204 -0.100034 0.000023 0.000012 0.000012
7 C 0.045429 -2.235521 -0.127707 0.000009 -0.000004 -0.000029
8 N -1.072207 -4.812994 -0.278679 0.000092 -0.000064 0.000107
9 O -2.852181 -5.151222 -1.763128 -0.000048 0.000002 -0.000056
10 O -0.076535 -6.469460 1.042170 -0.000027 0.000044 -0.000038
11 O 6.547687 0.026440 -0.134251 -0.000033 0.000005 -0.000002
12 N -1.331536 4.741102 0.138660 -0.000211 -0.000095 0.000091
13 O -3.513289 4.854960 0.981479 0.000094 -0.000008 -0.000046
14 O -0.088492 6.591122 -0.594395 0.000066 0.000069 -0.000030
15 H -5.203637 1.138796 -1.295261 -0.000683 0.001508 -0.001191
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 1019.5 date: Thu Nov 12 21:38:14 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 992.6
Time prior to 1st pass: 992.6
Total DFT energy = -754.983722285464
One electron energy = -2792.038878041444
Coulomb energy = 1245.663436059269
Exchange-Corr. energy = -95.870398796736
Nuclear repulsion energy = 887.262118493447
Numeric. integr. density = 102.000015669300
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000615 0.001393 -0.001147
2 C -1.492841 -0.043755 -0.027282 -0.000001 -0.000025 0.000050
3 C -0.075117 2.228319 0.015851 -0.000048 -0.000003 -0.000008
4 C 2.568783 2.334193 -0.064045 0.000005 0.000020 -0.000004
5 C 3.974566 0.094477 -0.099560 -0.000006 0.000007 0.000018
6 C 2.684796 -2.220204 -0.100034 -0.000011 0.000006 0.000008
7 C 0.045429 -2.235521 -0.127707 0.000003 0.000004 -0.000006
8 N -1.072207 -4.812994 -0.278679 -0.000145 0.000068 -0.000132
9 O -2.852181 -5.151222 -1.763128 0.000075 0.000006 0.000075
10 O -0.076535 -6.469460 1.042170 0.000053 -0.000061 0.000054
11 O 6.547687 0.026440 -0.134251 0.000020 0.000003 -0.000003
12 N -1.331536 4.741102 0.138660 0.000220 0.000071 -0.000071
13 O -3.513289 4.854960 0.981479 -0.000096 0.000002 0.000044
14 O -0.088492 6.591122 -0.594395 -0.000071 -0.000067 0.000032
15 H -5.203637 1.118796 -1.295261 0.000701 -0.001515 0.001216
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 1025.2 date: Thu Nov 12 21:38:19 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 998.2
Time prior to 1st pass: 998.2
Total DFT energy = -754.983721183248
One electron energy = -2792.052362559700
Coulomb energy = 1245.670540644971
Exchange-Corr. energy = -95.870510572817
Nuclear repulsion energy = 887.268611304298
Numeric. integr. density = 102.000015792143
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000736 0.001124 -0.001626
2 C -1.492841 -0.043755 -0.027282 0.000019 -0.000049 0.000043
3 C -0.075117 2.228319 0.015851 -0.000016 0.000011 -0.000019
4 C 2.568783 2.334193 -0.064045 -0.000005 0.000008 0.000001
5 C 3.974566 0.094477 -0.099560 0.000005 0.000002 0.000019
6 C 2.684796 -2.220204 -0.100034 0.000012 -0.000004 0.000008
7 C 0.045429 -2.235521 -0.127707 -0.000007 0.000011 -0.000027
8 N -1.072207 -4.812994 -0.278679 0.000003 -0.000011 0.000012
9 O -2.852181 -5.151222 -1.763128 0.000001 0.000007 -0.000002
10 O -0.076535 -6.469460 1.042170 0.000004 0.000001 -0.000001
11 O 6.547687 0.026440 -0.134251 0.000005 0.000001 -0.000002
12 N -1.331536 4.741102 0.138660 -0.000008 -0.000002 0.000023
13 O -3.513289 4.854960 0.981479 0.000015 -0.000004 0.000000
14 O -0.088492 6.591122 -0.594395 0.000002 0.000002 -0.000008
15 H -5.203637 1.128796 -1.285261 0.000786 -0.001220 0.001741
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 1031.9 date: Thu Nov 12 21:38:26 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1004.7
Time prior to 1st pass: 1004.7
Total DFT energy = -754.983721220935
One electron energy = -2791.993343559653
Coulomb energy = 1245.640500096597
Exchange-Corr. energy = -95.868243442495
Nuclear repulsion energy = 887.237365684616
Numeric. integr. density = 102.000016032991
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000709 -0.001085 0.001592
2 C -1.492841 -0.043755 -0.027282 -0.000022 0.000022 -0.000013
3 C -0.075117 2.228319 0.015851 0.000006 0.000034 -0.000038
4 C 2.568783 2.334193 -0.064045 0.000005 -0.000008 -0.000000
5 C 3.974566 0.094477 -0.099560 0.000003 -0.000004 0.000018
6 C 2.684796 -2.220204 -0.100034 -0.000004 0.000016 0.000012
7 C 0.045429 -2.235521 -0.127707 0.000015 -0.000000 -0.000014
8 N -1.072207 -4.812994 -0.278679 -0.000015 -0.000006 0.000004
9 O -2.852181 -5.151222 -1.763128 0.000008 -0.000000 0.000004
10 O -0.076535 -6.469460 1.042170 0.000006 0.000001 -0.000002
11 O 6.547687 0.026440 -0.134251 -0.000014 0.000004 -0.000002
12 N -1.331536 4.741102 0.138660 0.000000 -0.000034 0.000005
13 O -3.513289 4.854960 0.981479 -0.000011 -0.000000 -0.000006
14 O -0.088492 6.591122 -0.594395 0.000001 0.000011 0.000006
15 H -5.203637 1.128796 -1.305261 -0.000762 0.001193 -0.001723
16 H -4.996278 0.525754 1.969639 0.000000 0.000000 0.000000
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 1038.5 date: Thu Nov 12 21:38:33 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1011.2
Time prior to 1st pass: 1011.2
Total DFT energy = -754.983726239636
One electron energy = -2792.056591883040
Coulomb energy = 1245.671196009377
Exchange-Corr. energy = -95.869919635397
Nuclear repulsion energy = 887.271589269424
Numeric. integr. density = 102.000016382576
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000648 0.000254 0.000717
2 C -1.492841 -0.043755 -0.027282 -0.000135 0.000102 0.000293
3 C -0.075117 2.228319 0.015851 -0.000010 0.000009 -0.000039
4 C 2.568783 2.334193 -0.064045 -0.000017 0.000009 -0.000010
5 C 3.974566 0.094477 -0.099560 0.000006 0.000011 0.000021
6 C 2.684796 -2.220204 -0.100034 -0.000008 -0.000004 -0.000004
7 C 0.045429 -2.235521 -0.127707 -0.000043 0.000006 -0.000009
8 N -1.072207 -4.812994 -0.278679 -0.000072 0.000012 -0.000053
9 O -2.852181 -5.151222 -1.763128 0.000050 0.000006 0.000035
10 O -0.076535 -6.469460 1.042170 0.000026 -0.000022 0.000024
11 O 6.547687 0.026440 -0.134251 0.000017 -0.000008 -0.000002
12 N -1.331536 4.741102 0.138660 -0.000181 -0.000094 0.000103
13 O -3.513289 4.854960 0.981479 0.000100 0.000002 -0.000053
14 O -0.088492 6.591122 -0.594395 0.000057 0.000059 -0.000029
15 H -5.203637 1.128796 -1.295261 0.000048 -0.000052 -0.000102
16 H -4.986278 0.525754 1.969639 0.000763 -0.000292 -0.000787
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 1044.2 date: Thu Nov 12 21:38:38 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1016.8
Time prior to 1st pass: 1016.8
Total DFT energy = -754.983726242727
One electron energy = -2791.988936410133
Coulomb energy = 1245.639684542596
Exchange-Corr. energy = -95.868827646364
Nuclear repulsion energy = 887.234353271173
Numeric. integr. density = 102.000015430758
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000652 -0.000251 -0.000735
2 C -1.492841 -0.043755 -0.027282 0.000127 -0.000127 -0.000260
3 C -0.075117 2.228319 0.015851 -0.000002 0.000028 -0.000016
4 C 2.568783 2.334193 -0.064045 0.000014 -0.000006 0.000010
5 C 3.974566 0.094477 -0.099560 0.000001 -0.000008 0.000016
6 C 2.684796 -2.220204 -0.100034 0.000018 0.000018 0.000023
7 C 0.045429 -2.235521 -0.127707 0.000050 0.000003 -0.000024
8 N -1.072207 -4.812994 -0.278679 -0.000000 0.000002 0.000007
9 O -2.852181 -5.151222 -1.763128 -0.000011 0.000002 -0.000005
10 O -0.076535 -6.469460 1.042170 0.000006 -0.000003 -0.000001
11 O 6.547687 0.026440 -0.134251 -0.000022 0.000014 -0.000003
12 N -1.331536 4.741102 0.138660 0.000203 0.000074 -0.000087
13 O -3.513289 4.854960 0.981479 -0.000107 -0.000007 0.000052
14 O -0.088492 6.591122 -0.594395 -0.000067 -0.000060 0.000033
15 H -5.203637 1.128796 -1.295261 -0.000045 0.000054 0.000101
16 H -5.006278 0.525754 1.969639 -0.000767 0.000284 0.000790
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 1049.9 date: Thu Nov 12 21:38:44 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1022.4
Time prior to 1st pass: 1022.4
Total DFT energy = -754.983726175549
One electron energy = -2792.017339734642
Coulomb energy = 1245.652670593204
Exchange-Corr. energy = -95.868809547946
Nuclear repulsion energy = 887.249752513835
Numeric. integr. density = 102.000016431514
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000218 -0.000672 -0.000776
2 C -1.492841 -0.043755 -0.027282 0.000004 -0.000022 0.000034
3 C -0.075117 2.228319 0.015851 0.000003 0.000016 -0.000036
4 C 2.568783 2.334193 -0.064045 0.000005 -0.000011 -0.000004
5 C 3.974566 0.094477 -0.099560 0.000011 0.000001 0.000018
6 C 2.684796 -2.220204 -0.100034 0.000006 0.000002 0.000009
7 C 0.045429 -2.235521 -0.127707 0.000004 0.000023 -0.000016
8 N -1.072207 -4.812994 -0.278679 -0.000046 -0.000013 -0.000035
9 O -2.852181 -5.151222 -1.763128 0.000040 -0.000007 0.000016
10 O -0.076535 -6.469460 1.042170 0.000015 -0.000006 0.000015
11 O 6.547687 0.026440 -0.134251 -0.000005 -0.000005 -0.000001
12 N -1.331536 4.741102 0.138660 -0.000225 -0.000107 0.000108
13 O -3.513289 4.854960 0.981479 0.000103 -0.000022 -0.000037
14 O -0.088492 6.591122 -0.594395 0.000080 0.000085 -0.000043
15 H -5.203637 1.128796 -1.295261 -0.000050 0.000044 0.000176
16 H -4.996278 0.535754 1.969639 -0.000274 0.000723 0.000826
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 1055.6 date: Thu Nov 12 21:38:50 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1028.0
Time prior to 1st pass: 1028.0
Total DFT energy = -754.983726025170
One electron energy = -2792.028226447854
Coulomb energy = 1245.658257661258
Exchange-Corr. energy = -95.869939595294
Nuclear repulsion energy = 887.256182356721
Numeric. integr. density = 102.000015381884
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000228 0.000672 0.000760
2 C -1.492841 -0.043755 -0.027282 -0.000006 -0.000002 -0.000003
3 C -0.075117 2.228319 0.015851 -0.000011 0.000029 -0.000020
4 C 2.568783 2.334193 -0.064045 -0.000006 0.000010 0.000004
5 C 3.974566 0.094477 -0.099560 -0.000001 -0.000002 0.000019
6 C 2.684796 -2.220204 -0.100034 0.000004 0.000013 0.000011
7 C 0.045429 -2.235521 -0.127707 0.000006 -0.000017 -0.000021
8 N -1.072207 -4.812994 -0.278679 0.000001 0.000012 0.000017
9 O -2.852181 -5.151222 -1.763128 -0.000016 0.000014 0.000001
10 O -0.076535 -6.469460 1.042170 0.000007 -0.000006 -0.000003
11 O 6.547687 0.026440 -0.134251 -0.000004 0.000010 -0.000004
12 N -1.331536 4.741102 0.138660 0.000210 0.000070 -0.000077
13 O -3.513289 4.854960 0.981479 -0.000094 0.000017 0.000029
14 O -0.088492 6.591122 -0.594395 -0.000076 -0.000072 0.000040
15 H -5.203637 1.128796 -1.295261 0.000054 -0.000042 -0.000177
16 H -4.996278 0.515754 1.969639 0.000277 -0.000727 -0.000825
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 1061.3 date: Thu Nov 12 21:38:55 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1033.5
Time prior to 1st pass: 1033.5
Total DFT energy = -754.983716366541
One electron energy = -2791.982868170440
Coulomb energy = 1245.634750080595
Exchange-Corr. energy = -95.867863179674
Nuclear repulsion energy = 887.232264902978
Numeric. integr. density = 102.000015827876
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000678 -0.000742 -0.002498
2 C -1.492841 -0.043755 -0.027282 0.000023 -0.000003 0.000033
3 C -0.075117 2.228319 0.015851 0.000012 0.000028 -0.000021
4 C 2.568783 2.334193 -0.064045 0.000001 -0.000008 -0.000002
5 C 3.974566 0.094477 -0.099560 0.000004 -0.000006 0.000018
6 C 2.684796 -2.220204 -0.100034 0.000003 0.000017 0.000008
7 C 0.045429 -2.235521 -0.127707 0.000012 0.000003 -0.000024
8 N -1.072207 -4.812994 -0.278679 -0.000029 0.000004 -0.000014
9 O -2.852181 -5.151222 -1.763128 0.000016 0.000003 0.000011
10 O -0.076535 -6.469460 1.042170 0.000013 -0.000008 0.000008
11 O 6.547687 0.026440 -0.134251 -0.000016 0.000004 -0.000002
12 N -1.331536 4.741102 0.138660 -0.000036 -0.000049 0.000030
13 O -3.513289 4.854960 0.981479 0.000005 -0.000014 -0.000006
14 O -0.088492 6.591122 -0.594395 0.000011 0.000024 -0.000008
15 H -5.203637 1.128796 -1.295261 0.000067 -0.000072 -0.000200
16 H -4.996278 0.525754 1.979639 -0.000762 0.000823 0.002696
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 1067.9 date: Thu Nov 12 21:39:02 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1040.0
Time prior to 1st pass: 1040.0
Total DFT energy = -754.983716184135
One electron energy = -2792.062845224583
Coulomb energy = 1245.676236384529
Exchange-Corr. energy = -95.870894976716
Nuclear repulsion energy = 887.273787632636
Numeric. integr. density = 102.000016002348
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000715 0.000782 0.002550
2 C -1.492841 -0.043755 -0.027282 -0.000026 -0.000024 -0.000004
3 C -0.075117 2.228319 0.015851 -0.000021 0.000018 -0.000035
4 C 2.568783 2.334193 -0.064045 -0.000001 0.000008 0.000002
5 C 3.974566 0.094477 -0.099560 0.000004 0.000004 0.000019
6 C 2.684796 -2.220204 -0.100034 0.000005 -0.000006 0.000012
7 C 0.045429 -2.235521 -0.127707 -0.000004 0.000009 -0.000019
8 N -1.072207 -4.812994 -0.278679 0.000027 -0.000025 0.000038
9 O -2.852181 -5.151222 -1.763128 -0.000012 0.000003 -0.000012
10 O -0.076535 -6.469460 1.042170 -0.000006 0.000015 -0.000015
11 O 6.547687 0.026440 -0.134251 0.000007 0.000001 -0.000003
12 N -1.331536 4.741102 0.138660 0.000019 0.000008 0.000002
13 O -3.513289 4.854960 0.981479 0.000003 0.000010 -0.000001
14 O -0.088492 6.591122 -0.594395 -0.000005 -0.000007 0.000004
15 H -5.203637 1.128796 -1.295261 -0.000064 0.000075 0.000200
16 H -4.996278 0.525754 1.959639 0.000793 -0.000863 -0.002759
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000000
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 1074.6 date: Thu Nov 12 21:39:09 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1046.6
Time prior to 1st pass: 1046.6
Total DFT energy = -754.983725217811
One electron energy = -2792.062054117023
Coulomb energy = 1245.673378215273
Exchange-Corr. energy = -95.869982116569
Nuclear repulsion energy = 887.274932800508
Numeric. integr. density = 102.000015925517
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000773 -0.000799 -0.000163
2 C -1.492841 -0.043755 -0.027282 -0.000086 -0.000318 -0.000032
3 C -0.075117 2.228319 0.015851 -0.000074 0.000033 -0.000027
4 C 2.568783 2.334193 -0.064045 -0.000004 -0.000014 0.000002
5 C 3.974566 0.094477 -0.099560 0.000007 0.000006 0.000018
6 C 2.684796 -2.220204 -0.100034 -0.000002 0.000010 0.000009
7 C 0.045429 -2.235521 -0.127707 0.000027 -0.000014 -0.000002
8 N -1.072207 -4.812994 -0.278679 -0.000214 0.000072 -0.000179
9 O -2.852181 -5.151222 -1.763128 0.000103 0.000028 0.000083
10 O -0.076535 -6.469460 1.042170 0.000068 -0.000067 0.000080
11 O 6.547687 0.026440 -0.134251 0.000003 0.000002 -0.000003
12 N -1.331536 4.741102 0.138660 -0.000037 -0.000012 0.000029
13 O -3.513289 4.854960 0.981479 0.000031 0.000000 -0.000009
14 O -0.088492 6.591122 -0.594395 0.000011 0.000008 -0.000007
15 H -5.203637 1.128796 -1.295261 0.000049 0.000111 0.000045
16 H -4.996278 0.525754 1.969639 0.000032 0.000089 -0.000007
17 H -5.027385 -2.060800 -0.231912 0.000860 0.000875 0.000169
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 1080.3 date: Thu Nov 12 21:39:15 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1052.2
Time prior to 1st pass: 1052.2
Total DFT energy = -754.983725373187
One electron energy = -2791.983588391813
Coulomb energy = 1245.637607404025
Exchange-Corr. energy = -95.868770328675
Nuclear repulsion energy = 887.231025943275
Numeric. integr. density = 102.000015958727
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000772 0.000803 0.000146
2 C -1.492841 -0.043755 -0.027282 0.000081 0.000293 0.000062
3 C -0.075117 2.228319 0.015851 0.000067 0.000014 -0.000028
4 C 2.568783 2.334193 -0.064045 0.000001 0.000013 -0.000002
5 C 3.974566 0.094477 -0.099560 0.000001 -0.000008 0.000019
6 C 2.684796 -2.220204 -0.100034 0.000014 0.000003 0.000011
7 C 0.045429 -2.235521 -0.127707 -0.000017 0.000021 -0.000040
8 N -1.072207 -4.812994 -0.278679 0.000204 -0.000089 0.000196
9 O -2.852181 -5.151222 -1.763128 -0.000098 -0.000021 -0.000084
10 O -0.076535 -6.469460 1.042170 -0.000056 0.000068 -0.000082
11 O 6.547687 0.026440 -0.134251 -0.000014 0.000005 -0.000001
12 N -1.331536 4.741102 0.138660 0.000051 -0.000011 -0.000011
13 O -3.513289 4.854960 0.981479 -0.000036 -0.000005 0.000007
14 O -0.088492 6.591122 -0.594395 -0.000017 -0.000007 0.000010
15 H -5.203637 1.128796 -1.295261 -0.000047 -0.000106 -0.000047
16 H -4.996278 0.525754 1.969639 -0.000031 -0.000096 0.000013
17 H -5.047385 -2.060800 -0.231912 -0.000864 -0.000879 -0.000161
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 1086.0 date: Thu Nov 12 21:39:20 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1057.8
Time prior to 1st pass: 1057.8
Total DFT energy = -754.983714053591
One electron energy = -2792.050175319622
Coulomb energy = 1245.669827506873
Exchange-Corr. energy = -95.870900468323
Nuclear repulsion energy = 887.267534227481
Numeric. integr. density = 102.000016581914
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000860 -0.002851 -0.000413
2 C -1.492841 -0.043755 -0.027282 -0.000018 0.000008 0.000024
3 C -0.075117 2.228319 0.015851 -0.000014 0.000001 -0.000028
4 C 2.568783 2.334193 -0.064045 0.000004 0.000010 -0.000001
5 C 3.974566 0.094477 -0.099560 -0.000002 0.000009 0.000019
6 C 2.684796 -2.220204 -0.100034 0.000002 -0.000003 0.000010
7 C 0.045429 -2.235521 -0.127707 -0.000016 0.000014 -0.000018
8 N -1.072207 -4.812994 -0.278679 0.000009 0.000005 -0.000027
9 O -2.852181 -5.151222 -1.763128 0.000048 -0.000050 0.000001
10 O -0.076535 -6.469460 1.042170 0.000004 -0.000008 0.000008
11 O 6.547687 0.026440 -0.134251 0.000015 -0.000001 -0.000003
12 N -1.331536 4.741102 0.138660 0.000015 -0.000019 0.000007
13 O -3.513289 4.854960 0.981479 -0.000009 -0.000015 -0.000008
14 O -0.088492 6.591122 -0.594395 -0.000006 0.000002 0.000004
15 H -5.203637 1.128796 -1.295261 -0.000058 -0.000153 -0.000040
16 H -4.996278 0.525754 1.969639 -0.000013 -0.000062 -0.000001
17 H -5.037385 -2.050800 -0.231912 0.000893 0.003116 0.000473
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 1092.6 date: Thu Nov 12 21:39:27 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1064.3
Time prior to 1st pass: 1064.3
Total DFT energy = -754.983714211109
One electron energy = -2791.995731093276
Coulomb energy = 1245.641313528832
Exchange-Corr. energy = -95.867858957080
Nuclear repulsion energy = 887.238562310415
Numeric. integr. density = 102.000015237717
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000818 0.002777 0.000378
2 C -1.492841 -0.043755 -0.027282 0.000014 -0.000034 0.000006
3 C -0.075117 2.228319 0.015851 0.000004 0.000044 -0.000028
4 C 2.568783 2.334193 -0.064045 -0.000004 -0.000010 0.000002
5 C 3.974566 0.094477 -0.099560 0.000011 -0.000011 0.000018
6 C 2.684796 -2.220204 -0.100034 0.000006 0.000015 0.000010
7 C 0.045429 -2.235521 -0.127707 0.000025 -0.000004 -0.000022
8 N -1.072207 -4.812994 -0.278679 -0.000029 -0.000018 0.000034
9 O -2.852181 -5.151222 -1.763128 -0.000036 0.000058 0.000005
10 O -0.076535 -6.469460 1.042170 0.000009 0.000007 -0.000009
11 O 6.547687 0.026440 -0.134251 -0.000023 0.000007 -0.000002
12 N -1.331536 4.741102 0.138660 -0.000025 -0.000019 0.000022
13 O -3.513289 4.854960 0.981479 0.000015 0.000012 0.000002
14 O -0.088492 6.591122 -0.594395 0.000010 0.000012 -0.000007
15 H -5.203637 1.128796 -1.295261 0.000060 0.000155 0.000039
16 H -4.996278 0.525754 1.969639 0.000014 0.000054 0.000005
17 H -5.037385 -2.070800 -0.231912 -0.000856 -0.003042 -0.000447
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 1099.3 date: Thu Nov 12 21:39:33 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1070.8
Time prior to 1st pass: 1070.8
Total DFT energy = -754.983727148659
One electron energy = -2792.025222209054
Coulomb energy = 1245.656505167286
Exchange-Corr. energy = -95.869665219158
Nuclear repulsion energy = 887.254655112267
Numeric. integr. density = 102.000015912763
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000170 -0.000390 -0.000571
2 C -1.492841 -0.043755 -0.027282 0.000020 0.000018 -0.000005
3 C -0.075117 2.228319 0.015851 -0.000001 0.000030 -0.000014
4 C 2.568783 2.334193 -0.064045 0.000002 0.000001 0.000004
5 C 3.974566 0.094477 -0.099560 0.000003 -0.000008 0.000019
6 C 2.684796 -2.220204 -0.100034 0.000003 0.000000 0.000010
7 C 0.045429 -2.235521 -0.127707 -0.000002 0.000002 -0.000033
8 N -1.072207 -4.812994 -0.278679 0.000097 -0.000042 0.000110
9 O -2.852181 -5.151222 -1.763128 -0.000043 -0.000021 -0.000051
10 O -0.076535 -6.469460 1.042170 -0.000031 0.000039 -0.000044
11 O 6.547687 0.026440 -0.134251 -0.000008 0.000003 -0.000002
12 N -1.331536 4.741102 0.138660 -0.000006 -0.000021 0.000016
13 O -3.513289 4.854960 0.981479 0.000003 -0.000010 0.000008
14 O -0.088492 6.591122 -0.594395 0.000001 0.000007 -0.000005
15 H -5.203637 1.128796 -1.295261 0.000088 0.000200 0.000045
16 H -4.996278 0.525754 1.969639 -0.000107 -0.000253 -0.000010
17 H -5.037385 -2.060800 -0.221912 0.000160 0.000440 0.000532
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 1105.3 date: Thu Nov 12 21:39:39 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1076.4
Time prior to 1st pass: 1076.4
Total DFT energy = -754.983727030287
One electron energy = -2792.020221824947
Coulomb energy = 1245.654358232921
Exchange-Corr. energy = -95.869082992338
Nuclear repulsion energy = 887.251219554076
Numeric. integr. density = 102.000015900179
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000169 0.000406 0.000560
2 C -1.492841 -0.043755 -0.027282 -0.000025 -0.000045 0.000035
3 C -0.075117 2.228319 0.015851 -0.000013 0.000013 -0.000041
4 C 2.568783 2.334193 -0.064045 -0.000000 0.000001 -0.000003
5 C 3.974566 0.094477 -0.099560 0.000005 0.000004 0.000018
6 C 2.684796 -2.220204 -0.100034 0.000004 0.000011 0.000010
7 C 0.045429 -2.235521 -0.127707 0.000010 0.000009 -0.000009
8 N -1.072207 -4.812994 -0.278679 -0.000104 0.000024 -0.000090
9 O -2.852181 -5.151222 -1.763128 0.000050 0.000027 0.000053
10 O -0.076535 -6.469460 1.042170 0.000039 -0.000035 0.000038
11 O 6.547687 0.026440 -0.134251 0.000000 0.000002 -0.000002
12 N -1.331536 4.741102 0.138660 0.000007 -0.000009 0.000008
13 O -3.513289 4.854960 0.981479 -0.000002 0.000006 -0.000012
14 O -0.088492 6.591122 -0.594395 -0.000002 0.000001 0.000005
15 H -5.203637 1.128796 -1.295261 -0.000086 -0.000197 -0.000047
16 H -4.996278 0.525754 1.969639 0.000109 0.000243 0.000013
17 H -5.037385 -2.060800 -0.241912 -0.000162 -0.000452 -0.000529
18 H 3.468630 4.194189 -0.096628 0.000000 0.000000 0.000000
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 1111.0 date: Thu Nov 12 21:39:45 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1082.0
Time prior to 1st pass: 1082.0
Total DFT energy = -754.983724808372
One electron energy = -2791.988184772493
Coulomb energy = 1245.638367534746
Exchange-Corr. energy = -95.868588233617
Nuclear repulsion energy = 887.234680662992
Numeric. integr. density = 102.000015874389
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000003 -0.000012 -0.000010
2 C -1.492841 -0.043755 -0.027282 -0.000055 0.000014 0.000023
3 C -0.075117 2.228319 0.015851 -0.000093 -0.000244 -0.000028
4 C 2.568783 2.334193 -0.064045 -0.001070 -0.001084 0.000035
5 C 3.974566 0.094477 -0.099560 0.000092 0.000151 0.000016
6 C 2.684796 -2.220204 -0.100034 -0.000000 0.000041 0.000011
7 C 0.045429 -2.235521 -0.127707 -0.000009 0.000009 -0.000021
8 N -1.072207 -4.812994 -0.278679 -0.000015 -0.000007 -0.000001
9 O -2.852181 -5.151222 -1.763128 0.000005 0.000004 0.000002
10 O -0.076535 -6.469460 1.042170 0.000011 -0.000005 0.000005
11 O 6.547687 0.026440 -0.134251 0.000023 0.000007 -0.000003
12 N -1.331536 4.741102 0.138660 -0.000028 -0.000082 0.000033
13 O -3.513289 4.854960 0.981479 0.000024 0.000006 -0.000016
14 O -0.088492 6.591122 -0.594395 0.000016 0.000045 -0.000006
15 H -5.203637 1.128796 -1.295261 0.000002 0.000001 -0.000001
16 H -4.996278 0.525754 1.969639 0.000001 -0.000005 0.000002
17 H -5.037385 -2.060800 -0.231912 -0.000005 -0.000002 0.000005
18 H 3.478630 4.194189 -0.096628 0.001104 0.001172 -0.000039
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 1118.6 date: Thu Nov 12 21:39:53 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1089.5
Time prior to 1st pass: 1089.5
Total DFT energy = -754.983724832561
One electron energy = -2792.057410952898
Coulomb energy = 1245.672545543081
Exchange-Corr. energy = -95.870157436228
Nuclear repulsion energy = 887.271298013484
Numeric. integr. density = 102.000015892215
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000002 0.000019 -0.000006
2 C -1.492841 -0.043755 -0.027282 0.000051 -0.000041 0.000007
3 C -0.075117 2.228319 0.015851 0.000083 0.000291 -0.000029
4 C 2.568783 2.334193 -0.064045 0.001067 0.001097 -0.000035
5 C 3.974566 0.094477 -0.099560 -0.000085 -0.000154 0.000021
6 C 2.684796 -2.220204 -0.100034 0.000008 -0.000029 0.000009
7 C 0.045429 -2.235521 -0.127707 0.000018 0.000001 -0.000020
8 N -1.072207 -4.812994 -0.278679 -0.000002 -0.000007 0.000011
9 O -2.852181 -5.151222 -1.763128 0.000006 0.000003 0.000003
10 O -0.076535 -6.469460 1.042170 0.000000 0.000005 -0.000006
11 O 6.547687 0.026440 -0.134251 -0.000031 -0.000001 -0.000002
12 N -1.331536 4.741102 0.138660 0.000020 0.000045 -0.000005
13 O -3.513289 4.854960 0.981479 -0.000019 -0.000010 0.000011
14 O -0.088492 6.591122 -0.594395 -0.000013 -0.000032 0.000003
15 H -5.203637 1.128796 -1.295261 0.000001 0.000002 -0.000000
16 H -4.996278 0.525754 1.969639 0.000000 -0.000003 0.000002
17 H -5.037385 -2.060800 -0.231912 0.000006 -0.000002 0.000004
18 H 3.458630 4.194189 -0.096628 -0.001105 -0.001185 0.000040
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 1126.2 date: Thu Nov 12 21:40:00 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1096.9
Time prior to 1st pass: 1096.9
Total DFT energy = -754.983715776968
One electron energy = -2791.978986932344
Coulomb energy = 1245.633438809696
Exchange-Corr. energy = -95.867804426255
Nuclear repulsion energy = 887.229636771934
Numeric. integr. density = 102.000015917953
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000005 0.000004 -0.000009
2 C -1.492841 -0.043755 -0.027282 0.000007 0.000017 0.000016
3 C -0.075117 2.228319 0.015851 -0.000029 0.000046 -0.000025
4 C 2.568783 2.334193 -0.064045 -0.001099 -0.002699 0.000026
5 C 3.974566 0.094477 -0.099560 -0.000120 -0.000156 0.000023
6 C 2.684796 -2.220204 -0.100034 0.000049 -0.000017 0.000010
7 C 0.045429 -2.235521 -0.127707 0.000011 0.000003 -0.000020
8 N -1.072207 -4.812994 -0.278679 -0.000011 -0.000017 0.000005
9 O -2.852181 -5.151222 -1.763128 0.000002 0.000006 -0.000003
10 O -0.076535 -6.469460 1.042170 0.000009 -0.000003 0.000004
11 O 6.547687 0.026440 -0.134251 -0.000020 0.000030 -0.000003
12 N -1.331536 4.741102 0.138660 0.000018 -0.000012 0.000001
13 O -3.513289 4.854960 0.981479 -0.000007 -0.000003 0.000006
14 O -0.088492 6.591122 -0.594395 0.000025 -0.000049 0.000005
15 H -5.203637 1.128796 -1.295261 0.000002 0.000001 0.000000
16 H -4.996278 0.525754 1.969639 0.000001 -0.000004 0.000003
17 H -5.037385 -2.060800 -0.231912 0.000000 -0.000005 0.000004
18 H 3.468630 4.204189 -0.096628 0.001155 0.002880 -0.000034
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 1133.8 date: Thu Nov 12 21:40:08 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1104.3
Time prior to 1st pass: 1104.3
Total DFT energy = -754.983715616925
One electron energy = -2792.066800556401
Coulomb energy = 1245.677585465207
Exchange-Corr. energy = -95.870957451612
Nuclear repulsion energy = 887.276456925881
Numeric. integr. density = 102.000015916145
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000001 0.000003 -0.000008
2 C -1.492841 -0.043755 -0.027282 -0.000011 -0.000043 0.000014
3 C -0.075117 2.228319 0.015851 0.000016 -0.000003 -0.000031
4 C 2.568783 2.334193 -0.064045 0.001144 0.002771 -0.000027
5 C 3.974566 0.094477 -0.099560 0.000129 0.000155 0.000013
6 C 2.684796 -2.220204 -0.100034 -0.000042 0.000030 0.000010
7 C 0.045429 -2.235521 -0.127707 -0.000002 0.000008 -0.000020
8 N -1.072207 -4.812994 -0.278679 -0.000009 0.000005 0.000001
9 O -2.852181 -5.151222 -1.763128 0.000012 0.000001 0.000010
10 O -0.076535 -6.469460 1.042170 0.000004 0.000001 -0.000004
11 O 6.547687 0.026440 -0.134251 0.000012 -0.000025 -0.000001
12 N -1.331536 4.741102 0.138660 -0.000031 -0.000028 0.000030
13 O -3.513289 4.854960 0.981479 0.000015 -0.000001 -0.000012
14 O -0.088492 6.591122 -0.594395 -0.000020 0.000064 -0.000009
15 H -5.203637 1.128796 -1.295261 0.000001 0.000002 -0.000001
16 H -4.996278 0.525754 1.969639 0.000001 -0.000005 0.000001
17 H -5.037385 -2.060800 -0.231912 0.000000 0.000000 0.000004
18 H 3.468630 4.184189 -0.096628 -0.001201 -0.002949 0.000036
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 1141.4 date: Thu Nov 12 21:40:16 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1111.8
Time prior to 1st pass: 1111.8
Total DFT energy = -754.983729061832
One electron energy = -2792.022724939979
Coulomb energy = 1245.655305361842
Exchange-Corr. energy = -95.869421428483
Nuclear repulsion energy = 887.253111944788
Numeric. integr. density = 102.000015756769
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000003 0.000010 -0.000002
2 C -1.492841 -0.043755 -0.027282 0.000000 -0.000016 0.000061
3 C -0.075117 2.228319 0.015851 0.000006 0.000022 -0.000004
4 C 2.568783 2.334193 -0.064045 0.000029 0.000020 -0.000300
5 C 3.974566 0.094477 -0.099560 0.000002 -0.000009 0.000059
6 C 2.684796 -2.220204 -0.100034 0.000006 0.000004 0.000063
7 C 0.045429 -2.235521 -0.127707 0.000000 0.000007 -0.000025
8 N -1.072207 -4.812994 -0.278679 -0.000006 -0.000006 0.000004
9 O -2.852181 -5.151222 -1.763128 0.000004 0.000005 0.000002
10 O -0.076535 -6.469460 1.042170 0.000006 0.000002 -0.000002
11 O 6.547687 0.026440 -0.134251 -0.000003 -0.000001 -0.000036
12 N -1.331536 4.741102 0.138660 -0.000083 -0.000051 0.000006
13 O -3.513289 4.854960 0.981479 0.000051 -0.000000 -0.000016
14 O -0.088492 6.591122 -0.594395 0.000021 0.000046 -0.000018
15 H -5.203637 1.128796 -1.295261 0.000004 -0.000002 0.000003
16 H -4.996278 0.525754 1.969639 0.000001 -0.000007 -0.000001
17 H -5.037385 -2.060800 -0.231912 0.000002 -0.000002 0.000004
18 H 3.468630 4.194189 -0.086628 -0.000034 -0.000021 0.000213
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 1147.1 date: Thu Nov 12 21:40:21 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1117.3
Time prior to 1st pass: 1117.3
Total DFT energy = -754.983728951336
One electron energy = -2792.022681215851
Coulomb energy = 1245.655531191977
Exchange-Corr. energy = -95.869324555852
Nuclear repulsion energy = 887.252745628390
Numeric. integr. density = 102.000016056012
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000002 -0.000002 -0.000014
2 C -1.492841 -0.043755 -0.027282 -0.000004 -0.000011 -0.000031
3 C -0.075117 2.228319 0.015851 -0.000016 0.000024 -0.000053
4 C 2.568783 2.334193 -0.064045 -0.000036 -0.000035 0.000301
5 C 3.974566 0.094477 -0.099560 0.000006 0.000007 -0.000022
6 C 2.684796 -2.220204 -0.100034 0.000002 0.000010 -0.000043
7 C 0.045429 -2.235521 -0.127707 0.000010 0.000003 -0.000013
8 N -1.072207 -4.812994 -0.278679 -0.000023 -0.000001 -0.000006
9 O -2.852181 -5.151222 -1.763128 0.000013 0.000002 0.000009
10 O -0.076535 -6.469460 1.042170 0.000011 -0.000008 0.000006
11 O 6.547687 0.026440 -0.134251 -0.000004 0.000006 0.000032
12 N -1.331536 4.741102 0.138660 0.000057 0.000007 0.000031
13 O -3.513289 4.854960 0.981479 -0.000036 -0.000004 0.000006
14 O -0.088492 6.591122 -0.594395 -0.000013 -0.000028 0.000013
15 H -5.203637 1.128796 -1.295261 -0.000001 0.000005 -0.000003
16 H -4.996278 0.525754 1.969639 0.000001 -0.000002 0.000004
17 H -5.037385 -2.060800 -0.231912 -0.000000 -0.000002 0.000005
18 H 3.468630 4.194189 -0.106628 0.000039 0.000037 -0.000213
19 H 3.728465 -3.999803 -0.097441 0.000000 0.000000 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 1152.8 date: Thu Nov 12 21:40:27 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1122.9
Time prior to 1st pass: 1122.9
Total DFT energy = -754.983723564152
One electron energy = -2791.986802418995
Coulomb energy = 1245.638027226447
Exchange-Corr. energy = -95.868432337481
Nuclear repulsion energy = 887.233483965878
Numeric. integr. density = 102.000015877639
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000003 0.000019 -0.000007
2 C -1.492841 -0.043755 -0.027282 -0.000044 -0.000017 0.000014
3 C -0.075117 2.228319 0.015851 0.000000 0.000011 -0.000028
4 C 2.568783 2.334193 -0.064045 -0.000039 -0.000027 -0.000000
5 C 3.974566 0.094477 -0.099560 0.000124 -0.000112 0.000020
6 C 2.684796 -2.220204 -0.100034 -0.001239 0.001208 -0.000004
7 C 0.045429 -2.235521 -0.127707 -0.000133 0.000252 -0.000021
8 N -1.072207 -4.812994 -0.278679 0.000006 0.000025 0.000004
9 O -2.852181 -5.151222 -1.763128 -0.000004 0.000001 -0.000000
10 O -0.076535 -6.469460 1.042170 0.000016 -0.000015 0.000002
11 O 6.547687 0.026440 -0.134251 0.000015 0.000014 -0.000003
12 N -1.331536 4.741102 0.138660 -0.000006 -0.000017 0.000015
13 O -3.513289 4.854960 0.981479 0.000013 -0.000002 -0.000007
14 O -0.088492 6.591122 -0.594395 -0.000003 -0.000001 0.000002
15 H -5.203637 1.128796 -1.295261 -0.000001 -0.000000 0.000002
16 H -4.996278 0.525754 1.969639 -0.000002 -0.000005 -0.000000
17 H -5.037385 -2.060800 -0.231912 -0.000001 -0.000005 0.000004
18 H 3.468630 4.194189 -0.096628 0.000004 -0.000011 -0.000001
19 H 3.738465 -3.999803 -0.097441 0.001292 -0.001318 0.000008
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 1159.5 date: Thu Nov 12 21:40:34 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1129.4
Time prior to 1st pass: 1129.4
Total DFT energy = -754.983723496680
One electron energy = -2792.058761491289
Coulomb energy = 1245.672842995786
Exchange-Corr. energy = -95.870309986862
Nuclear repulsion energy = 887.272504985685
Numeric. integr. density = 102.000015944136
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000007 -0.000012 -0.000009
2 C -1.492841 -0.043755 -0.027282 0.000040 -0.000010 0.000016
3 C -0.075117 2.228319 0.015851 -0.000011 0.000034 -0.000029
4 C 2.568783 2.334193 -0.064045 0.000039 0.000027 0.000001
5 C 3.974566 0.094477 -0.099560 -0.000117 0.000111 0.000017
6 C 2.684796 -2.220204 -0.100034 0.001247 -0.001216 0.000024
7 C 0.045429 -2.235521 -0.127707 0.000142 -0.000243 -0.000019
8 N -1.072207 -4.812994 -0.278679 -0.000024 -0.000038 0.000004
9 O -2.852181 -5.151222 -1.763128 0.000016 0.000005 0.000006
10 O -0.076535 -6.469460 1.042170 -0.000003 0.000014 -0.000003
11 O 6.547687 0.026440 -0.134251 -0.000023 -0.000009 -0.000002
12 N -1.331536 4.741102 0.138660 -0.000005 -0.000021 0.000015
13 O -3.513289 4.854960 0.981479 -0.000006 -0.000001 0.000000
14 O -0.088492 6.591122 -0.594395 0.000007 0.000015 -0.000005
15 H -5.203637 1.128796 -1.295261 0.000004 0.000003 -0.000002
16 H -4.996278 0.525754 1.969639 0.000003 -0.000003 0.000004
17 H -5.037385 -2.060800 -0.231912 0.000002 -0.000000 0.000004
18 H 3.468630 4.194189 -0.096628 -0.000006 0.000014 0.000001
19 H 3.718465 -3.999803 -0.097441 -0.001297 0.001331 -0.000022
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 1166.2 date: Thu Nov 12 21:40:40 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1135.9
Time prior to 1st pass: 1135.9
Total DFT energy = -754.983716315405
One electron energy = -2792.066012902536
Coulomb energy = 1245.677226213423
Exchange-Corr. energy = -95.870911788154
Nuclear repulsion energy = 887.275982161862
Numeric. integr. density = 102.000015893362
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000001 0.000005 -0.000009
2 C -1.492841 -0.043755 -0.027282 -0.000016 0.000011 0.000017
3 C -0.075117 2.228319 0.015851 -0.000014 0.000022 -0.000028
4 C 2.568783 2.334193 -0.064045 -0.000045 -0.000029 0.000002
5 C 3.974566 0.094477 -0.099560 0.000142 -0.000158 0.000019
6 C 2.684796 -2.220204 -0.100034 0.001273 -0.002661 -0.000003
7 C 0.045429 -2.235521 -0.127707 -0.000002 0.000050 -0.000014
8 N -1.072207 -4.812994 -0.278679 -0.000045 0.000005 -0.000027
9 O -2.852181 -5.151222 -1.763128 0.000017 0.000007 0.000018
10 O -0.076535 -6.469460 1.042170 0.000001 -0.000034 0.000015
11 O 6.547687 0.026440 -0.134251 0.000021 0.000017 -0.000004
12 N -1.331536 4.741102 0.138660 0.000004 -0.000026 0.000013
13 O -3.513289 4.854960 0.981479 0.000005 -0.000000 -0.000005
14 O -0.088492 6.591122 -0.594395 -0.000003 0.000001 0.000002
15 H -5.203637 1.128796 -1.295261 0.000002 -0.000000 0.000001
16 H -4.996278 0.525754 1.969639 0.000001 -0.000005 0.000001
17 H -5.037385 -2.060800 -0.231912 0.000000 -0.000002 0.000005
18 H 3.468630 4.194189 -0.096628 0.000007 -0.000007 -0.000001
19 H 3.728465 -3.989803 -0.097441 -0.001346 0.002802 0.000000
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 1173.8 date: Thu Nov 12 21:40:48 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1143.4
Time prior to 1st pass: 1143.4
Total DFT energy = -754.983716490481
One electron energy = -2791.979697351622
Coulomb energy = 1245.633728067206
Exchange-Corr. energy = -95.867845757464
Nuclear repulsion energy = 887.230098551400
Numeric. integr. density = 102.000015946420
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000003 0.000002 -0.000007
2 C -1.492841 -0.043755 -0.027282 0.000011 -0.000034 0.000014
3 C -0.075117 2.228319 0.015851 0.000005 0.000023 -0.000028
4 C 2.568783 2.334193 -0.064045 0.000042 0.000029 -0.000001
5 C 3.974566 0.094477 -0.099560 -0.000138 0.000155 0.000018
6 C 2.684796 -2.220204 -0.100034 -0.001215 0.002611 0.000023
7 C 0.045429 -2.235521 -0.127707 0.000009 -0.000036 -0.000027
8 N -1.072207 -4.812994 -0.278679 0.000039 -0.000024 0.000048
9 O -2.852181 -5.151222 -1.763128 -0.000013 -0.000001 -0.000019
10 O -0.076535 -6.469460 1.042170 0.000008 0.000037 -0.000019
11 O 6.547687 0.026440 -0.134251 -0.000027 -0.000011 -0.000001
12 N -1.331536 4.741102 0.138660 0.000003 -0.000006 0.000010
13 O -3.513289 4.854960 0.981479 -0.000005 -0.000003 0.000001
14 O -0.088492 6.591122 -0.594395 -0.000001 0.000005 -0.000001
15 H -5.203637 1.128796 -1.295261 0.000001 0.000004 -0.000003
16 H -4.996278 0.525754 1.969639 0.000000 -0.000003 0.000004
17 H -5.037385 -2.060800 -0.231912 -0.000000 -0.000005 0.000003
18 H 3.468630 4.194189 -0.096628 -0.000009 0.000008 0.000001
19 H 3.728465 -4.009803 -0.097441 0.001294 -0.002748 -0.000014
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 1181.4 date: Thu Nov 12 21:40:56 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1150.9
Time prior to 1st pass: 1150.9
Total DFT energy = -754.983728897188
One electron energy = -2792.024001305167
Coulomb energy = 1245.656278010794
Exchange-Corr. energy = -95.869347040149
Nuclear repulsion energy = 887.253341437334
Numeric. integr. density = 102.000015889253
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000001 0.000007 -0.000005
2 C -1.492841 -0.043755 -0.027282 -0.000001 -0.000013 0.000068
3 C -0.075117 2.228319 0.015851 -0.000002 0.000023 -0.000032
4 C 2.568783 2.334193 -0.064045 -0.000000 -0.000001 0.000052
5 C 3.974566 0.094477 -0.099560 0.000010 -0.000008 0.000068
6 C 2.684796 -2.220204 -0.100034 -0.000005 0.000003 -0.000306
7 C 0.045429 -2.235521 -0.127707 -0.000005 -0.000010 0.000003
8 N -1.072207 -4.812994 -0.278679 0.000042 -0.000019 0.000014
9 O -2.852181 -5.151222 -1.763128 -0.000030 -0.000003 -0.000023
10 O -0.076535 -6.469460 1.042170 -0.000007 0.000033 -0.000023
11 O 6.547687 0.026440 -0.134251 -0.000010 0.000004 -0.000033
12 N -1.331536 4.741102 0.138660 -0.000006 -0.000016 0.000010
13 O -3.513289 4.854960 0.981479 0.000004 -0.000001 -0.000004
14 O -0.088492 6.591122 -0.594395 0.000001 0.000007 -0.000001
15 H -5.203637 1.128796 -1.295261 0.000002 0.000002 -0.000001
16 H -4.996278 0.525754 1.969639 -0.000001 -0.000004 0.000005
17 H -5.037385 -2.060800 -0.231912 -0.000001 -0.000007 0.000003
18 H 3.468630 4.194189 -0.096628 -0.000000 0.000001 -0.000005
19 H 3.728465 -3.999803 -0.087441 0.000014 0.000002 0.000214
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 1187.1 date: Thu Nov 12 21:41:01 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1156.5
Time prior to 1st pass: 1156.5
Total DFT energy = -754.983728557280
One electron energy = -2792.021426065276
Coulomb energy = 1245.654577032147
Exchange-Corr. energy = -95.869398368472
Nuclear repulsion energy = 887.252518844320
Numeric. integr. density = 102.000015918922
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000003 0.000001 -0.000011
2 C -1.492841 -0.043755 -0.027282 -0.000003 -0.000012 -0.000038
3 C -0.075117 2.228319 0.015851 -0.000012 0.000022 -0.000024
4 C 2.568783 2.334193 -0.064045 0.000002 0.000001 -0.000052
5 C 3.974566 0.094477 -0.099560 -0.000002 0.000001 -0.000031
6 C 2.684796 -2.220204 -0.100034 0.000004 0.000022 0.000326
7 C 0.045429 -2.235521 -0.127707 0.000017 0.000020 -0.000044
8 N -1.072207 -4.812994 -0.278679 -0.000048 0.000001 0.000006
9 O -2.852181 -5.151222 -1.763128 0.000035 0.000010 0.000022
10 O -0.076535 -6.469460 1.042170 0.000016 -0.000030 0.000017
11 O 6.547687 0.026440 -0.134251 0.000002 0.000001 0.000028
12 N -1.331536 4.741102 0.138660 0.000002 -0.000017 0.000016
13 O -3.513289 4.854960 0.981479 -0.000000 -0.000003 -0.000002
14 O -0.088492 6.591122 -0.594395 0.000000 0.000003 0.000000
15 H -5.203637 1.128796 -1.295261 0.000000 0.000002 -0.000000
16 H -4.996278 0.525754 1.969639 0.000003 -0.000004 -0.000001
17 H -5.037385 -2.060800 -0.231912 0.000002 0.000001 0.000005
18 H 3.468630 4.194189 -0.096628 -0.000001 0.000002 0.000005
19 H 3.728465 -3.999803 -0.107441 -0.000011 -0.000021 -0.000228
20 H 7.186600 1.763768 -0.131118 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 1192.8 date: Thu Nov 12 21:41:07 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1162.0
Time prior to 1st pass: 1162.0
Total DFT energy = -754.983724594560
One electron energy = -2791.984671758218
Coulomb energy = 1245.640057021287
Exchange-Corr. energy = -95.868503976753
Nuclear repulsion energy = 887.229394119124
Numeric. integr. density = 102.000015835829
Total iterative time = 3.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000004 0.000002 -0.000009
2 C -1.492841 -0.043755 -0.027282 0.000007 -0.000007 0.000016
3 C -0.075117 2.228319 0.015851 -0.000019 0.000004 -0.000023
4 C 2.568783 2.334193 -0.064045 0.000038 -0.000011 -0.000001
5 C 3.974566 0.094477 -0.099560 -0.000276 -0.000472 0.000018
6 C 2.684796 -2.220204 -0.100034 -0.000076 0.000027 0.000012
7 C 0.045429 -2.235521 -0.127707 0.000015 -0.000006 -0.000023
8 N -1.072207 -4.812994 -0.278679 0.000019 -0.000024 0.000039
9 O -2.852181 -5.151222 -1.763128 -0.000012 0.000002 -0.000014
10 O -0.076535 -6.469460 1.042170 -0.000005 0.000016 -0.000015
11 O 6.547687 0.026440 -0.134251 -0.000817 -0.000958 0.000002
12 N -1.331536 4.741102 0.138660 0.000067 0.000022 -0.000016
13 O -3.513289 4.854960 0.981479 -0.000030 -0.000007 0.000010
14 O -0.088492 6.591122 -0.594395 -0.000021 -0.000024 0.000012
15 H -5.203637 1.128796 -1.295261 -0.000001 0.000004 -0.000003
16 H -4.996278 0.525754 1.969639 -0.000001 -0.000003 0.000005
17 H -5.037385 -2.060800 -0.231912 -0.000001 -0.000005 0.000004
18 H 3.468630 4.194189 -0.096628 -0.000010 0.000017 -0.000000
19 H 3.728465 -3.999803 -0.097441 -0.000001 -0.000002 -0.000007
20 H 7.196600 1.763768 -0.131118 0.001118 0.001424 -0.000006
atom: 20 xyz: 1(-) wall time: 1199.5 date: Thu Nov 12 21:41:14 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1168.5
Time prior to 1st pass: 1168.5
Total DFT energy = -754.983724573136
One electron energy = -2792.060924758222
Coulomb energy = 1245.670888935173
Exchange-Corr. energy = -95.870234254933
Nuclear repulsion energy = 887.276545504847
Numeric. integr. density = 102.000015997263
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000010 0.000007 -0.000006
2 C -1.492841 -0.043755 -0.027282 -0.000012 -0.000019 0.000014
3 C -0.075117 2.228319 0.015851 0.000011 0.000045 -0.000033
4 C 2.568783 2.334193 -0.064045 -0.000037 0.000009 0.000001
5 C 3.974566 0.094477 -0.099560 0.000289 0.000472 0.000019
6 C 2.684796 -2.220204 -0.100034 0.000086 -0.000015 0.000009
7 C 0.045429 -2.235521 -0.127707 -0.000007 0.000015 -0.000021
8 N -1.072207 -4.812994 -0.278679 -0.000008 -0.000004 -0.000001
9 O -2.852181 -5.151222 -1.763128 0.000008 0.000004 0.000006
10 O -0.076535 -6.469460 1.042170 0.000008 -0.000004 0.000002
11 O 6.547687 0.026440 -0.134251 0.000794 0.000968 -0.000006
12 N -1.331536 4.741102 0.138660 -0.000083 -0.000062 0.000047
13 O -3.513289 4.854960 0.981479 0.000037 0.000004 -0.000017
14 O -0.088492 6.591122 -0.594395 0.000027 0.000040 -0.000016
15 H -5.203637 1.128796 -1.295261 0.000003 -0.000001 0.000001
16 H -4.996278 0.525754 1.969639 0.000002 -0.000006 -0.000001
17 H -5.037385 -2.060800 -0.231912 0.000001 -0.000003 0.000004
18 H 3.468630 4.194189 -0.096628 0.000008 -0.000014 0.000001
19 H 3.728465 -3.999803 -0.097441 -0.000005 -0.000003 -0.000007
20 H 7.176600 1.763768 -0.131118 -0.001112 -0.001432 0.000003
atom: 20 xyz: 2(+) wall time: 1206.1 date: Thu Nov 12 21:41:20 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1175.0
Time prior to 1st pass: 1175.0
Total DFT energy = -754.983709607814
One electron energy = -2791.977722955363
Coulomb energy = 1245.633645665331
Exchange-Corr. energy = -95.867259689097
Nuclear repulsion energy = 887.227627371315
Numeric. integr. density = 102.000015586840
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000014 -0.000003 -0.000011
2 C -1.492841 -0.043755 -0.027282 -0.000011 -0.000019 0.000016
3 C -0.075117 2.228319 0.015851 -0.000006 0.000025 -0.000026
4 C 2.568783 2.334193 -0.064045 0.000064 0.000035 -0.000000
5 C 3.974566 0.094477 -0.099560 0.000045 -0.000038 0.000017
6 C 2.684796 -2.220204 -0.100034 0.000015 0.000042 0.000010
7 C 0.045429 -2.235521 -0.127707 0.000024 -0.000017 -0.000015
8 N -1.072207 -4.812994 -0.278679 -0.000054 0.000003 -0.000034
9 O -2.852181 -5.151222 -1.763128 0.000026 0.000007 0.000020
10 O -0.076535 -6.469460 1.042170 0.000021 -0.000013 0.000016
11 O 6.547687 0.026440 -0.134251 -0.001508 -0.004112 -0.000009
12 N -1.331536 4.741102 0.138660 0.000013 0.000012 0.000005
13 O -3.513289 4.854960 0.981479 -0.000011 -0.000008 0.000003
14 O -0.088492 6.591122 -0.594395 -0.000005 -0.000004 0.000001
15 H -5.203637 1.128796 -1.295261 0.000003 0.000004 -0.000001
16 H -4.996278 0.525754 1.969639 0.000002 -0.000002 0.000005
17 H -5.037385 -2.060800 -0.231912 0.000003 -0.000001 0.000005
18 H 3.468630 4.194189 -0.096628 -0.000012 -0.000004 0.000001
19 H 3.728465 -3.999803 -0.097441 -0.000001 0.000001 -0.000007
20 H 7.186600 1.773768 -0.131118 0.001406 0.004094 0.000006
atom: 20 xyz: 2(-) wall time: 1213.7 date: Thu Nov 12 21:41:28 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1182.5
Time prior to 1st pass: 1182.5
Total DFT energy = -754.983709242638
One electron energy = -2792.068515997937
Coulomb energy = 1245.677764849801
Exchange-Corr. energy = -95.871501648496
Nuclear repulsion energy = 887.278543553994
Numeric. integr. density = 102.000016289613
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 0.000007 0.000011 -0.000005
2 C -1.492841 -0.043755 -0.027282 0.000004 -0.000011 0.000014
3 C -0.075117 2.228319 0.015851 -0.000003 0.000024 -0.000030
4 C 2.568783 2.334193 -0.064045 -0.000059 -0.000037 0.000001
5 C 3.974566 0.094477 -0.099560 -0.000040 0.000029 0.000020
6 C 2.684796 -2.220204 -0.100034 -0.000008 -0.000027 0.000011
7 C 0.045429 -2.235521 -0.127707 -0.000008 0.000025 -0.000027
8 N -1.072207 -4.812994 -0.278679 0.000049 -0.000024 0.000057
9 O -2.852181 -5.151222 -1.763128 -0.000022 -0.000001 -0.000021
10 O -0.076535 -6.469460 1.042170 -0.000013 0.000018 -0.000022
11 O 6.547687 0.026440 -0.134251 0.001566 0.004261 0.000005
12 N -1.331536 4.741102 0.138660 -0.000025 -0.000050 0.000025
13 O -3.513289 4.854960 0.981479 0.000013 0.000004 -0.000008
14 O -0.088492 6.591122 -0.594395 0.000012 0.000022 -0.000005
15 H -5.203637 1.128796 -1.295261 -0.000000 0.000000 -0.000001
16 H -4.996278 0.525754 1.969639 -0.000001 -0.000006 -0.000000
17 H -5.037385 -2.060800 -0.231912 -0.000002 -0.000006 0.000004
18 H 3.468630 4.194189 -0.096628 0.000010 0.000008 -0.000001
19 H 3.728465 -3.999803 -0.097441 -0.000005 -0.000006 -0.000007
20 H 7.186600 1.753768 -0.131118 -0.001475 -0.004235 -0.000010
atom: 20 xyz: 3(+) wall time: 1221.3 date: Thu Nov 12 21:41:36 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1189.9
Time prior to 1st pass: 1189.9
Total DFT energy = -754.983730057970
One electron energy = -2792.022893924004
Coulomb energy = 1245.655524748559
Exchange-Corr. energy = -95.869394717437
Nuclear repulsion energy = 887.253033834912
Numeric. integr. density = 102.000015841489
Total iterative time = 2.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000001 0.000008 -0.000007
2 C -1.492841 -0.043755 -0.027282 -0.000003 -0.000009 0.000015
3 C -0.075117 2.228319 0.015851 0.000007 0.000024 -0.000036
4 C 2.568783 2.334193 -0.064045 -0.000006 -0.000004 -0.000011
5 C 3.974566 0.094477 -0.099560 -0.000003 0.000012 -0.000010
6 C 2.684796 -2.220204 -0.100034 0.000008 0.000003 0.000037
7 C 0.045429 -2.235521 -0.127707 -0.000001 0.000011 -0.000003
8 N -1.072207 -4.812994 -0.278679 0.000014 -0.000017 0.000025
9 O -2.852181 -5.151222 -1.763128 -0.000008 0.000003 -0.000009
10 O -0.076535 -6.469460 1.042170 -0.000000 0.000007 -0.000008
11 O 6.547687 0.026440 -0.134251 -0.000003 -0.000022 -0.000055
12 N -1.331536 4.741102 0.138660 -0.000038 -0.000038 0.000029
13 O -3.513289 4.854960 0.981479 0.000024 -0.000000 -0.000011
14 O -0.088492 6.591122 -0.594395 0.000011 0.000018 -0.000007
15 H -5.203637 1.128796 -1.295261 0.000001 -0.000000 0.000000
16 H -4.996278 0.525754 1.969639 0.000002 -0.000006 -0.000001
17 H -5.037385 -2.060800 -0.231912 -0.000000 -0.000004 0.000004
18 H 3.468630 4.194189 -0.096628 -0.000000 -0.000000 0.000004
19 H 3.728465 -3.999803 -0.097441 -0.000001 -0.000005 -0.000013
20 H 7.186600 1.763768 -0.121118 -0.000000 0.000019 0.000056
atom: 20 xyz: 3(-) wall time: 1227.1 date: Thu Nov 12 21:41:41 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Caching 1-el integrals
Time after variat. SCF: 1195.6
Time prior to 1st pass: 1195.6
Total DFT energy = -754.983729962158
One electron energy = -2792.022524588462
Coulomb energy = 1245.655387022451
Exchange-Corr. energy = -95.869377964150
Nuclear repulsion energy = 887.252785568003
Numeric. integr. density = 102.000015984406
Total iterative time = 2.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.341121 -0.141698 0.110262 -0.000002 -0.000002 -0.000008
2 C -1.492841 -0.043755 -0.027282 -0.000001 -0.000013 0.000015
3 C -0.075117 2.228319 0.015851 -0.000008 0.000017 -0.000020
4 C 2.568783 2.334193 -0.064045 0.000000 0.000002 0.000011
5 C 3.974566 0.094477 -0.099560 0.000001 -0.000005 0.000048
6 C 2.684796 -2.220204 -0.100034 0.000006 0.000010 -0.000017
7 C 0.045429 -2.235521 -0.127707 0.000003 0.000002 -0.000035
8 N -1.072207 -4.812994 -0.278679 -0.000050 0.000015 -0.000035
9 O -2.852181 -5.151222 -1.763128 0.000027 0.000004 0.000021
10 O -0.076535 -6.469460 1.042170 0.000021 -0.000019 0.000018
11 O 6.547687 0.026440 -0.134251 -0.000009 0.000005 0.000052
12 N -1.331536 4.741102 0.138660 0.000033 0.000002 -0.000002
13 O -3.513289 4.854960 0.981479 -0.000016 -0.000003 0.000004
14 O -0.088492 6.591122 -0.594395 -0.000012 -0.000010 0.000007
15 H -5.203637 1.128796 -1.295261 0.000001 0.000003 -0.000001
16 H -4.996278 0.525754 1.969639 -0.000000 -0.000003 0.000003
17 H -5.037385 -2.060800 -0.231912 0.000001 0.000000 0.000005
18 H 3.468630 4.194189 -0.096628 -0.000002 -0.000001 -0.000004
19 H 3.728465 -3.999803 -0.097441 -0.000000 -0.000007 -0.000001
20 H 7.186600 1.763768 -0.141118 0.000008 0.000003 -0.000060
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4575 0.0062 0.0093 -0.1963 -0.0036 0.0044 -0.0174 -0.0140
2 0.0062 0.5849 0.0098 -0.0107 -0.0820 -0.0009 -0.0280 0.0065
3 0.0093 0.0098 0.5227 0.0051 -0.0031 -0.0649 -0.0014 0.0022
4 -0.1963 -0.0107 0.0051 0.6084 0.0031 -0.0139 -0.1679 -0.1014
5 -0.0036 -0.0820 -0.0031 0.0031 0.5775 0.0172 -0.0644 -0.2188
6 0.0044 -0.0009 -0.0649 -0.0139 0.0172 0.1538 -0.0002 -0.0075
7 -0.0174 -0.0280 -0.0014 -0.1679 -0.0644 -0.0002 0.6574 0.0886
8 -0.0140 0.0065 0.0022 -0.1014 -0.2188 -0.0075 0.0886 0.5231
9 -0.0001 0.0016 0.0015 0.0029 -0.0052 -0.0571 -0.0295 -0.0000
10 0.0033 0.0014 0.0001 -0.0205 -0.0578 -0.0004 -0.3227 -0.0029
11 -0.0001 -0.0069 -0.0014 -0.0265 0.0211 0.0013 -0.0433 -0.1031
12 -0.0002 -0.0015 0.0046 -0.0003 0.0019 0.0044 0.0062 0.0004
13 -0.0018 -0.0003 -0.0003 0.0022 0.0027 0.0007 -0.0211 0.0289
14 -0.0003 -0.0005 -0.0007 0.0016 -0.0607 -0.0009 0.0676 0.0236
15 -0.0001 0.0008 -0.0005 0.0003 -0.0002 0.0003 0.0024 0.0009
16 0.0040 -0.0003 -0.0001 -0.0262 0.0549 0.0006 -0.0391 -0.0227
17 0.0012 -0.0043 -0.0001 0.0247 0.0267 -0.0008 -0.0191 -0.0159
18 0.0006 -0.0007 0.0057 0.0002 -0.0000 0.0041 0.0007 -0.0018
19 -0.0194 0.0259 0.0014 -0.1728 0.0640 0.0062 0.0433 0.0236
20 0.0113 0.0031 0.0021 0.1037 -0.2090 -0.0125 -0.0162 -0.0549
21 0.0024 -0.0016 0.0054 0.0008 -0.0099 -0.0551 0.0025 0.0008
22 0.0000 0.0007 -0.0012 0.0220 0.0071 0.0015 -0.0015 0.0075
23 -0.0019 0.0015 -0.0014 -0.0017 -0.0325 0.0014 0.0028 -0.0002
24 0.0017 0.0006 -0.0049 0.0011 -0.0044 -0.0020 0.0020 0.0011
25 -0.0025 0.0014 0.0016 -0.0074 0.0014 -0.0010 -0.0007 -0.0017
26 0.0027 -0.0034 -0.0034 0.0006 -0.0003 -0.0009 0.0001 0.0005
27 0.0012 -0.0016 0.0004 -0.0009 0.0037 0.0004 -0.0008 -0.0012
28 -0.0002 0.0004 0.0001 -0.0020 -0.0023 0.0007 -0.0001 -0.0021
29 0.0008 -0.0005 0.0008 -0.0074 -0.0016 0.0010 -0.0010 -0.0026
30 -0.0011 -0.0004 0.0005 0.0033 0.0008 0.0017 -0.0014 -0.0005
31 -0.0017 0.0015 0.0010 -0.0017 -0.0004 -0.0008 0.0047 0.0044
32 0.0012 0.0010 0.0003 0.0011 0.0070 0.0002 -0.0048 -0.0077
33 -0.0002 -0.0011 -0.0011 -0.0001 -0.0001 -0.0012 -0.0012 -0.0009
34 -0.0021 0.0045 0.0003 0.0244 -0.0036 -0.0026 -0.0934 -0.0029
35 0.0036 -0.0016 -0.0003 0.0030 -0.0335 0.0007 0.0016 -0.0941
36 -0.0001 -0.0017 -0.0058 -0.0018 -0.0033 -0.0012 -0.0047 -0.0019
37 0.0006 -0.0063 -0.0006 -0.0075 -0.0033 0.0011 -0.0420 0.0269
38 -0.0018 -0.0096 -0.0002 -0.0017 -0.0002 -0.0001 0.0358 0.0042
39 -0.0006 -0.0007 -0.0008 0.0004 0.0033 -0.0001 0.0199 -0.0063
40 -0.0010 -0.0010 0.0001 -0.0012 0.0030 0.0002 0.0149 -0.0063
41 -0.0014 -0.0000 0.0003 0.0089 -0.0009 0.0002 -0.0178 -0.0625
42 0.0007 0.0009 0.0019 -0.0016 -0.0002 0.0024 0.0036 0.0141
43 -0.0831 0.0631 -0.0723 -0.0142 0.0203 -0.0200 -0.0006 -0.0011
44 0.0600 -0.1387 0.1125 0.0002 0.0013 -0.0035 0.0048 0.0028
45 -0.0722 0.1104 -0.1609 0.0021 -0.0036 0.0028 -0.0011 -0.0011
46 -0.0650 0.0252 0.0726 -0.0131 0.0114 0.0277 -0.0004 -0.0010
47 0.0223 -0.0672 -0.0768 0.0005 -0.0010 0.0018 0.0007 -0.0007
48 0.0696 -0.0762 -0.2524 0.0025 0.0010 0.0019 0.0016 0.0005
49 -0.0773 -0.0801 -0.0154 -0.0083 -0.0305 -0.0047 -0.0070 0.0009
50 -0.0839 -0.2814 -0.0396 -0.0016 0.0021 0.0009 -0.0009 -0.0021
51 -0.0170 -0.0398 -0.0565 0.0022 0.0031 -0.0020 0.0006 0.0008
52 -0.0000 -0.0015 -0.0002 -0.0053 0.0028 0.0008 -0.0088 -0.0267
53 -0.0003 0.0001 -0.0000 0.0009 0.0030 0.0001 -0.0022 0.0025
54 -0.0000 0.0006 0.0006 0.0002 -0.0002 0.0046 0.0011 -0.0001
55 0.0005 0.0015 0.0001 -0.0042 -0.0003 -0.0001 0.0006 -0.0011
56 0.0001 0.0002 -0.0001 -0.0014 0.0022 0.0001 -0.0009 -0.0001
57 0.0001 0.0003 0.0003 0.0001 -0.0000 0.0053 0.0005 0.0000
58 0.0007 -0.0002 -0.0002 0.0010 0.0006 0.0001 -0.0015 -0.0020
59 -0.0010 -0.0007 -0.0003 -0.0008 -0.0004 0.0001 -0.0002 0.0001
60 0.0000 0.0005 0.0001 -0.0001 0.0002 0.0000 0.0008 0.0004
9 10 11 12 13 14 15 16
1 -0.0001 0.0033 -0.0001 -0.0002 -0.0018 -0.0003 -0.0001 0.0040
2 0.0016 0.0014 -0.0069 -0.0015 -0.0003 -0.0005 0.0008 -0.0003
3 0.0015 0.0001 -0.0014 0.0046 -0.0003 -0.0007 -0.0005 -0.0001
4 0.0029 -0.0205 -0.0265 -0.0003 0.0022 0.0016 0.0003 -0.0262
5 -0.0052 -0.0578 0.0211 0.0019 0.0027 -0.0607 -0.0002 0.0549
6 -0.0571 -0.0004 0.0013 0.0044 0.0007 -0.0009 0.0003 0.0006
7 -0.0295 -0.3227 -0.0433 0.0062 -0.0211 0.0676 0.0024 -0.0391
8 -0.0000 -0.0029 -0.1031 0.0004 0.0289 0.0236 0.0009 -0.0227
9 0.1339 0.0089 0.0027 -0.0489 0.0003 -0.0015 -0.0031 0.0004
10 0.0089 0.6767 0.0071 -0.0145 -0.1708 0.0571 0.0015 0.0505
11 0.0027 0.0071 0.7119 0.0008 0.1188 -0.2778 -0.0042 -0.0106
12 -0.0489 -0.0145 0.0008 0.1060 0.0025 -0.0011 -0.0537 -0.0017
13 0.0003 -0.1708 0.1188 0.0025 0.7003 0.0089 -0.0070 -0.1515
14 -0.0015 0.0571 -0.2778 -0.0011 0.0089 0.6948 0.0047 -0.0520
15 -0.0031 0.0015 -0.0042 -0.0537 -0.0070 0.0047 0.1357 0.0024
16 0.0004 0.0505 -0.0106 -0.0017 -0.1515 -0.0520 0.0024 0.6949
17 0.0001 0.0163 -0.0464 -0.0010 -0.1111 -0.2841 -0.0009 -0.0164
18 -0.0000 0.0002 -0.0007 0.0036 -0.0009 -0.0003 -0.0567 0.0012
19 -0.0025 -0.0383 0.0163 0.0014 -0.0213 -0.0682 -0.0040 -0.3349
20 0.0014 0.0203 -0.0122 -0.0016 -0.0290 0.0251 0.0009 -0.0107
21 0.0021 -0.0004 -0.0001 -0.0004 -0.0003 -0.0011 -0.0021 -0.0036
22 -0.0013 -0.0017 0.0010 0.0004 -0.0068 0.0027 -0.0006 -0.0203
23 -0.0016 0.0035 -0.0007 -0.0002 -0.0007 0.0056 -0.0005 -0.0270
24 0.0061 -0.0011 0.0013 -0.0012 -0.0004 -0.0008 0.0077 0.0031
25 0.0015 0.0004 -0.0001 -0.0002 0.0008 -0.0018 0.0020 0.0025
26 -0.0000 -0.0016 0.0008 0.0000 -0.0005 -0.0013 0.0009 0.0017
27 -0.0003 0.0001 -0.0002 0.0001 -0.0005 0.0015 -0.0001 0.0014
28 0.0002 0.0010 -0.0006 -0.0003 0.0021 0.0001 -0.0001 -0.0069
29 -0.0013 0.0009 -0.0000 0.0001 0.0017 -0.0009 -0.0007 0.0020
30 -0.0007 0.0003 -0.0003 0.0001 -0.0006 0.0009 -0.0006 -0.0039
31 -0.0010 -0.0412 0.0045 0.0009 -0.3249 0.0344 0.0041 -0.0388
32 0.0001 0.0386 0.0028 -0.0008 -0.0212 -0.0988 -0.0002 -0.0487
33 0.0073 0.0012 0.0005 0.0080 0.0051 -0.0004 -0.0387 -0.0001
34 -0.0039 -0.0233 0.0358 0.0029 -0.0068 -0.0059 0.0008 -0.0007
35 -0.0005 0.0306 -0.0046 -0.0020 0.0005 0.0084 -0.0007 -0.0038
36 -0.0705 -0.0020 0.0018 -0.0006 0.0004 -0.0004 0.0072 0.0006
37 0.0197 0.0036 0.0039 -0.0003 -0.0005 0.0043 -0.0013 -0.0010
38 -0.0102 -0.0001 -0.0067 -0.0007 0.0013 -0.0002 0.0003 0.0006
39 0.0110 -0.0009 -0.0030 0.0021 0.0005 0.0007 -0.0005 0.0000
40 0.0018 -0.0105 0.0069 -0.0010 0.0021 -0.0002 0.0004 0.0006
41 0.0160 -0.0024 -0.0036 0.0016 -0.0014 -0.0028 -0.0001 -0.0008
42 0.0143 0.0027 -0.0013 0.0014 0.0004 0.0009 -0.0006 -0.0002
43 -0.0002 -0.0023 0.0009 0.0010 -0.0003 0.0020 -0.0002 -0.0006
44 -0.0020 -0.0008 -0.0021 0.0004 0.0010 -0.0006 0.0001 0.0017
45 0.0009 -0.0005 0.0008 0.0001 0.0001 0.0003 0.0000 0.0008
46 -0.0012 -0.0016 0.0007 -0.0010 0.0002 0.0010 0.0002 -0.0013
47 -0.0008 0.0005 -0.0010 -0.0004 0.0006 0.0001 -0.0001 0.0001
48 0.0007 0.0001 -0.0008 -0.0002 -0.0000 -0.0005 -0.0001 -0.0001
49 0.0000 -0.0003 -0.0013 0.0002 0.0003 0.0007 -0.0001 -0.0008
50 -0.0000 0.0004 0.0010 -0.0001 -0.0007 0.0010 0.0001 -0.0002
51 0.0014 0.0001 0.0000 0.0004 -0.0001 -0.0006 0.0000 -0.0000
52 0.0001 -0.1068 -0.1090 0.0035 0.0089 0.0152 -0.0002 -0.0004
53 0.0003 -0.1122 -0.2735 0.0027 -0.0125 -0.0156 0.0005 0.0046
54 0.0024 0.0033 0.0028 -0.0300 -0.0002 -0.0008 0.0040 0.0002
55 0.0001 -0.0039 -0.0027 -0.0000 0.0120 -0.0111 0.0001 -0.1243
56 0.0000 -0.0043 -0.0029 0.0002 0.0140 -0.0157 0.0000 0.1244
57 -0.0004 -0.0001 -0.0001 0.0052 0.0006 -0.0004 0.0050 -0.0005
58 0.0005 0.0038 -0.0010 -0.0001 -0.0282 -0.0472 -0.0001 -0.0081
59 0.0002 0.0062 0.0036 -0.0001 0.0042 -0.0034 -0.0001 0.0011
60 -0.0008 -0.0003 -0.0003 -0.0011 -0.0002 0.0009 -0.0029 0.0001
17 18 19 20 21 22 23 24
1 0.0012 0.0006 -0.0194 0.0113 0.0024 0.0000 -0.0019 0.0017
2 -0.0043 -0.0007 0.0259 0.0031 -0.0016 0.0007 0.0015 0.0006
3 -0.0001 0.0057 0.0014 0.0021 0.0054 -0.0012 -0.0014 -0.0049
4 0.0247 0.0002 -0.1728 0.1037 0.0008 0.0220 -0.0017 0.0011
5 0.0267 -0.0000 0.0640 -0.2090 -0.0099 0.0071 -0.0325 -0.0044
6 -0.0008 0.0041 0.0062 -0.0125 -0.0551 0.0015 0.0014 -0.0020
7 -0.0191 0.0007 0.0433 -0.0162 0.0025 -0.0015 0.0028 0.0020
8 -0.0159 -0.0018 0.0236 -0.0549 0.0008 0.0075 -0.0002 0.0011
9 0.0001 -0.0000 -0.0025 0.0014 0.0021 -0.0013 -0.0016 0.0061
10 0.0163 0.0002 -0.0383 0.0203 -0.0004 -0.0017 0.0035 -0.0011
11 -0.0464 -0.0007 0.0163 -0.0122 -0.0001 0.0010 -0.0007 0.0013
12 -0.0010 0.0036 0.0014 -0.0016 -0.0004 0.0004 -0.0002 -0.0012
13 -0.1111 -0.0009 -0.0213 -0.0290 -0.0003 -0.0068 -0.0007 -0.0004
14 -0.2841 -0.0003 -0.0682 0.0251 -0.0011 0.0027 0.0056 -0.0008
15 -0.0009 -0.0567 -0.0040 0.0009 -0.0021 -0.0006 -0.0005 0.0077
16 -0.0164 0.0012 -0.3349 -0.0107 -0.0036 -0.0203 -0.0270 0.0031
17 0.7088 0.0031 0.0334 -0.1052 0.0031 -0.0379 -0.0061 0.0031
18 0.0031 0.1096 0.0002 0.0024 -0.0481 -0.0036 -0.0034 -0.0007
19 0.0334 0.0002 0.6582 -0.0688 0.0213 -0.0995 -0.0061 0.0089
20 -0.1052 0.0024 -0.0688 0.5156 0.0044 0.0006 -0.1006 -0.0063
21 0.0031 -0.0481 0.0213 0.0044 0.1433 0.0086 -0.0021 -0.0640
22 -0.0379 -0.0036 -0.0995 0.0006 0.0086 0.6070 -0.0212 0.3109
23 -0.0061 -0.0034 -0.0061 -0.1006 -0.0021 -0.0212 0.6081 -0.1196
24 0.0031 -0.0007 0.0089 -0.0063 -0.0640 0.3109 -0.1196 0.5037
25 -0.0018 0.0002 -0.0208 -0.0263 -0.0280 -0.3318 -0.0598 -0.2147
26 -0.0061 -0.0010 -0.0346 -0.0013 -0.0198 -0.0767 -0.1339 -0.0478
27 -0.0040 0.0021 -0.0270 -0.0124 -0.0000 -0.2127 -0.0408 -0.2410
28 -0.0032 0.0012 0.0177 0.0023 -0.0031 -0.1621 0.1055 -0.1059
29 -0.0042 0.0026 0.0142 -0.0525 0.0278 0.1155 -0.3434 0.1765
30 -0.0018 0.0003 -0.0070 0.0248 0.0076 -0.1066 0.1665 -0.2044
31 -0.0137 0.0004 0.0042 -0.0009 0.0012 -0.0043 0.0080 -0.0050
32 0.0003 0.0004 0.0023 -0.0058 -0.0001 0.0031 -0.0007 0.0044
33 0.0005 0.0052 0.0010 -0.0013 0.0050 -0.0114 0.0053 -0.0108
34 -0.0007 -0.0002 0.0001 -0.0069 0.0014 0.0019 0.0034 -0.0012
35 -0.0020 -0.0001 -0.0036 -0.0023 -0.0012 -0.0036 -0.0024 -0.0022
36 0.0011 -0.0017 -0.0013 0.0003 0.0071 -0.0030 0.0015 -0.0013
37 -0.0010 -0.0000 -0.0008 0.0008 -0.0007 -0.0057 0.0002 -0.0047
38 0.0007 0.0000 0.0007 0.0003 -0.0000 -0.0005 0.0013 -0.0008
39 -0.0001 0.0003 0.0007 -0.0009 -0.0008 0.0017 -0.0006 0.0014
40 0.0014 0.0002 -0.0002 0.0018 0.0000 -0.0031 0.0001 -0.0025
41 0.0003 0.0000 0.0008 -0.0025 -0.0005 -0.0005 0.0026 -0.0027
42 -0.0004 0.0002 0.0009 -0.0001 -0.0012 0.0012 -0.0006 0.0009
43 -0.0009 0.0008 -0.0072 0.0010 0.0007 -0.0095 0.0032 -0.0107
44 0.0003 0.0002 0.0003 -0.0004 -0.0011 0.0119 -0.0066 0.0119
45 -0.0010 -0.0002 -0.0011 0.0005 -0.0007 0.0009 -0.0003 0.0004
46 -0.0011 -0.0014 -0.0046 0.0002 0.0007 -0.0036 0.0005 -0.0030
47 -0.0006 -0.0001 -0.0001 0.0020 0.0003 -0.0023 -0.0012 -0.0026
48 0.0011 -0.0002 0.0008 -0.0003 -0.0003 -0.0028 0.0014 -0.0026
49 0.0003 -0.0001 0.0022 -0.0017 0.0019 -0.0209 0.0080 -0.0187
50 -0.0009 0.0000 -0.0020 0.0009 0.0002 0.0019 0.0012 -0.0031
51 -0.0006 -0.0000 -0.0006 -0.0003 -0.0012 0.0101 -0.0033 0.0100
52 0.0035 0.0001 -0.0014 0.0004 -0.0000 -0.0007 -0.0000 -0.0006
53 -0.0023 0.0000 0.0007 -0.0002 -0.0000 -0.0001 -0.0011 0.0002
54 -0.0003 0.0053 -0.0005 0.0002 -0.0006 0.0008 -0.0003 0.0005
55 0.1212 -0.0014 -0.0138 0.0247 -0.0001 0.0015 0.0031 -0.0000
56 -0.2636 -0.0013 -0.0006 0.0043 0.0006 -0.0042 0.0014 -0.0038
57 -0.0010 -0.0316 -0.0011 -0.0015 0.0024 0.0045 -0.0010 0.0004
58 0.0021 0.0002 0.0011 -0.0010 -0.0001 0.0014 -0.0010 0.0020
59 0.0034 -0.0000 0.0016 -0.0021 0.0006 -0.0052 0.0014 -0.0046
60 -0.0003 0.0027 -0.0002 0.0004 0.0016 0.0032 -0.0016 0.0030
25 26 27 28 29 30 31 32
1 -0.0025 0.0027 0.0012 -0.0002 0.0008 -0.0011 -0.0017 0.0012
2 0.0014 -0.0034 -0.0016 0.0004 -0.0005 -0.0004 0.0015 0.0010
3 0.0016 -0.0034 0.0004 0.0001 0.0008 0.0005 0.0010 0.0003
4 -0.0074 0.0006 -0.0009 -0.0020 -0.0074 0.0033 -0.0017 0.0011
5 0.0014 -0.0003 0.0037 -0.0023 -0.0016 0.0008 -0.0004 0.0070
6 -0.0010 -0.0009 0.0004 0.0007 0.0010 0.0017 -0.0008 0.0002
7 -0.0007 0.0001 -0.0008 -0.0001 -0.0010 -0.0014 0.0047 -0.0048
8 -0.0017 0.0005 -0.0012 -0.0021 -0.0026 -0.0005 0.0044 -0.0077
9 0.0015 -0.0000 -0.0003 0.0002 -0.0013 -0.0007 -0.0010 0.0001
10 0.0004 -0.0016 0.0001 0.0010 0.0009 0.0003 -0.0412 0.0386
11 -0.0001 0.0008 -0.0002 -0.0006 -0.0000 -0.0003 0.0045 0.0028
12 -0.0002 0.0000 0.0001 -0.0003 0.0001 0.0001 0.0009 -0.0008
13 0.0008 -0.0005 -0.0005 0.0021 0.0017 -0.0006 -0.3249 -0.0212
14 -0.0018 -0.0013 0.0015 0.0001 -0.0009 0.0009 0.0344 -0.0988
15 0.0020 0.0009 -0.0001 -0.0001 -0.0007 -0.0006 0.0041 -0.0002
16 0.0025 0.0017 0.0014 -0.0069 0.0020 -0.0039 -0.0388 -0.0487
17 -0.0018 -0.0061 -0.0040 -0.0032 -0.0042 -0.0018 -0.0137 0.0003
18 0.0002 -0.0010 0.0021 0.0012 0.0026 0.0003 0.0004 0.0004
19 -0.0208 -0.0346 -0.0270 0.0177 0.0142 -0.0070 0.0042 0.0023
20 -0.0263 -0.0013 -0.0124 0.0023 -0.0525 0.0248 -0.0009 -0.0058
21 -0.0280 -0.0198 -0.0000 -0.0031 0.0278 0.0076 0.0012 -0.0001
22 -0.3318 -0.0767 -0.2127 -0.1621 0.1155 -0.1066 -0.0043 0.0031
23 -0.0598 -0.1339 -0.0408 0.1055 -0.3434 0.1665 0.0080 -0.0007
24 -0.2147 -0.0478 -0.2410 -0.1059 0.1765 -0.2044 -0.0050 0.0044
25 0.3838 0.0616 0.2943 -0.0291 0.0223 -0.0541 0.0021 -0.0029
26 0.0616 0.1212 0.0387 0.0457 0.0298 0.0358 -0.0017 -0.0010
27 0.2943 0.0387 0.2758 -0.0596 0.0200 -0.0353 0.0022 -0.0027
28 -0.0291 0.0457 -0.0596 0.1768 -0.1442 0.1668 0.0014 -0.0012
29 0.0223 0.0298 0.0200 -0.1442 0.3761 -0.2270 -0.0044 0.0008
30 -0.0541 0.0358 -0.0353 0.1668 -0.2270 0.2311 0.0022 -0.0015
31 0.0021 -0.0017 0.0022 0.0014 -0.0044 0.0022 0.4799 0.1252
32 -0.0029 -0.0010 -0.0027 -0.0012 0.0008 -0.0015 0.1252 0.5214
33 0.0059 0.0005 0.0051 0.0040 -0.0047 0.0048 -0.0055 0.0016
34 -0.0017 -0.0005 0.0004 -0.0001 -0.0031 0.0012 -0.0004 0.0014
35 0.0026 0.0017 0.0017 0.0012 0.0009 0.0007 -0.0065 -0.0005
36 0.0020 -0.0002 0.0011 0.0008 -0.0016 0.0008 0.0005 0.0003
37 0.0035 0.0006 0.0020 0.0020 -0.0010 0.0020 -0.0005 0.0001
38 0.0004 -0.0006 0.0001 0.0002 -0.0008 0.0004 0.0011 -0.0005
39 -0.0012 0.0000 -0.0009 -0.0004 0.0004 -0.0004 -0.0001 -0.0002
40 0.0019 0.0002 0.0011 0.0010 -0.0007 0.0010 0.0010 0.0005
41 0.0009 -0.0006 0.0011 0.0002 -0.0020 0.0011 0.0019 0.0002
42 -0.0010 0.0001 -0.0006 -0.0003 0.0008 -0.0005 -0.0006 -0.0001
43 0.0053 0.0007 0.0047 0.0032 -0.0037 0.0042 0.0030 -0.0011
44 -0.0062 -0.0002 -0.0065 -0.0040 0.0052 -0.0046 -0.0026 0.0001
45 -0.0003 0.0004 -0.0003 -0.0001 -0.0000 0.0000 0.0009 -0.0002
46 0.0031 0.0002 0.0020 0.0010 -0.0010 0.0013 0.0020 -0.0011
47 0.0028 -0.0011 0.0007 0.0004 -0.0000 0.0009 -0.0000 -0.0007
48 0.0014 -0.0000 0.0011 0.0010 -0.0011 0.0012 -0.0011 0.0001
49 0.0101 0.0024 0.0084 0.0062 -0.0068 0.0081 0.0008 -0.0001
50 0.0042 -0.0054 -0.0002 -0.0003 -0.0007 0.0009 0.0019 -0.0004
51 -0.0046 -0.0024 -0.0052 -0.0035 0.0037 -0.0041 -0.0004 0.0000
52 -0.0000 0.0001 -0.0001 0.0005 -0.0005 0.0005 0.0027 0.0004
53 -0.0005 0.0002 -0.0006 0.0002 -0.0002 0.0004 -0.0016 0.0027
54 -0.0005 0.0002 -0.0003 -0.0002 0.0005 -0.0004 0.0001 -0.0003
55 -0.0010 -0.0002 -0.0003 0.0009 -0.0015 0.0002 0.0019 0.0012
56 0.0015 0.0004 0.0018 -0.0003 -0.0036 0.0017 0.0024 0.0014
57 -0.0033 -0.0007 -0.0023 -0.0012 0.0031 -0.0020 -0.0006 0.0001
58 -0.0010 -0.0001 -0.0010 -0.0006 0.0010 -0.0009 -0.0805 -0.0963
59 0.0024 0.0004 0.0020 0.0017 -0.0015 0.0019 -0.1537 -0.4187
60 -0.0017 -0.0001 -0.0015 -0.0011 0.0013 -0.0013 0.0003 -0.0013
33 34 35 36 37 38 39 40
1 -0.0002 -0.0021 0.0036 -0.0001 0.0006 -0.0018 -0.0006 -0.0010
2 -0.0011 0.0045 -0.0016 -0.0017 -0.0063 -0.0096 -0.0007 -0.0010
3 -0.0011 0.0003 -0.0003 -0.0058 -0.0006 -0.0002 -0.0008 0.0001
4 -0.0001 0.0244 0.0030 -0.0018 -0.0075 -0.0017 0.0004 -0.0012
5 -0.0001 -0.0036 -0.0335 -0.0033 -0.0033 -0.0002 0.0033 0.0030
6 -0.0012 -0.0026 0.0007 -0.0012 0.0011 -0.0001 -0.0001 0.0002
7 -0.0012 -0.0934 0.0016 -0.0047 -0.0420 0.0358 0.0199 0.0149
8 -0.0009 -0.0029 -0.0941 -0.0019 0.0269 0.0042 -0.0063 -0.0063
9 0.0073 -0.0039 -0.0005 -0.0705 0.0197 -0.0102 0.0110 0.0018
10 0.0012 -0.0233 0.0306 -0.0020 0.0036 -0.0001 -0.0009 -0.0105
11 0.0005 0.0358 -0.0046 0.0018 0.0039 -0.0067 -0.0030 0.0069
12 0.0080 0.0029 -0.0020 -0.0006 -0.0003 -0.0007 0.0021 -0.0010
13 0.0051 -0.0068 0.0005 0.0004 -0.0005 0.0013 0.0005 0.0021
14 -0.0004 -0.0059 0.0084 -0.0004 0.0043 -0.0002 0.0007 -0.0002
15 -0.0387 0.0008 -0.0007 0.0072 -0.0013 0.0003 -0.0005 0.0004
16 -0.0001 -0.0007 -0.0038 0.0006 -0.0010 0.0006 0.0000 0.0006
17 0.0005 -0.0007 -0.0020 0.0011 -0.0010 0.0007 -0.0001 0.0014
18 0.0052 -0.0002 -0.0001 -0.0017 -0.0000 0.0000 0.0003 0.0002
19 0.0010 0.0001 -0.0036 -0.0013 -0.0008 0.0007 0.0007 -0.0002
20 -0.0013 -0.0069 -0.0023 0.0003 0.0008 0.0003 -0.0009 0.0018
21 0.0050 0.0014 -0.0012 0.0071 -0.0007 -0.0000 -0.0008 0.0000
22 -0.0114 0.0019 -0.0036 -0.0030 -0.0057 -0.0005 0.0017 -0.0031
23 0.0053 0.0034 -0.0024 0.0015 0.0002 0.0013 -0.0006 0.0001
24 -0.0108 -0.0012 -0.0022 -0.0013 -0.0047 -0.0008 0.0014 -0.0025
25 0.0059 -0.0017 0.0026 0.0020 0.0035 0.0004 -0.0012 0.0019
26 0.0005 -0.0005 0.0017 -0.0002 0.0006 -0.0006 0.0000 0.0002
27 0.0051 0.0004 0.0017 0.0011 0.0020 0.0001 -0.0009 0.0011
28 0.0040 -0.0001 0.0012 0.0008 0.0020 0.0002 -0.0004 0.0010
29 -0.0047 -0.0031 0.0009 -0.0016 -0.0010 -0.0008 0.0004 -0.0007
30 0.0048 0.0012 0.0007 0.0008 0.0020 0.0004 -0.0004 0.0010
31 -0.0055 -0.0004 -0.0065 0.0005 -0.0005 0.0011 -0.0001 0.0010
32 0.0016 0.0014 -0.0005 0.0003 0.0001 -0.0005 -0.0002 0.0005
33 0.0271 0.0000 0.0001 0.0005 -0.0001 0.0001 -0.0002 -0.0001
34 0.0000 0.7746 0.0932 -0.2130 -0.4591 0.0488 0.1457 -0.2070
35 0.0001 0.0932 0.6241 -0.0860 0.0307 -0.1219 -0.0081 -0.1471
36 0.0005 -0.2130 -0.0860 0.3000 0.1480 -0.0120 -0.1234 0.0702
37 -0.0001 -0.4591 0.0307 0.1480 0.5606 -0.0183 -0.2060 -0.0611
38 0.0001 0.0488 -0.1219 -0.0120 -0.0183 0.1210 -0.0004 -0.0660
39 -0.0002 0.1457 -0.0081 -0.1234 -0.2060 -0.0004 0.1059 0.0436
40 -0.0001 -0.2070 -0.1471 0.0702 -0.0611 -0.0660 0.0436 0.2584
41 -0.0000 -0.1583 -0.3778 0.1025 -0.0383 0.0177 0.0173 0.2041
42 0.0001 0.0703 0.0979 -0.1093 0.0391 0.0255 0.0047 -0.1137
43 -0.0001 -0.0161 -0.0076 0.0056 0.0100 -0.0002 -0.0033 0.0044
44 0.0001 -0.0215 -0.0083 0.0081 0.0095 -0.0005 -0.0045 0.0069
45 -0.0000 -0.0004 0.0016 0.0009 0.0013 -0.0002 0.0003 0.0001
46 0.0000 -0.0192 -0.0084 0.0095 0.0103 0.0005 -0.0052 0.0062
47 0.0001 -0.0218 -0.0088 0.0093 0.0098 -0.0020 -0.0033 0.0078
48 0.0000 -0.0028 -0.0029 0.0014 0.0001 -0.0012 -0.0003 0.0008
49 -0.0001 -0.0044 -0.0000 0.0020 0.0033 0.0003 -0.0008 0.0014
50 -0.0000 0.0020 -0.0000 -0.0007 -0.0012 -0.0013 -0.0005 -0.0008
51 0.0000 -0.0006 -0.0006 0.0004 0.0003 -0.0008 0.0010 0.0001
52 -0.0001 -0.0024 -0.0063 0.0019 0.0022 0.0008 -0.0013 0.0015
53 -0.0001 0.0025 0.0008 -0.0014 -0.0011 -0.0001 0.0009 0.0022
54 -0.0034 -0.0070 -0.0029 -0.0012 0.0044 0.0002 -0.0011 0.0017
55 -0.0000 -0.0001 0.0002 0.0000 0.0009 -0.0000 -0.0004 -0.0005
56 -0.0001 0.0001 -0.0010 0.0001 0.0005 0.0001 -0.0003 -0.0001
57 -0.0030 -0.0004 0.0001 -0.0003 0.0002 0.0001 -0.0001 0.0001
58 0.0004 0.0075 0.0042 -0.0032 -0.0033 -0.0005 0.0013 -0.0024
59 -0.0007 0.0019 0.0031 -0.0010 -0.0012 -0.0006 0.0006 -0.0009
60 -0.0053 -0.0036 -0.0020 0.0016 0.0020 0.0001 -0.0008 0.0012
41 42 43 44 45 46 47 48
1 -0.0014 0.0007 -0.0831 0.0600 -0.0722 -0.0650 0.0223 0.0696
2 -0.0000 0.0009 0.0631 -0.1387 0.1104 0.0252 -0.0672 -0.0762
3 0.0003 0.0019 -0.0723 0.1125 -0.1609 0.0726 -0.0768 -0.2524
4 0.0089 -0.0016 -0.0142 0.0002 0.0021 -0.0131 0.0005 0.0025
5 -0.0009 -0.0002 0.0203 0.0013 -0.0036 0.0114 -0.0010 0.0010
6 0.0002 0.0024 -0.0200 -0.0035 0.0028 0.0277 0.0018 0.0019
7 -0.0178 0.0036 -0.0006 0.0048 -0.0011 -0.0004 0.0007 0.0016
8 -0.0625 0.0141 -0.0011 0.0028 -0.0011 -0.0010 -0.0007 0.0005
9 0.0160 0.0143 -0.0002 -0.0020 0.0009 -0.0012 -0.0008 0.0007
10 -0.0024 0.0027 -0.0023 -0.0008 -0.0005 -0.0016 0.0005 0.0001
11 -0.0036 -0.0013 0.0009 -0.0021 0.0008 0.0007 -0.0010 -0.0008
12 0.0016 0.0014 0.0010 0.0004 0.0001 -0.0010 -0.0004 -0.0002
13 -0.0014 0.0004 -0.0003 0.0010 0.0001 0.0002 0.0006 -0.0000
14 -0.0028 0.0009 0.0020 -0.0006 0.0003 0.0010 0.0001 -0.0005
15 -0.0001 -0.0006 -0.0002 0.0001 0.0000 0.0002 -0.0001 -0.0001
16 -0.0008 -0.0002 -0.0006 0.0017 0.0008 -0.0013 0.0001 -0.0001
17 0.0003 -0.0004 -0.0009 0.0003 -0.0010 -0.0011 -0.0006 0.0011
18 0.0000 0.0002 0.0008 0.0002 -0.0002 -0.0014 -0.0001 -0.0002
19 0.0008 0.0009 -0.0072 0.0003 -0.0011 -0.0046 -0.0001 0.0008
20 -0.0025 -0.0001 0.0010 -0.0004 0.0005 0.0002 0.0020 -0.0003
21 -0.0005 -0.0012 0.0007 -0.0011 -0.0007 0.0007 0.0003 -0.0003
22 -0.0005 0.0012 -0.0095 0.0119 0.0009 -0.0036 -0.0023 -0.0028
23 0.0026 -0.0006 0.0032 -0.0066 -0.0003 0.0005 -0.0012 0.0014
24 -0.0027 0.0009 -0.0107 0.0119 0.0004 -0.0030 -0.0026 -0.0026
25 0.0009 -0.0010 0.0053 -0.0062 -0.0003 0.0031 0.0028 0.0014
26 -0.0006 0.0001 0.0007 -0.0002 0.0004 0.0002 -0.0011 -0.0000
27 0.0011 -0.0006 0.0047 -0.0065 -0.0003 0.0020 0.0007 0.0011
28 0.0002 -0.0003 0.0032 -0.0040 -0.0001 0.0010 0.0004 0.0010
29 -0.0020 0.0008 -0.0037 0.0052 -0.0000 -0.0010 -0.0000 -0.0011
30 0.0011 -0.0005 0.0042 -0.0046 0.0000 0.0013 0.0009 0.0012
31 0.0019 -0.0006 0.0030 -0.0026 0.0009 0.0020 -0.0000 -0.0011
32 0.0002 -0.0001 -0.0011 0.0001 -0.0002 -0.0011 -0.0007 0.0001
33 -0.0000 0.0001 -0.0001 0.0001 -0.0000 0.0000 0.0001 0.0000
34 -0.1583 0.0703 -0.0161 -0.0215 -0.0004 -0.0192 -0.0218 -0.0028
35 -0.3778 0.0979 -0.0076 -0.0083 0.0016 -0.0084 -0.0088 -0.0029
36 0.1025 -0.1093 0.0056 0.0081 0.0009 0.0095 0.0093 0.0014
37 -0.0383 0.0391 0.0100 0.0095 0.0013 0.0103 0.0098 0.0001
38 0.0177 0.0255 -0.0002 -0.0005 -0.0002 0.0005 -0.0020 -0.0012
39 0.0173 0.0047 -0.0033 -0.0045 0.0003 -0.0052 -0.0033 -0.0003
40 0.2041 -0.1137 0.0044 0.0069 0.0001 0.0062 0.0078 0.0008
41 0.4351 -0.1376 0.0044 0.0068 -0.0004 0.0059 0.0078 0.0015
42 -0.1376 0.0876 -0.0022 -0.0031 -0.0007 -0.0031 -0.0042 -0.0006
43 0.0044 -0.0022 0.0968 -0.0699 0.0778 0.0046 -0.0052 0.0065
44 0.0068 -0.0031 -0.0699 0.1512 -0.1205 -0.0053 0.0043 -0.0074
45 -0.0004 -0.0007 0.0778 -0.1205 0.1732 -0.0101 0.0177 -0.0200
46 0.0059 -0.0031 0.0046 -0.0053 -0.0101 0.0765 -0.0282 -0.0783
47 0.0078 -0.0042 -0.0052 0.0043 0.0177 -0.0282 0.0725 0.0834
48 0.0015 -0.0006 0.0065 -0.0074 -0.0200 -0.0783 0.0834 0.2727
49 0.0008 -0.0008 0.0048 0.0109 0.0046 0.0032 0.0093 -0.0010
50 -0.0005 0.0006 -0.0059 -0.0154 -0.0040 -0.0013 -0.0058 -0.0003
51 0.0003 -0.0005 0.0087 0.0199 0.0046 -0.0108 -0.0248 -0.0011
52 0.0038 -0.0005 0.0001 -0.0001 -0.0000 0.0001 -0.0001 0.0000
53 -0.0056 0.0007 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0001
54 0.0037 -0.0016 0.0002 -0.0004 0.0003 0.0000 -0.0002 -0.0003
55 -0.0008 0.0003 -0.0003 -0.0002 0.0002 -0.0002 -0.0001 -0.0002
56 -0.0002 0.0002 0.0001 -0.0002 0.0002 0.0000 -0.0001 -0.0001
57 0.0002 -0.0001 0.0001 0.0000 -0.0000 -0.0002 0.0000 0.0003
58 -0.0032 0.0014 -0.0002 0.0002 -0.0002 -0.0002 0.0002 0.0003
59 -0.0013 0.0003 0.0002 0.0002 -0.0000 0.0002 0.0002 0.0002
60 0.0014 -0.0007 -0.0000 -0.0001 0.0001 0.0001 -0.0001 -0.0002
49 50 51 52 53 54 55 56
1 -0.0773 -0.0839 -0.0170 -0.0000 -0.0003 -0.0000 0.0005 0.0001
2 -0.0801 -0.2814 -0.0398 -0.0015 0.0001 0.0006 0.0015 0.0002
3 -0.0154 -0.0396 -0.0565 -0.0002 -0.0000 0.0006 0.0001 -0.0001
4 -0.0083 -0.0016 0.0022 -0.0053 0.0009 0.0002 -0.0042 -0.0014
5 -0.0305 0.0021 0.0031 0.0028 0.0030 -0.0002 -0.0003 0.0022
6 -0.0047 0.0009 -0.0020 0.0008 0.0001 0.0046 -0.0001 0.0001
7 -0.0070 -0.0009 0.0006 -0.0088 -0.0022 0.0011 0.0006 -0.0009
8 0.0009 -0.0021 0.0008 -0.0267 0.0025 -0.0001 -0.0011 -0.0001
9 0.0000 -0.0000 0.0014 0.0001 0.0003 0.0024 0.0001 0.0000
10 -0.0003 0.0004 0.0001 -0.1068 -0.1122 0.0033 -0.0039 -0.0043
11 -0.0013 0.0010 0.0000 -0.1090 -0.2735 0.0028 -0.0027 -0.0029
12 0.0002 -0.0001 0.0004 0.0035 0.0027 -0.0300 -0.0000 0.0002
13 0.0003 -0.0007 -0.0001 0.0089 -0.0125 -0.0002 0.0120 0.0140
14 0.0007 0.0010 -0.0006 0.0152 -0.0156 -0.0008 -0.0111 -0.0157
15 -0.0001 0.0001 0.0000 -0.0002 0.0005 0.0040 0.0001 0.0000
16 -0.0008 -0.0002 -0.0000 -0.0004 0.0046 0.0002 -0.1243 0.1244
17 0.0003 -0.0009 -0.0006 0.0035 -0.0023 -0.0003 0.1212 -0.2636
18 -0.0001 0.0000 -0.0000 0.0001 0.0000 0.0053 -0.0014 -0.0013
19 0.0022 -0.0020 -0.0006 -0.0014 0.0007 -0.0005 -0.0138 -0.0006
20 -0.0017 0.0009 -0.0003 0.0004 -0.0002 0.0002 0.0247 0.0043
21 0.0019 0.0002 -0.0012 -0.0000 -0.0000 -0.0006 -0.0001 0.0006
22 -0.0209 0.0019 0.0101 -0.0007 -0.0001 0.0008 0.0015 -0.0042
23 0.0080 0.0012 -0.0033 -0.0000 -0.0011 -0.0003 0.0031 0.0014
24 -0.0187 -0.0031 0.0100 -0.0006 0.0002 0.0005 -0.0000 -0.0038
25 0.0101 0.0042 -0.0046 -0.0000 -0.0005 -0.0005 -0.0010 0.0015
26 0.0024 -0.0054 -0.0024 0.0001 0.0002 0.0002 -0.0002 0.0004
27 0.0084 -0.0002 -0.0052 -0.0001 -0.0006 -0.0003 -0.0003 0.0018
28 0.0062 -0.0003 -0.0035 0.0005 0.0002 -0.0002 0.0009 -0.0003
29 -0.0068 -0.0007 0.0037 -0.0005 -0.0002 0.0005 -0.0015 -0.0036
30 0.0081 0.0009 -0.0041 0.0005 0.0004 -0.0004 0.0002 0.0017
31 0.0008 0.0019 -0.0004 0.0027 -0.0016 0.0001 0.0019 0.0024
32 -0.0001 -0.0004 0.0000 0.0004 0.0027 -0.0003 0.0012 0.0014
33 -0.0001 -0.0000 0.0000 -0.0001 -0.0001 -0.0034 -0.0000 -0.0001
34 -0.0044 0.0020 -0.0006 -0.0024 0.0025 -0.0070 -0.0001 0.0001
35 -0.0000 -0.0000 -0.0006 -0.0063 0.0008 -0.0029 0.0002 -0.0010
36 0.0020 -0.0007 0.0004 0.0019 -0.0014 -0.0012 0.0000 0.0001
37 0.0033 -0.0012 0.0003 0.0022 -0.0011 0.0044 0.0009 0.0005
38 0.0003 -0.0013 -0.0008 0.0008 -0.0001 0.0002 -0.0000 0.0001
39 -0.0008 -0.0005 0.0010 -0.0013 0.0009 -0.0011 -0.0004 -0.0003
40 0.0014 -0.0008 0.0001 0.0015 0.0022 0.0017 -0.0005 -0.0001
41 0.0008 -0.0005 0.0003 0.0038 -0.0056 0.0037 -0.0008 -0.0002
42 -0.0008 0.0006 -0.0005 -0.0005 0.0007 -0.0016 0.0003 0.0002
43 0.0048 -0.0059 0.0087 0.0001 0.0000 0.0002 -0.0003 0.0001
44 0.0109 -0.0154 0.0199 -0.0001 -0.0000 -0.0004 -0.0002 -0.0002
45 0.0046 -0.0040 0.0046 -0.0000 0.0001 0.0003 0.0002 0.0002
46 0.0032 -0.0013 -0.0108 0.0001 -0.0000 0.0000 -0.0002 0.0000
47 0.0093 -0.0058 -0.0248 -0.0001 0.0000 -0.0002 -0.0001 -0.0001
48 -0.0010 -0.0003 -0.0011 0.0000 0.0001 -0.0003 -0.0002 -0.0001
49 0.0862 0.0876 0.0163 -0.0005 -0.0000 0.0001 -0.0001 0.0000
50 0.0876 0.3079 0.0453 0.0000 -0.0003 0.0000 -0.0002 0.0001
51 0.0163 0.0453 0.0530 0.0000 0.0000 -0.0000 0.0000 0.0001
52 -0.0005 0.0000 0.0000 0.1104 0.1178 -0.0038 0.0005 0.0008
53 -0.0000 -0.0003 0.0000 0.1178 0.2914 -0.0032 -0.0012 -0.0008
54 0.0001 0.0000 -0.0000 -0.0038 -0.0032 0.0213 -0.0001 -0.0001
55 -0.0001 -0.0002 0.0000 0.0005 -0.0012 -0.0001 0.1294 -0.1322
56 0.0000 0.0001 0.0001 0.0008 -0.0008 -0.0001 -0.1322 0.2775
57 -0.0001 -0.0004 -0.0001 0.0000 -0.0001 -0.0005 0.0014 0.0009
58 -0.0001 -0.0001 -0.0000 -0.0009 0.0015 -0.0001 0.0002 0.0001
59 0.0003 0.0003 0.0000 -0.0011 -0.0006 0.0001 0.0002 0.0003
60 -0.0001 -0.0002 -0.0000 0.0001 0.0000 0.0004 -0.0001 0.0001
57 58 59 60
1 0.0001 0.0007 -0.0010 0.0000
2 0.0003 -0.0002 -0.0007 0.0005
3 0.0003 -0.0002 -0.0003 0.0001
4 0.0001 0.0010 -0.0008 -0.0001
5 -0.0000 0.0006 -0.0004 0.0002
6 0.0053 0.0001 0.0001 0.0000
7 0.0005 -0.0015 -0.0002 0.0008
8 0.0000 -0.0020 0.0001 0.0004
9 -0.0004 0.0005 0.0002 -0.0008
10 -0.0001 0.0038 0.0062 -0.0003
11 -0.0001 -0.0010 0.0036 -0.0003
12 0.0052 -0.0001 -0.0001 -0.0011
13 0.0006 -0.0282 0.0042 -0.0002
14 -0.0004 -0.0472 -0.0034 0.0009
15 0.0050 -0.0001 -0.0001 -0.0029
16 -0.0005 -0.0081 0.0011 0.0001
17 -0.0010 0.0021 0.0034 -0.0003
18 -0.0316 0.0002 -0.0000 0.0027
19 -0.0011 0.0011 0.0016 -0.0002
20 -0.0015 -0.0010 -0.0021 0.0004
21 0.0024 -0.0001 0.0006 0.0016
22 0.0045 0.0014 -0.0052 0.0032
23 -0.0010 -0.0010 0.0014 -0.0016
24 0.0004 0.0020 -0.0046 0.0030
25 -0.0033 -0.0010 0.0024 -0.0017
26 -0.0007 -0.0001 0.0004 -0.0001
27 -0.0023 -0.0010 0.0020 -0.0015
28 -0.0012 -0.0006 0.0017 -0.0011
29 0.0031 0.0010 -0.0015 0.0013
30 -0.0020 -0.0009 0.0019 -0.0013
31 -0.0006 -0.0805 -0.1537 0.0003
32 0.0001 -0.0963 -0.4187 -0.0013
33 -0.0030 0.0004 -0.0007 -0.0053
34 -0.0004 0.0075 0.0019 -0.0036
35 0.0001 0.0042 0.0031 -0.0020
36 -0.0003 -0.0032 -0.0010 0.0016
37 0.0002 -0.0033 -0.0012 0.0020
38 0.0001 -0.0005 -0.0006 0.0001
39 -0.0001 0.0013 0.0006 -0.0008
40 0.0001 -0.0024 -0.0009 0.0012
41 0.0002 -0.0032 -0.0013 0.0014
42 -0.0001 0.0014 0.0003 -0.0007
43 0.0001 -0.0002 0.0002 -0.0000
44 0.0000 0.0002 0.0002 -0.0001
45 -0.0000 -0.0002 -0.0000 0.0001
46 -0.0002 -0.0002 0.0002 0.0001
47 0.0000 0.0002 0.0002 -0.0001
48 0.0003 0.0003 0.0002 -0.0002
49 -0.0001 -0.0001 0.0003 -0.0001
50 -0.0004 -0.0001 0.0003 -0.0002
51 -0.0001 -0.0000 0.0000 -0.0000
52 0.0000 -0.0009 -0.0011 0.0001
53 -0.0001 0.0015 -0.0006 0.0000
54 -0.0005 -0.0001 0.0001 0.0004
55 0.0014 0.0002 0.0002 -0.0001
56 0.0009 0.0001 0.0003 0.0001
57 0.0221 -0.0000 0.0000 -0.0006
58 -0.0000 0.1115 0.1434 -0.0004
59 0.0000 0.1434 0.4165 0.0008
60 -0.0006 -0.0004 0.0008 0.0058
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.1392 [ -0.6684]
d_dipole_x/ = 0.1047 [ 0.5028]
d_dipole_x/ = 0.0914 [ 0.4390]
d_dipole_x/ = 0.2311 [ 1.1098]
d_dipole_x/ = -0.1228 [ -0.5897]
d_dipole_x/ = -0.1305 [ -0.6270]
d_dipole_x/ = 0.0024 [ 0.0114]
d_dipole_x/ = 0.0987 [ 0.4741]
d_dipole_x/ = 0.0174 [ 0.0837]
d_dipole_x/ = -0.1728 [ -0.8300]
d_dipole_x/ = 0.2339 [ 1.1233]
d_dipole_x/ = -0.0036 [ -0.0171]
d_dipole_x/ = 1.5871 [ 7.6234]
d_dipole_x/ = 0.0111 [ 0.0534]
d_dipole_x/ = -0.0259 [ -0.1243]
d_dipole_x/ = -0.1286 [ -0.6178]
d_dipole_x/ = -0.1743 [ -0.8373]
d_dipole_x/ = 0.0579 [ 0.2780]
d_dipole_x/ = 0.0231 [ 0.1109]
d_dipole_x/ = 0.0125 [ 0.0601]
d_dipole_x/ = 0.0077 [ 0.0372]
d_dipole_x/ = 0.8110 [ 3.8954]
d_dipole_x/ = 0.2415 [ 1.1601]
d_dipole_x/ = 0.4600 [ 2.2095]
d_dipole_x/ = -0.5680 [ -2.7282]
d_dipole_x/ = -0.2041 [ -0.9801]
d_dipole_x/ = -0.2334 [ -1.1211]
d_dipole_x/ = -0.3471 [ -1.6671]
d_dipole_x/ = 0.0575 [ 0.2760]
d_dipole_x/ = -0.1565 [ -0.7515]
d_dipole_x/ = -1.4117 [ -6.7808]
d_dipole_x/ = -0.0187 [ -0.0898]
d_dipole_x/ = 0.0535 [ 0.2571]
d_dipole_x/ = 1.1356 [ 5.4544]
d_dipole_x/ = -0.1841 [ -0.8842]
d_dipole_x/ = -0.3124 [ -1.5004]
d_dipole_x/ = -0.7071 [ -3.3962]
d_dipole_x/ = 0.1552 [ 0.7453]
d_dipole_x/ = 0.1636 [ 0.7860]
d_dipole_x/ = -0.4512 [ -2.1674]
d_dipole_x/ = -0.1191 [ -0.5723]
d_dipole_x/ = 0.1103 [ 0.5296]
d_dipole_x/ = 0.3228 [ 1.5503]
d_dipole_x/ = 0.0106 [ 0.0511]
d_dipole_x/ = -0.0171 [ -0.0822]
d_dipole_x/ = 0.2563 [ 1.2310]
d_dipole_x/ = 0.1999 [ 0.9603]
d_dipole_x/ = 0.0517 [ 0.2483]
d_dipole_x/ = 0.2539 [ 1.2193]
d_dipole_x/ = -0.0140 [ -0.0672]
d_dipole_x/ = -0.1141 [ -0.5479]
d_dipole_x/ = 0.0673 [ 0.3233]
d_dipole_x/ = -0.0931 [ -0.4473]
d_dipole_x/ = 0.0830 [ 0.3986]
d_dipole_x/ = 0.1026 [ 0.4928]
d_dipole_x/ = 0.0830 [ 0.3988]
d_dipole_x/ = -0.0696 [ -0.3345]
d_dipole_x/ = 0.3615 [ 1.7362]
d_dipole_x/ = 0.0248 [ 0.1189]
d_dipole_x/ = 0.0068 [ 0.0327]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0150 [ -0.0718]
d_dipole_y/ = 0.0800 [ 0.3844]
d_dipole_y/ = -0.0217 [ -0.1043]
d_dipole_y/ = 0.0701 [ 0.3366]
d_dipole_y/ = 0.0423 [ 0.2029]
d_dipole_y/ = -0.1074 [ -0.5160]
d_dipole_y/ = 0.3353 [ 1.6104]
d_dipole_y/ = -0.3254 [ -1.5630]
d_dipole_y/ = -0.0081 [ -0.0390]
d_dipole_y/ = -0.3276 [ -1.5736]
d_dipole_y/ = -0.0549 [ -0.2636]
d_dipole_y/ = -0.0487 [ -0.2341]
d_dipole_y/ = 0.0377 [ 0.1811]
d_dipole_y/ = -0.2227 [ -1.0697]
d_dipole_y/ = 0.0949 [ 0.4561]
d_dipole_y/ = 0.2540 [ 1.2199]
d_dipole_y/ = -0.0414 [ -0.1986]
d_dipole_y/ = -0.0269 [ -0.1294]
d_dipole_y/ = -0.2410 [ -1.1574]
d_dipole_y/ = -0.1163 [ -0.5585]
d_dipole_y/ = 0.0258 [ 0.1237]
d_dipole_y/ = 0.3247 [ 1.5597]
d_dipole_y/ = 1.5940 [ 7.6562]
d_dipole_y/ = -0.2652 [ -1.2740]
d_dipole_y/ = -0.1135 [ -0.5450]
d_dipole_y/ = -0.5766 [ -2.7694]
d_dipole_y/ = 0.0156 [ 0.0749]
d_dipole_y/ = 0.0427 [ 0.2049]
d_dipole_y/ = -0.8610 [ -4.1353]
d_dipole_y/ = 0.1955 [ 0.9389]
d_dipole_y/ = -0.0252 [ -0.1212]
d_dipole_y/ = -0.1178 [ -0.5659]
d_dipole_y/ = -0.0806 [ -0.3869]
d_dipole_y/ = -0.2814 [ -1.3518]
d_dipole_y/ = 1.7548 [ 8.4286]
d_dipole_y/ = -0.1691 [ -0.8122]
d_dipole_y/ = 0.1284 [ 0.6169]
d_dipole_y/ = -0.5466 [ -2.6253]
d_dipole_y/ = 0.0278 [ 0.1334]
d_dipole_y/ = -0.1122 [ -0.5389]
d_dipole_y/ = -0.9534 [ -4.5795]
d_dipole_y/ = 0.1341 [ 0.6441]
d_dipole_y/ = 0.0112 [ 0.0540]
d_dipole_y/ = 0.1248 [ 0.5994]
d_dipole_y/ = 0.0434 [ 0.2083]
d_dipole_y/ = 0.0525 [ 0.2520]
d_dipole_y/ = 0.1986 [ 0.9541]
d_dipole_y/ = -0.0260 [ -0.1250]
d_dipole_y/ = -0.1156 [ -0.5553]
d_dipole_y/ = -0.0203 [ -0.0974]
d_dipole_y/ = 0.0576 [ 0.2766]
d_dipole_y/ = -0.0647 [ -0.3109]
d_dipole_y/ = 0.0390 [ 0.1871]
d_dipole_y/ = 0.0218 [ 0.1046]
d_dipole_y/ = -0.0400 [ -0.1922]
d_dipole_y/ = 0.0325 [ 0.1559]
d_dipole_y/ = -0.0065 [ -0.0311]
d_dipole_y/ = 0.0262 [ 0.1260]
d_dipole_y/ = 0.1167 [ 0.5604]
d_dipole_y/ = 0.0166 [ 0.0797]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0109 [ -0.0524]
d_dipole_z/ = 0.0048 [ 0.0232]
d_dipole_z/ = 0.0717 [ 0.3445]
d_dipole_z/ = -0.0726 [ -0.3489]
d_dipole_z/ = -0.0469 [ -0.2254]
d_dipole_z/ = 0.0871 [ 0.4185]
d_dipole_z/ = 0.0389 [ 0.1867]
d_dipole_z/ = -0.0021 [ -0.0101]
d_dipole_z/ = 0.0297 [ 0.1427]
d_dipole_z/ = -0.0395 [ -0.1899]
d_dipole_z/ = 0.0472 [ 0.2268]
d_dipole_z/ = -0.0554 [ -0.2663]
d_dipole_z/ = -0.0167 [ -0.0804]
d_dipole_z/ = 0.0596 [ 0.2863]
d_dipole_z/ = 0.0749 [ 0.3596]
d_dipole_z/ = 0.0427 [ 0.2052]
d_dipole_z/ = 0.0410 [ 0.1968]
d_dipole_z/ = -0.0400 [ -0.1920]
d_dipole_z/ = -0.0383 [ -0.1838]
d_dipole_z/ = 0.0114 [ 0.0548]
d_dipole_z/ = -0.0086 [ -0.0412]
d_dipole_z/ = 0.5332 [ 2.5611]
d_dipole_z/ = -0.1698 [ -0.8156]
d_dipole_z/ = 0.7762 [ 3.7282]
d_dipole_z/ = -0.3153 [ -1.5144]
d_dipole_z/ = -0.0772 [ -0.3710]
d_dipole_z/ = -0.4727 [ -2.2705]
d_dipole_z/ = -0.1854 [ -0.8903]
d_dipole_z/ = 0.2411 [ 1.1581]
d_dipole_z/ = -0.4383 [ -2.1051]
d_dipole_z/ = 0.0159 [ 0.0762]
d_dipole_z/ = -0.0519 [ -0.2493]
d_dipole_z/ = -0.2350 [ -1.1287]
d_dipole_z/ = -0.3673 [ -1.7643]
d_dipole_z/ = -0.1030 [ -0.4947]
d_dipole_z/ = 0.4172 [ 2.0040]
d_dipole_z/ = 0.2522 [ 1.2116]
d_dipole_z/ = -0.0192 [ -0.0920]
d_dipole_z/ = -0.2958 [ -1.4206]
d_dipole_z/ = 0.1394 [ 0.6695]
d_dipole_z/ = 0.1623 [ 0.7797]
d_dipole_z/ = -0.3002 [ -1.4418]
d_dipole_z/ = 0.0004 [ 0.0019]
d_dipole_z/ = -0.1012 [ -0.4863]
d_dipole_z/ = 0.0225 [ 0.1079]
d_dipole_z/ = -0.0126 [ -0.0607]
d_dipole_z/ = -0.1270 [ -0.6101]
d_dipole_z/ = -0.0112 [ -0.0539]
d_dipole_z/ = 0.1267 [ 0.6086]
d_dipole_z/ = 0.0195 [ 0.0935]
d_dipole_z/ = 0.0443 [ 0.2128]
d_dipole_z/ = -0.0015 [ -0.0070]
d_dipole_z/ = 0.0075 [ 0.0362]
d_dipole_z/ = 0.1329 [ 0.6385]
d_dipole_z/ = -0.0148 [ -0.0712]
d_dipole_z/ = 0.0300 [ 0.1440]
d_dipole_z/ = 0.1280 [ 0.6149]
d_dipole_z/ = 0.0113 [ 0.0543]
d_dipole_z/ = 0.0485 [ 0.2331]
d_dipole_z/ = 0.3101 [ 1.4894]
triangle hessian written to
/people/bylaska/Projects/SNWC/tntjob_28047/dft-pbe-C7H6N2O5-28047.hess
derivative dipole written to
/people/bylaska/Projects/SNWC/tntjob_28047/dft-pbe-C7H6N2O5-28047.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Projects/SNWC/tntjob_28047/dft-pbe-C7H6N2O5-28047.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
--------------------------------------------------------------------------
C 1 -4.3411207D+00 -1.4169820D-01 1.1026185D-01 1.2000000D+01
C 2 -1.4928410D+00 -4.3755084D-02 -2.7282421D-02 1.2000000D+01
C 3 -7.5117170D-02 2.2283190D+00 1.5851454D-02 1.2000000D+01
C 4 2.5687829D+00 2.3341931D+00 -6.4044549D-02 1.2000000D+01
C 5 3.9745665D+00 9.4476927D-02 -9.9559949D-02 1.2000000D+01
C 6 2.6847957D+00 -2.2202045D+00 -1.0003402D-01 1.2000000D+01
C 7 4.5428559D-02 -2.2355205D+00 -1.2770709D-01 1.2000000D+01
N 8 -1.0722072D+00 -4.8129940D+00 -2.7867850D-01 1.4003070D+01
O 9 -2.8521812D+00 -5.1512223D+00 -1.7631283D+00 1.5994910D+01
O 10 -7.6535434D-02 -6.4694599D+00 1.0421703D+00 1.5994910D+01
O 11 6.5476873D+00 2.6440347D-02 -1.3425141D-01 1.5994910D+01
N 12 -1.3315360D+00 4.7411017D+00 1.3866017D-01 1.4003070D+01
O 13 -3.5132889D+00 4.8549596D+00 9.8147908D-01 1.5994910D+01
O 14 -8.8492261D-02 6.5911220D+00 -5.9439530D-01 1.5994910D+01
H 15 -5.2036366D+00 1.1287964D+00 -1.2952615D+00 1.0078250D+00
H 16 -4.9962779D+00 5.2575440D-01 1.9696391D+00 1.0078250D+00
H 17 -5.0373853D+00 -2.0608001D+00 -2.3191224D-01 1.0078250D+00
H 18 3.4686303D+00 4.1941893D+00 -9.6627925D-02 1.0078250D+00
H 19 3.7284654D+00 -3.9998029D+00 -9.7441413D-02 1.0078250D+00
H 20 7.1865996D+00 1.7637682D+00 -1.3111770D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.81287D+01
2 5.13449D-01 4.87427D+01
3 7.74455D-01 8.13812D-01 4.35597D+01
4 -1.63577D+01 -8.87889D-01 4.26302D-01 5.07016D+01
5 -3.03200D-01 -6.83246D+00 -2.61820D-01 2.60920D-01 4.81248D+01
6 3.66099D-01 -7.39917D-02 -5.40652D+00 -1.15644D+00 1.43108D+00 1.28193D+01
7 -1.44749D+00 -2.33711D+00 -1.15199D-01 -1.39908D+01 -5.36542D+00 -1.68048D-02 5.47841D+01
8 -1.16749D+00 5.42124D-01 1.83311D-01 -8.45024D+00 -1.82342D+01 -6.21313D-01 7.38156D+00 4.35875D+01
9 -5.90478D-03 1.34747D-01 1.24381D-01 2.45418D-01 -4.34788D-01 -4.75557D+00 -2.45434D+00 -3.88656D-03 1.11553D+01
10 2.71035D-01 1.18764D-01 8.44978D-03 -1.70691D+00 -4.81383D+00 -3.44093D-02 -2.68956D+01 -2.43523D-01 7.41397D-01 5.63876D+01
11 -6.60758D-03 -5.73293D-01 -1.18595D-01 -2.21186D+00 1.75782D+00 1.07254D-01 -3.61167D+00 -8.58944D+00 2.26132D-01 5.90090D-01
12 -1.37644D-02 -1.22992D-01 3.84729D-01 -2.72494D-02 1.60369D-01 3.66757D-01 5.15441D-01 3.18552D-02 -4.07889D+00 -1.20421D+00
13 -1.48292D-01 -2.17520D-02 -2.12380D-02 1.81896D-01 2.21628D-01 5.66624D-02 -1.75702D+00 2.40476D+00 2.38011D-02 -1.42355D+01
14 -2.50929D-02 -4.45004D-02 -6.21224D-02 1.31209D-01 -5.05990D+00 -7.52466D-02 5.63261D+00 1.97007D+00 -1.25281D-01 4.75439D+00
15 -8.90112D-03 6.91352D-02 -4.05328D-02 2.18011D-02 -1.37139D-02 2.50577D-02 2.00822D-01 7.38559D-02 -2.57309D-01 1.28017D-01
16 3.37143D-01 -2.47005D-02 -1.07855D-02 -2.18311D+00 4.57211D+00 4.85170D-02 -3.25931D+00 -1.88902D+00 3.40236D-02 4.20643D+00
17 9.67229D-02 -3.55982D-01 -1.14186D-02 2.05935D+00 2.22799D+00 -6.57164D-02 -1.59047D+00 -1.32830D+00 1.05936D-02 1.36081D+00
18 5.21376D-02 -6.11148D-02 4.75495D-01 2.03046D-02 -3.78654D-03 3.45763D-01 5.77262D-02 -1.51583D-01 -2.62979D-03 1.63644D-02
19 -1.61532D+00 2.16005D+00 1.19359D-01 -1.43990D+01 5.32948D+00 5.18475D-01 3.60517D+00 1.96371D+00 -2.08524D-01 -3.19534D+00
20 9.37866D-01 2.60407D-01 1.72673D-01 8.64269D+00 -1.74168D+01 -1.04346D+00 -1.34972D+00 -4.57413D+00 1.16371D-01 1.69371D+00
21 2.02934D-01 -1.36008D-01 4.51996D-01 7.03037D-02 -8.28094D-01 -4.59555D+00 2.11230D-01 6.37167D-02 1.72517D-01 -3.57703D-02
22 4.32820D-04 5.68100D-02 -9.59092D-02 1.69844D+00 5.49472D-01 1.15547D-01 -1.13870D-01 5.79914D-01 -1.01996D-01 -1.32354D-01
23 -1.47320D-01 1.17205D-01 -1.04387D-01 -1.29214D-01 -2.50913D+00 1.11564D-01 2.18004D-01 -1.27818D-02 -1.24192D-01 2.70386D-01
24 1.31826D-01 4.90727D-02 -3.81017D-01 8.10281D-02 -3.36438D-01 -1.52351D-01 1.54667D-01 8.46717D-02 4.72429D-01 -8.52665D-02
25 -1.79150D-01 9.85314D-02 1.15507D-01 -5.36419D-01 1.03422D-01 -7.40735D-02 -4.80772D-02 -1.23620D-01 1.08819D-01 2.81679D-02
26 1.94380D-01 -2.48801D-01 -2.47484D-01 4.41257D-02 -1.94545D-02 -6.24433D-02 4.75387D-03 3.85877D-02 -1.21930D-03 -1.14816D-01
27 8.63006D-02 -1.16755D-01 2.76028D-02 -6.44527D-02 2.65933D-01 2.55744D-02 -6.07532D-02 -8.31618D-02 -2.05603D-02 8.31685D-03
28 -1.16876D-02 2.65885D-02 6.74185D-03 -1.41255D-01 -1.66386D-01 4.72727D-02 -4.59619D-03 -1.54032D-01 1.14838D-02 7.54556D-02
29 5.61895D-02 -3.50266D-02 5.71127D-02 -5.32538D-01 -1.13709D-01 7.11106D-02 -7.25158D-02 -1.87936D-01 -9.12466D-02 6.84491D-02
30 -8.10667D-02 -2.66596D-02 3.91082D-02 2.34992D-01 5.51209D-02 1.25965D-01 -1.03931D-01 -3.51453D-02 -4.94898D-02 2.39830D-02
31 -1.26219D-01 1.04964D-01 7.49396D-02 -1.22827D-01 -3.17082D-02 -5.97858D-02 3.40394D-01 3.20589D-01 -7.00373D-02 -2.97546D+00
32 8.84512D-02 7.53786D-02 2.39641D-02 8.24862D-02 5.03085D-01 1.77910D-02 -3.47251D-01 -5.53841D-01 1.00783D-02 2.78441D+00
33 -1.29591D-02 -7.83864D-02 -8.20598D-02 -4.71067D-03 -8.40817D-03 -8.61694D-02 -8.75832D-02 -6.69386D-02 5.29826D-01 8.65593D-02
34 -1.60485D-01 3.47377D-01 2.65243D-02 1.87946D+00 -2.77443D-01 -2.02059D-01 -7.20428D+00 -2.22319D-01 -3.00351D-01 -1.79738D+00
35 2.76398D-01 -1.20335D-01 -2.16328D-02 2.34884D-01 -2.58679D+00 5.11683D-02 1.24256D-01 -7.25944D+00 -3.48468D-02 2.35767D+00
36 -4.67670D-03 -1.33366D-01 -4.48666D-01 -1.38817D-01 -2.58038D-01 -9.57923D-02 -3.64820D-01 -1.48025D-01 -5.43900D+00 -1.54394D-01
37 4.52444D-02 -4.57963D-01 -4.04561D-02 -5.38152D-01 -2.36286D-01 7.62765D-02 -3.03443D+00 1.93822D+00 1.42440D+00 2.61616D-01
38 -1.30803D-01 -6.96178D-01 -1.47168D-02 -1.23781D-01 -1.40828D-02 -7.12676D-03 2.58642D+00 3.03954D-01 -7.37789D-01 -5.68253D-03
39 -4.67104D-02 -5.05611D-02 -6.11994D-02 2.69184D-02 2.36925D-01 -9.47559D-03 1.43619D+00 -4.54467D-01 7.96683D-01 -6.13995D-02
40 -7.04686D-02 -7.33212D-02 7.42116D-03 -8.81071D-02 2.18161D-01 1.16112D-02 1.07814D+00 -4.56778D-01 1.27823D-01 -7.56669D-01
41 -1.01061D-01 -2.45157D-03 2.10797D-02 6.42613D-01 -6.64285D-02 1.78375D-02 -1.28164D+00 -4.51164D+00 1.15708D+00 -1.71616D-01
42 4.81297D-02 6.28670D-02 1.38258D-01 -1.12308D-01 -1.43464D-02 1.72171D-01 2.60919D-01 1.01946D+00 1.03516D+00 1.98241D-01
43 -2.39062D+01 1.81528D+01 -2.07889D+01 -4.08552D+00 5.84574D+00 -5.74320D+00 -1.65580D-01 -3.16996D-01 -5.44430D-02 -6.54298D-01
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35 -4.36130D-01 -3.28107D-02 4.29992D-03 6.65593D+00 4.45696D+01
36 3.11865D-02 1.73435D-02 3.48746D-02 -1.52111D+01 -6.14153D+00 2.14263D+01
37 -3.07405D-02 5.58924D-03 -7.12129D-03 -3.06769D+01 2.05423D+00 9.88681D+00 3.50464D+01
38 6.66177D-02 -3.37178D-02 8.73973D-03 3.26132D+00 -8.14301D+00 -8.02884D-01 -1.14718D+00 7.56660D+00
39 -8.12606D-03 -1.26195D-02 -1.49232D-02 9.73827D+00 -5.44122D-01 -8.24747D+00 -1.28792D+01 -2.49949D-02 6.62064D+00
40 6.53474D-02 3.10229D-02 -8.88071D-03 -1.38341D+01 -9.82802D+00 4.68901D+00 -3.81749D+00 -4.12632D+00 2.72622D+00 1.61540D+01
41 1.17582D-01 9.98022D-03 -2.94053D-03 -1.05764D+01 -2.52445D+01 6.85030D+00 -2.39720D+00 1.10658D+00 1.08164D+00 1.27608D+01
42 -3.51534D-02 -8.95032D-03 6.57694D-03 4.69817D+00 6.54214D+00 -7.30376D+00 2.44526D+00 1.59561D+00 2.96086D-01 -7.10696D+00
43 7.46675D-01 -2.62108D-01 -2.52724D-02 -4.28893D+00 -2.02447D+00 1.47969D+00 2.49125D+00 -5.98277D-02 -8.20324D-01 1.08845D+00
44 -6.52749D-01 3.33970D-02 1.57406D-02 -5.73154D+00 -2.21340D+00 2.14600D+00 2.36495D+00 -1.24081D-01 -1.12163D+00 1.70744D+00
45 2.35539D-01 -3.99082D-02 -4.39564D-03 -1.07707D-01 4.24929D-01 2.35795D-01 3.20986D-01 -4.55065D-02 8.13837D-02 2.21122D-02
46 4.88383D-01 -2.65813D-01 7.17329D-03 -5.11633D+00 -2.23241D+00 2.53392D+00 2.56948D+00 1.12959D-01 -1.30166D+00 1.54612D+00
47 -1.16320D-02 -1.85233D-01 2.99303D-02 -5.79152D+00 -2.34604D+00 2.46250D+00 2.44467D+00 -4.88065D-01 -8.16165D-01 1.93984D+00
48 -2.85946D-01 3.56921D-02 1.16870D-02 -7.33037D-01 -7.62737D-01 3.77581D-01 2.59052D-02 -2.97835D-01 -6.70549D-02 1.96891D-01
49 2.02403D-01 -3.34628D-02 -2.03294D-02 -1.17095D+00 -1.04085D-02 5.22038D-01 8.26281D-01 6.60995D-02 -1.99367D-01 3.45309D-01
50 4.77635D-01 -1.01473D-01 -8.90430D-03 5.36102D-01 -8.85147D-03 -1.97459D-01 -3.02581D-01 -3.32552D-01 -1.23889D-01 -1.91973D-01
51 -1.03039D-01 8.59968D-03 4.73017D-03 -1.70973D-01 -1.66683D-01 9.78935D-02 6.96391D-02 -1.94444D-01 2.43193D-01 3.27866D-02
52 6.81669D-01 1.05775D-01 -1.35505D-02 -6.32763D-01 -1.68375D+00 5.02964D-01 5.37229D-01 2.06908D-01 -3.34593D-01 3.66047D-01
53 -4.07929D-01 6.76237D-01 -2.66469D-02 6.53050D-01 2.14585D-01 -3.81135D-01 -2.67607D-01 -2.44057D-02 2.23904D-01 5.58436D-01
54 1.77817D-02 -8.13244D-02 -8.45546D-01 -1.85923D+00 -7.76742D-01 -3.28896D-01 1.08813D+00 4.36201D-02 -2.72775D-01 4.29605D-01
55 4.68739D-01 2.94233D-01 -5.14040D-03 -1.56786D-02 5.22296D-02 3.13571D-03 2.35755D-01 -1.08859D-02 -8.80160D-02 -1.15950D-01
56 5.96527D-01 3.39717D-01 -2.97772D-02 1.43664D-02 -2.68035D-01 3.69955D-02 1.35559D-01 3.56912D-02 -7.79731D-02 -2.08702D-02
57 -1.49303D-01 3.42971D-02 -7.58568D-01 -1.04765D-01 1.43962D-02 -7.97858D-02 5.12884D-02 3.06746D-02 -2.36116D-02 1.28926D-02
58 -2.00517D+01 -2.39788D+01 1.02063D-01 1.99841D+00 1.11814D+00 -8.41648D-01 -8.31479D-01 -1.34792D-01 3.29106D-01 -5.96055D-01
59 -3.82808D+01 -1.04275D+02 -1.68956D-01 5.16653D-01 8.31513D-01 -2.65577D-01 -2.97480D-01 -1.49153D-01 1.43091D-01 -2.14143D-01
60 7.39375D-02 -3.35826D-01 -1.32759D+00 -9.50256D-01 -5.36282D-01 4.17355D-01 4.88850D-01 3.70529D-02 -1.96029D-01 2.88564D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.71997D+01
42 -8.60399D+00 5.47913D+00
43 1.08508D+00 -5.36225D-01 9.60896D+01
44 1.69248D+00 -7.79960D-01 -6.93302D+01 1.49987D+02
45 -1.11542D-01 -1.77298D-01 7.72296D+01 -1.19560D+02 1.71848D+02
46 1.48104D+00 -7.77908D-01 4.57832D+00 -5.24778D+00 -1.00594D+01 7.59194D+01
47 1.94868D+00 -1.03951D+00 -5.13149D+00 4.26655D+00 1.75454D+01 -2.79352D+01 7.19039D+01
48 3.80106D-01 -1.60433D-01 6.49803D+00 -7.31357D+00 -1.98796D+01 -7.76809D+01 8.27909D+01 2.70588D+02
49 1.90108D-01 -2.06923D-01 4.80550D+00 1.07901D+01 4.58376D+00 3.13236D+00 9.18218D+00 -1.02367D+00 8.55451D+01
50 -1.19935D-01 1.42909D-01 -5.83901D+00 -1.52628D+01 -3.96110D+00 -1.33240D+00 -5.75046D+00 -2.98303D-01 8.69178D+01 3.05520D+02
51 6.47908D-02 -1.23658D-01 8.62891D+00 1.97103D+01 4.57206D+00 -1.07232D+01 -2.45859D+01 -1.13865D+00 1.61670D+01 4.49701D+01
52 9.51498D-01 -1.16379D-01 5.08139D-02 -5.31649D-02 -7.70205D-03 5.30060D-02 -9.24848D-02 1.20703D-02 -5.33589D-01 2.67992D-03
53 -1.39736D+00 1.70483D-01 4.51810D-02 -1.56246D-02 5.17918D-02 -1.77255D-02 3.32433D-02 8.10554D-02 -4.02877D-04 -2.51773D-01
54 9.12342D-01 -3.89156D-01 2.36312D-01 -3.49524D-01 3.00174D-01 3.91326D-02 -2.12524D-01 -2.60056D-01 9.45558D-02 5.98638D-03
55 -1.95006D-01 8.06286D-02 -2.81471D-01 -1.59530D-01 1.89694D-01 -2.44780D-01 -8.48538D-02 -1.98863D-01 -1.29351D-01 -2.43072D-01
56 -4.29325D-02 3.89947D-02 5.14917D-02 -2.07851D-01 2.07075D-01 7.63413D-03 -8.13406D-02 -1.12609D-01 1.82437D-02 1.35742D-01
57 5.06980D-02 -1.56994D-02 9.19268D-02 1.32901D-03 -4.31352D-02 -1.89710D-01 6.28059D-03 2.71508D-01 -1.47312D-01 -4.11497D-01
58 -7.96252D-01 3.46999D-01 -2.15808D-01 2.38441D-01 -1.79735D-01 -1.73184D-01 1.60334D-01 3.27688D-01 -1.00964D-01 -9.18205D-02
59 -3.24155D-01 7.43151D-02 1.63903D-01 1.61189D-01 -2.70654D-02 1.76443D-01 1.96052D-01 2.41355D-01 2.71924D-01 2.60467D-01
60 3.41592D-01 -1.76108D-01 -9.10064D-03 -1.32619D-01 7.61502D-02 8.61312D-02 -1.18389D-01 -1.81970D-01 -7.32398D-02 -2.08431D-01
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 5.26325D+01
52 4.39493D-02 1.09582D+02
53 2.67480D-03 1.16897D+02 2.89176D+02
54 -2.06024D-02 -3.77271D+00 -3.17514D+00 2.11331D+01
55 6.88486D-03 5.10916D-01 -1.21113D+00 -9.54684D-02 1.28430D+02
56 6.24970D-02 7.57819D-01 -7.89388D-01 -1.04562D-01 -1.31201D+02 2.75327D+02
57 -6.52707D-02 4.04454D-02 -6.60444D-02 -4.88466D-01 1.35375D+00 9.28051D-01 2.19348D+01
58 -1.67804D-02 -8.53887D-01 1.53649D+00 -5.83754D-02 1.92781D-01 6.36590D-02 -7.51550D-03 1.10623D+02
59 4.82681D-02 -1.11608D+00 -6.09960D-01 1.02481D-01 1.79995D-01 3.22150D-01 2.62424D-02 1.42325D+02 4.13226D+02
60 -3.70874D-02 8.78124D-02 4.03485D-02 4.20043D-01 -6.66428D-02 7.71468D-02 -5.97536D-01 -4.11039D-01 7.79833D-01 5.77959D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -76.03 -60.88 -41.06 -23.33 11.70 18.52
1 0.06377 0.02436 -0.00429 -0.00431 0.02461 0.01014
2 0.04603 -0.07574 0.00751 -0.01682 -0.02440 0.02120
3 -0.03298 -0.02722 -0.13632 -0.02876 0.01898 0.04149
4 0.06443 0.02439 -0.00104 -0.00462 0.02219 0.00856
5 0.02536 -0.06615 -0.00344 0.00677 0.00012 0.00450
6 -0.00606 -0.00830 -0.08658 -0.02495 -0.00281 -0.00308
7 0.07001 0.01668 0.00415 -0.02185 0.00641 0.02142
8 0.02379 -0.06079 -0.00798 0.01890 0.01081 -0.00285
9 0.00166 -0.00600 -0.05280 -0.05076 0.00973 -0.03720
10 0.06991 0.01671 0.00486 -0.02258 0.00507 0.02071
11 0.01387 -0.05127 -0.01533 0.03659 0.03009 -0.01563
12 0.02002 -0.00689 -0.02027 -0.04919 -0.01238 -0.08226
13 0.06039 0.02593 -0.00213 -0.00473 0.02182 0.00838
14 0.00755 -0.04615 -0.01991 0.04768 0.04141 -0.02339
15 0.02933 -0.00182 -0.01557 -0.02253 -0.05294 -0.09558
16 0.05613 0.03399 -0.00848 0.01355 0.03935 -0.00399
17 0.01110 -0.05071 -0.01652 0.03782 0.03236 -0.01647
18 0.02610 0.00737 -0.03685 0.00666 -0.06553 -0.06391
19 0.05692 0.03416 -0.00829 0.01355 0.03934 -0.00459
20 0.01789 -0.06060 -0.00830 0.01717 0.01322 -0.00381
21 0.00932 0.00470 -0.07033 0.00520 -0.04011 -0.01888
22 0.04711 0.04477 -0.01545 0.03634 0.05893 -0.02227
23 0.02146 -0.06791 -0.00491 0.00532 0.00646 0.00233
24 0.01786 0.02347 -0.08150 0.03801 -0.05554 0.01146
25 0.04098 0.04868 0.00063 0.03866 0.04870 -0.04789
26 0.02956 -0.08378 -0.00055 -0.02730 0.00872 0.00280
27 0.01696 0.01992 -0.10380 0.04204 -0.04469 0.04421
28 0.03590 0.04377 -0.03878 0.05054 0.08168 -0.00804
29 0.01902 -0.05350 -0.00563 0.02974 0.00110 0.00396
30 0.01647 0.03842 -0.06700 0.05723 -0.08124 0.00514
31 0.05874 0.02562 -0.00205 -0.00411 0.02162 0.00702
32 0.00290 -0.03215 -0.02616 0.06700 0.06204 -0.03771
33 0.04543 -0.00421 0.00975 -0.02289 -0.08097 -0.13695
34 0.07860 0.00473 0.00941 -0.04155 -0.01111 0.03732
35 0.03099 -0.06734 -0.00581 0.01107 0.00086 0.00471
36 -0.01447 -0.00061 -0.04685 -0.07996 0.04652 -0.02994
37 0.07271 0.00978 0.00695 -0.05630 -0.01723 0.05971
38 0.03452 -0.07313 -0.00512 0.00347 -0.02496 0.02162
39 -0.01600 0.00611 -0.05376 -0.12260 0.03232 0.02709
40 0.07728 -0.00026 0.01743 -0.03728 -0.01700 0.02625
41 0.02386 -0.06148 -0.00535 0.01760 0.02217 -0.00867
42 -0.01830 -0.00492 -0.03232 -0.06362 0.08617 -0.08065
43 0.09557 0.03193 0.02933 -0.01267 0.00419 -0.00482
44 0.03513 -0.05289 0.02730 -0.07084 -0.03843 0.03584
45 -0.06354 -0.01002 -0.13799 -0.07245 0.01807 0.06365
46 0.05554 0.00619 -0.03426 -0.01687 0.03221 0.04548
47 0.08649 -0.11630 -0.00903 0.03510 -0.02058 0.01495
48 -0.05017 -0.01882 -0.14012 -0.05246 0.01985 0.05625
49 0.05318 0.03534 -0.00689 0.01560 0.03815 -0.00778
50 0.04737 -0.07205 0.01433 -0.03418 -0.03166 0.02750
51 -0.01450 -0.06918 -0.17036 0.02852 0.03197 0.04271
52 0.07919 0.00929 0.01161 -0.03713 -0.00939 0.02986
53 0.00979 -0.04752 -0.01815 0.04326 0.03734 -0.02027
54 0.02620 -0.01069 0.00096 -0.06923 0.00209 -0.10723
55 0.05249 0.04059 -0.01300 0.02686 0.05198 -0.01300
56 0.00907 -0.04682 -0.01915 0.04580 0.03994 -0.02176
57 0.03612 0.01568 -0.02757 0.02942 -0.09661 -0.07395
58 0.06123 0.01638 0.00243 -0.01797 0.00770 0.01728
59 0.00194 -0.02867 -0.02784 0.07219 0.06717 -0.04148
60 0.04672 -0.01329 0.02428 -0.04732 -0.07155 -0.15454
7 8 9 10 11 12
Frequency 34.76 54.11 74.56 151.29 172.58 175.53
1 -0.00020 0.00124 -0.01944 -0.01005 -0.01215 -0.01838
2 -0.00952 -0.01014 0.03733 0.02183 0.00395 0.01532
3 0.03502 0.07599 -0.11739 -0.08697 0.00331 0.01973
4 -0.00150 -0.00112 -0.01419 -0.00156 -0.01260 -0.01876
5 -0.00552 -0.01432 0.00989 -0.00175 0.00717 0.01717
6 0.01259 0.02897 -0.05028 0.05324 -0.01142 0.02294
7 0.00911 -0.00130 -0.00988 -0.00183 -0.01103 -0.00914
8 -0.00968 -0.01281 0.00723 -0.00297 0.00727 0.01139
9 0.00306 0.00699 -0.01372 0.07577 -0.08840 0.04567
10 0.00924 -0.00153 -0.00951 -0.00218 -0.01054 -0.00599
11 -0.02413 -0.01046 0.00390 -0.00348 0.00225 0.00258
12 -0.00572 0.01256 0.00835 0.06953 -0.14555 0.05866
13 0.00059 0.00048 -0.01451 -0.00314 -0.01253 -0.01688
14 -0.02825 -0.00880 0.00094 -0.00327 -0.00067 -0.00198
15 -0.01798 0.02954 -0.00270 0.02163 -0.00479 0.01235
16 -0.00850 0.00178 -0.01867 -0.00224 -0.01483 -0.02818
17 -0.02327 -0.00902 0.00475 -0.00464 0.00048 0.00660
18 -0.01366 0.01119 -0.01023 0.08846 0.13130 -0.00934
19 -0.00906 0.00128 -0.01911 -0.00254 -0.01328 -0.02607
20 -0.01163 -0.01402 0.00359 -0.00533 0.00156 0.01190
21 0.00353 0.01030 -0.02340 0.09046 0.07419 0.00892
22 -0.02084 0.00991 -0.00554 0.00288 0.00900 0.01521
23 -0.00710 -0.01659 -0.00990 -0.00350 -0.00780 -0.01096
24 0.00962 -0.03414 0.02696 0.01683 0.01256 -0.00837
25 -0.02596 -0.05614 -0.08709 0.02067 0.03665 0.04468
26 0.00029 0.02655 -0.03925 0.04110 0.01958 -0.06341
27 0.01420 0.03541 0.13183 -0.01458 -0.02495 -0.02669
28 -0.02528 0.08228 0.08886 -0.00510 0.01845 0.05653
29 -0.01035 -0.06437 0.00057 -0.04640 -0.04528 0.01260
30 0.00949 -0.14745 -0.02983 -0.03062 -0.04020 -0.00641
31 -0.00018 0.00057 -0.01424 -0.00529 -0.01221 -0.01745
32 -0.03698 -0.00632 -0.00487 -0.00174 -0.01250 -0.02910
33 -0.03318 0.05103 0.00560 -0.12890 0.01198 -0.02846
34 0.02702 -0.00024 -0.00075 -0.00771 0.00558 0.00892
35 0.00206 -0.00908 0.01165 -0.00174 0.01411 0.02392
36 0.00004 -0.04194 0.02646 0.01324 -0.01113 -0.00587
37 -0.02983 -0.00550 0.00182 -0.01608 0.02307 -0.00371
38 0.00278 0.00924 0.00595 0.01799 0.00059 0.05776
39 -0.14804 -0.05647 0.03601 -0.01152 0.02809 -0.04582
40 0.09364 0.00305 0.00537 -0.00435 0.01462 0.03956
41 0.01327 -0.02507 0.01952 -0.01985 0.03613 -0.00005
42 0.14086 -0.07399 0.06045 -0.02618 0.05073 -0.02292
43 -0.01463 -0.02413 0.03429 0.08218 -0.02615 -0.02540
44 -0.07851 -0.07074 0.08117 -0.05189 0.08922 0.32947
45 -0.01919 0.03496 -0.10973 -0.21180 0.09308 0.31596
46 0.00720 0.03425 -0.05669 -0.11139 0.00547 -0.00124
47 0.07469 0.07118 0.00625 0.13135 -0.11163 -0.38670
48 0.00641 0.05724 -0.11845 -0.16394 0.05290 0.17745
49 0.00397 -0.00494 -0.03029 -0.00701 -0.01086 -0.02414
50 -0.02720 -0.02343 0.05270 0.01043 0.02159 0.08421
51 0.12739 0.16909 -0.17759 -0.02653 -0.09878 -0.37035
52 0.01543 -0.00339 -0.00548 -0.00161 -0.01220 -0.00027
53 -0.02730 -0.00986 0.00243 -0.00417 0.00175 -0.00048
54 -0.00370 -0.00102 0.03680 0.04544 -0.23007 0.06985
55 -0.01622 0.00154 -0.02088 -0.00195 -0.01868 -0.03176
56 -0.02793 -0.00900 0.00392 -0.00457 -0.00158 0.00487
57 -0.02189 -0.00179 0.00469 0.07155 0.22700 -0.04205
58 0.00580 -0.00102 -0.01012 -0.00608 -0.00539 0.00328
59 -0.03911 -0.00578 -0.00645 -0.00139 -0.01470 -0.03671
60 -0.03376 0.05587 0.01707 -0.17941 -0.09202 -0.01316
13 14 15 16 17 18
Frequency 196.73 236.85 307.93 320.35 346.90 389.11
1 -0.03740 -0.00256 0.06492 0.02463 0.01712 0.02571
2 -0.01511 -0.03035 0.04490 -0.02261 -0.14026 -0.04638
3 0.00852 -0.01202 0.00270 0.04721 -0.02065 -0.01678
4 -0.03786 -0.00209 0.05597 0.01242 0.01118 0.02396
5 -0.00597 -0.04338 0.00118 0.00607 -0.02224 0.00544
6 0.00369 -0.01393 0.02643 -0.11454 -0.04218 0.07520
7 -0.03517 -0.02727 0.02084 0.01007 -0.03010 0.02007
8 -0.00219 -0.03106 0.03715 0.01280 0.00754 0.00884
9 -0.00652 -0.00558 0.00922 -0.04643 -0.01302 0.09470
10 -0.03834 -0.03717 0.01852 0.01111 -0.01333 0.02026
11 -0.00889 -0.00982 0.02806 0.00997 -0.00598 0.00235
12 -0.00426 0.00269 -0.00890 0.08745 0.01352 -0.09461
13 -0.03668 -0.00172 -0.00417 0.00282 0.01003 0.02819
14 -0.00283 0.02227 0.00555 0.00407 -0.00594 -0.00131
15 -0.00428 0.00091 -0.01866 0.08054 0.00229 0.00355
16 -0.03201 0.03282 0.01543 0.00253 0.03343 0.01639
17 -0.00083 -0.00522 -0.01549 -0.00001 -0.01238 -0.00153
18 -0.01696 0.00115 -0.03672 0.11561 -0.00532 0.07428
19 -0.03262 0.02435 0.01595 0.00060 0.04345 0.00699
20 -0.00592 -0.02987 -0.04285 -0.00450 -0.00602 0.00982
21 -0.00700 -0.00494 0.01074 -0.05681 -0.01799 -0.03858
22 0.01959 -0.01500 -0.01780 -0.02147 0.02782 -0.03492
23 -0.03301 -0.02107 -0.08512 -0.01387 0.01723 0.01169
24 -0.00780 0.00207 0.00797 -0.03762 0.01125 -0.05839
25 0.05642 -0.03945 -0.01050 -0.03826 -0.00339 -0.06484
26 -0.08806 0.02442 -0.07521 -0.06562 0.07641 -0.07856
27 -0.03936 0.01916 -0.00604 -0.00398 0.03024 -0.00999
28 0.04768 -0.06155 -0.05617 -0.00940 -0.01347 -0.00444
29 0.00015 -0.04765 -0.11334 0.01955 -0.00863 0.07520
30 0.01389 0.00120 -0.00223 -0.00008 0.00366 -0.01070
31 -0.03763 0.00148 -0.00214 0.00147 0.01164 0.03460
32 0.00608 0.16442 0.00576 0.01418 -0.07681 0.01274
33 0.01427 -0.00090 0.01268 -0.07238 -0.00153 -0.00513
34 0.02132 0.01792 -0.02043 0.01029 -0.04742 -0.00938
35 0.03275 -0.01169 0.06488 0.01517 0.04731 0.00331
36 0.00918 -0.00180 0.00017 -0.01911 0.00951 0.04525
37 0.04151 0.02629 -0.02897 0.01830 -0.03264 -0.02706
38 0.10317 0.05213 0.04628 -0.01599 0.11542 0.03584
39 0.04550 0.00571 -0.00315 0.00787 0.01975 -0.01184
40 0.07006 0.07638 -0.06130 -0.01178 -0.00508 0.00013
41 -0.00488 -0.04614 0.08651 0.03655 0.02594 -0.02119
42 -0.00755 0.00263 0.00241 0.00202 -0.00147 -0.01530
43 -0.04436 0.00851 0.10897 -0.10452 -0.05168 0.05682
44 -0.23889 0.07953 0.06376 -0.06169 -0.15206 -0.06550
45 -0.19508 0.08327 -0.00756 0.08939 0.01212 -0.05448
46 -0.05694 0.01538 0.05703 0.16625 0.00479 -0.07538
47 0.24941 -0.14749 0.06071 0.01375 -0.21088 -0.06617
48 -0.09743 0.03912 -0.00536 0.08455 0.00228 -0.04617
49 -0.01664 -0.02946 0.03592 0.02090 0.08632 0.07321
50 -0.07210 0.00242 0.05742 -0.03942 -0.15505 -0.05701
51 0.27624 -0.13448 -0.01050 0.14959 -0.05243 -0.04961
52 -0.03610 -0.05667 0.04405 0.01940 -0.01271 0.01580
53 -0.01080 -0.00145 0.01723 0.00707 -0.00513 0.00247
54 0.00231 0.00858 -0.00569 0.12188 0.03079 -0.24147
55 -0.02992 0.04806 0.04989 0.00695 0.04542 0.00717
56 0.00092 0.00295 0.00347 0.00253 -0.00530 -0.00706
57 -0.02192 0.00367 -0.05939 0.17175 -0.00020 0.13356
58 -0.04453 -0.11370 -0.00184 -0.00642 0.07958 0.02424
59 0.00852 0.20661 0.00514 0.01685 -0.10128 0.01650
60 0.02165 -0.00613 0.03255 -0.10367 -0.03041 0.16265
19 20 21 22 23 24
Frequency 397.33 403.01 433.62 467.29 538.12 546.42
1 -0.01576 -0.02006 -0.01473 -0.12092 -0.01529 -0.06445
2 -0.11372 -0.06303 -0.00518 0.02291 -0.01354 0.01551
3 -0.02197 -0.01096 -0.00059 0.00783 0.00025 0.00449
4 -0.01338 -0.01661 -0.00951 -0.07792 -0.01804 -0.03521
5 0.03071 0.01049 0.00978 0.00104 0.05183 -0.05388
6 0.06232 0.01806 -0.01671 -0.00583 -0.10601 0.02941
7 0.02159 0.00315 0.00266 -0.01136 0.02929 -0.02407
8 0.03095 0.01272 0.00356 -0.02910 0.02644 -0.03189
9 0.00575 -0.01508 -0.00011 -0.01817 0.10912 0.08006
10 0.01684 0.00028 0.01793 0.01967 0.02501 -0.04300
11 0.02004 0.00348 0.11802 -0.05035 -0.01383 -0.00083
12 0.01967 0.01784 -0.00484 0.00963 -0.01314 -0.02918
13 -0.00153 -0.00666 0.01363 0.11511 -0.00717 -0.02050
14 0.01448 0.00264 0.12262 -0.01428 -0.02404 0.02107
15 0.00042 0.00776 -0.00581 -0.00068 -0.11859 0.05206
16 -0.02449 -0.01484 -0.01187 0.01810 -0.03679 0.02247
17 0.02356 0.00774 0.12733 0.01976 -0.00835 0.01412
18 -0.03146 -0.01088 0.00433 -0.00691 0.02709 0.01861
19 -0.02871 -0.01539 -0.00188 -0.01607 -0.03057 0.03230
20 0.02870 0.01121 0.01307 0.02580 0.02811 -0.02996
21 0.03851 0.03333 -0.01087 0.01140 -0.04199 -0.11571
22 -0.02884 -0.00875 0.00221 -0.00595 0.00926 0.07592
23 -0.00130 0.00041 -0.03495 -0.01381 -0.00906 -0.02967
24 0.01036 0.01888 -0.00196 -0.00256 0.03781 -0.05240
25 -0.02529 0.00659 -0.01016 0.00077 0.03193 0.00290
26 -0.03052 0.00973 -0.02240 -0.02470 0.02170 0.04273
27 -0.00221 0.00371 0.01157 -0.00129 0.01030 0.02869
28 -0.01510 -0.00432 -0.04269 -0.01346 -0.00258 -0.01215
29 -0.00120 -0.02115 -0.05937 -0.02429 -0.05246 -0.02204
30 -0.02066 -0.00782 0.00047 -0.00200 -0.00145 0.03892
31 -0.00036 -0.00990 0.01302 0.15174 -0.00663 -0.03311
32 0.02103 0.01109 -0.06160 0.01160 0.02363 -0.02421
33 0.03878 -0.06105 -0.00208 -0.00094 0.02774 -0.00737
34 0.04708 0.03417 -0.00288 -0.01374 0.03420 0.05018
35 0.01999 0.01880 -0.04281 0.01557 0.01358 0.02815
36 -0.01427 -0.02421 0.00872 -0.00211 0.08577 0.00664
37 0.06141 0.04444 0.00023 -0.00756 -0.01020 0.04539
38 -0.06475 -0.04520 -0.00688 0.02732 -0.01543 -0.03483
39 -0.00692 -0.00085 0.00491 0.00033 -0.02946 -0.02272
40 0.00823 0.00096 0.04750 -0.02822 -0.00788 -0.01383
41 0.06731 0.05524 -0.07501 0.03059 -0.00369 0.07373
42 -0.01486 -0.00472 0.00002 0.00447 -0.03732 -0.01289
43 -0.04089 -0.03691 -0.04707 -0.12172 -0.14614 0.02358
44 -0.16564 -0.07917 -0.02658 0.02015 -0.06214 0.06659
45 -0.05292 -0.01562 -0.00052 0.00757 0.03666 -0.00279
46 -0.13656 -0.06167 -0.01406 -0.10616 0.06733 -0.05682
47 -0.17631 -0.09092 -0.01334 0.02592 -0.02961 0.04326
48 -0.04229 -0.01463 0.00238 0.01133 0.03497 -0.00421
49 0.11771 0.03885 0.01093 -0.12848 0.04829 -0.13348
50 -0.15226 -0.07923 -0.01731 0.02020 -0.04490 0.04399
51 -0.06829 -0.02967 0.01219 0.02117 0.05214 -0.02036
52 0.01939 -0.00121 -0.05177 -0.03054 0.06436 -0.09116
53 0.01987 0.00412 0.14895 -0.02278 -0.03102 0.02068
54 0.03843 -0.00963 0.00313 0.02153 0.07492 -0.16875
55 -0.03285 -0.02097 0.04649 -0.05564 -0.08466 0.06467
56 0.01889 0.00383 0.16003 -0.02594 -0.03600 0.03889
57 -0.10408 -0.01523 0.02892 -0.00509 0.24770 0.02415
58 -0.01741 -0.00794 0.17291 0.12065 -0.05995 0.01480
59 0.02825 0.00871 -0.11998 0.02505 0.04338 -0.04248
60 -0.45996 0.80427 0.04821 -0.00984 0.02059 -0.07863
25 26 27 28 29 30
Frequency 607.24 670.60 717.58 731.15 749.14 771.05
1 -0.00565 0.00519 -0.02228 -0.07041 -0.02192 -0.12084
2 -0.00382 -0.01497 0.01988 -0.00279 0.00353 -0.00309
3 0.00221 -0.01789 -0.00101 0.00437 -0.01205 0.00947
4 0.00264 0.00029 -0.00473 -0.00152 -0.00250 0.00932
5 -0.06404 -0.06506 0.05054 0.00146 0.02749 -0.00637
6 0.04028 -0.11574 -0.02942 0.00475 -0.04611 -0.00146
7 -0.02900 -0.00422 -0.06646 0.05988 0.03644 0.06050
8 -0.03305 -0.05077 0.06770 -0.00182 0.00528 -0.00608
9 -0.01362 0.08014 0.00943 -0.09494 0.09491 0.01846
10 -0.03713 -0.02214 -0.07125 0.07330 0.04674 0.07315
11 0.00827 0.01687 -0.03254 0.03285 0.01027 0.06261
12 0.05881 -0.03563 -0.01286 -0.01750 0.01368 0.00482
13 -0.00372 0.00353 -0.00607 -0.01668 -0.00592 -0.02082
14 0.03003 0.03397 -0.00301 -0.00854 -0.01839 0.00359
15 -0.18360 0.03441 0.00490 0.00718 -0.04120 0.00332
16 0.04166 0.01934 0.09638 0.00721 -0.01786 0.08563
17 0.00830 0.01813 -0.03941 -0.01962 -0.00980 -0.06226
18 0.05517 -0.03741 -0.00913 0.00934 0.00370 -0.00469
19 0.03214 0.00222 0.08493 0.00969 -0.00859 0.06329
20 -0.03550 -0.05289 0.06923 -0.02287 0.00332 -0.00036
21 0.03627 0.12691 0.06260 0.07239 0.07854 -0.04383
22 -0.01257 -0.06069 0.03235 0.06198 0.07690 -0.06473
23 0.00681 0.01070 0.04014 -0.03203 -0.02540 0.04855
24 -0.03349 0.02448 -0.03003 -0.09116 -0.09471 0.07436
25 -0.02744 -0.01740 0.01234 -0.03039 -0.02137 0.03008
26 -0.01416 -0.00638 -0.06475 0.01045 0.00375 -0.02841
27 -0.01267 -0.03364 0.03866 0.01266 0.02475 -0.00527
28 0.00626 0.02793 -0.06066 -0.00548 -0.01833 -0.00405
29 0.04366 0.03827 -0.00610 0.01772 0.00813 -0.00317
30 -0.00055 -0.00683 -0.03580 0.03158 0.02650 -0.04100
31 -0.00265 0.00482 -0.01594 -0.04249 -0.01409 -0.05865
32 -0.02072 -0.00910 -0.02191 0.01088 0.00891 0.00094
33 0.03120 0.00409 0.00075 -0.00265 0.01184 0.00075
34 0.01418 0.04080 -0.00489 0.03582 -0.05350 -0.01419
35 0.00851 0.00603 0.04007 -0.00049 -0.02678 -0.03234
36 -0.02802 0.04223 0.02750 0.11708 -0.13382 -0.03986
37 0.02260 0.02004 -0.02613 -0.01570 0.01564 0.01764
38 -0.00582 0.00550 -0.06135 0.02447 0.01452 0.03043
39 -0.00162 -0.02390 0.00845 -0.03337 0.03559 0.00291
40 -0.00597 -0.02456 0.05694 -0.03019 0.00375 -0.02329
41 0.03276 0.02829 -0.01152 -0.01506 0.00118 -0.00469
42 0.00355 -0.01091 -0.02819 -0.02469 0.04241 0.02318
43 0.07910 -0.04591 -0.06608 -0.07014 -0.14411 -0.09965
44 0.05507 0.03672 0.00700 -0.01466 -0.03117 -0.00737
45 0.00158 0.05871 0.01438 -0.00341 0.03346 -0.00258
46 0.00643 0.19596 0.02118 -0.09883 0.05824 -0.12453
47 0.03705 0.04724 0.02334 -0.02968 -0.02331 -0.00389
48 -0.00776 0.02902 0.01328 0.00320 0.02654 0.00550
49 -0.09792 -0.11668 -0.01299 -0.04587 0.02434 -0.12497
50 0.03096 0.01278 0.01018 -0.01094 -0.02487 0.00016
51 -0.00484 0.07486 0.03031 -0.01069 0.04641 -0.00662
52 -0.07669 -0.09697 -0.03652 0.13651 0.08271 0.12019
53 0.03136 0.05203 -0.05044 0.00594 -0.01005 0.03924
54 0.30012 -0.14235 0.01272 0.19525 -0.17305 -0.05718
55 0.09258 0.08647 0.09980 0.04605 -0.03502 0.16204
56 0.03774 0.05703 -0.03832 0.00298 -0.01987 -0.01840
57 0.24781 -0.19993 -0.08447 -0.13766 -0.09512 0.07171
58 0.05510 0.05170 0.03677 -0.05571 -0.04898 -0.02970
59 -0.04272 -0.02705 -0.04151 0.01401 0.02129 -0.01199
60 0.04144 -0.00894 0.00645 0.02931 0.00911 -0.01137
31 32 33 34 35 36
Frequency 791.06 835.50 866.92 879.88 979.76 993.20
1 -0.04813 -0.00025 0.00024 0.00602 0.00401 -0.01271
2 0.00076 0.00961 0.00477 0.03230 0.01156 -0.10192
3 0.00318 0.00212 0.00051 -0.00059 0.00273 -0.04893
4 0.01332 0.00083 0.00316 -0.00094 0.00965 0.00193
5 0.00400 0.00608 0.01053 0.08674 -0.00256 -0.00854
6 -0.00356 -0.00084 0.00184 0.00150 -0.00211 0.03769
7 -0.00988 -0.00014 -0.00292 -0.04165 -0.04826 -0.03328
8 0.06694 0.00050 0.00504 0.04872 0.05634 0.09939
9 0.01206 -0.05801 -0.03104 0.00994 0.00400 -0.00790
10 0.01724 0.00005 -0.00463 -0.06391 -0.03760 0.01046
11 0.04253 -0.00193 0.00310 -0.02375 0.13440 0.01850
12 -0.00497 0.12288 0.06237 -0.01180 -0.00025 0.00596
13 -0.00250 -0.00123 -0.00168 -0.00164 -0.03679 -0.00320
14 0.00142 0.00061 0.00336 0.01535 0.00347 -0.01698
15 0.00108 -0.08167 0.02820 -0.00205 0.00110 -0.00331
16 0.02326 0.00467 0.01357 0.06202 -0.02862 -0.01303
17 -0.04400 -0.00471 -0.00865 -0.02774 -0.13350 0.00071
18 0.00213 0.06592 -0.12275 0.01627 -0.00063 0.00316
19 -0.00181 -0.00049 0.01280 0.03843 -0.04829 0.01129
20 -0.05935 -0.00154 0.00970 0.04947 -0.08104 0.05855
21 -0.00854 -0.02325 0.05224 -0.00384 -0.00319 -0.00814
22 -0.04789 -0.00389 0.00498 -0.03181 0.02835 -0.01299
23 -0.07231 -0.00130 -0.01975 -0.07239 0.03088 -0.01274
24 0.00722 0.01241 -0.02886 0.00272 -0.01247 -0.01342
25 -0.04504 0.00010 -0.01800 -0.05111 0.03120 -0.00065
26 0.05334 0.00101 0.00441 0.02836 -0.00235 0.00467
27 -0.05966 -0.00355 -0.00772 -0.05154 0.03236 -0.00227
28 0.07487 0.00214 0.00828 0.05199 -0.02245 0.01191
29 0.00053 -0.00200 0.00398 -0.01960 0.01627 -0.01930
30 0.05554 -0.00080 0.01441 0.04852 -0.01974 0.01668
31 0.02460 -0.00043 -0.00609 -0.00063 0.08955 0.01115
32 0.00251 -0.00031 -0.00110 -0.00926 -0.00047 -0.00154
33 -0.00006 0.01813 -0.00409 -0.00034 -0.00120 0.00149
34 -0.04748 0.00628 0.00794 0.03155 0.01477 0.03382
35 0.07071 0.00337 -0.00703 -0.07680 -0.02625 -0.02138
36 -0.01079 0.04588 0.02568 -0.00533 0.01045 -0.00559
37 -0.05874 -0.00488 0.00543 0.06878 0.03603 0.01002
38 -0.06603 -0.00245 0.00397 0.03730 0.00284 0.01140
39 0.03612 -0.00942 -0.00895 -0.02966 -0.01639 -0.00619
40 0.09231 0.00117 -0.00747 -0.06537 -0.01473 -0.02697
41 0.00347 -0.00261 -0.00397 -0.02388 -0.00930 -0.03090
42 -0.02939 -0.01052 -0.00238 0.02885 0.00523 0.01388
43 -0.05224 -0.01830 -0.01586 -0.13512 -0.04314 0.15152
44 -0.00948 -0.01753 -0.01072 -0.07540 -0.02338 0.22694
45 -0.00199 -0.00825 -0.00269 -0.01096 -0.00503 0.14277
46 -0.05220 -0.02033 -0.02252 -0.06737 -0.04946 0.35511
47 -0.00769 -0.01525 -0.01393 -0.07478 -0.01968 0.20712
48 0.00357 0.00316 -0.00201 0.01311 -0.00252 -0.02364
49 -0.06396 0.02924 0.01721 0.18806 0.04057 -0.47720
50 0.00720 -0.00033 -0.00037 -0.03035 -0.00417 0.04289
51 0.00117 -0.00613 -0.00193 -0.01354 -0.00240 0.11289
52 0.08760 -0.06133 -0.04150 -0.08752 -0.11487 0.15638
53 0.00924 0.01610 0.01399 -0.01451 0.17754 -0.05218
54 0.00392 -0.67874 -0.38029 0.08425 0.01606 -0.05162
55 0.08055 0.03132 -0.03161 0.07520 -0.10075 -0.11668
56 -0.01288 0.01103 -0.03632 -0.02234 -0.18226 -0.05980
57 -0.00352 -0.35029 0.71350 -0.09863 -0.00563 -0.02771
58 0.02755 -0.00154 0.00665 0.05926 0.05296 -0.02123
59 0.00105 0.00041 -0.00593 -0.03044 0.01702 0.01020
60 -0.00222 0.00920 -0.04042 0.01247 0.00120 -0.00829
37 38 39 40 41 42
Frequency 1032.95 1072.49 1173.41 1186.35 1210.95 1294.77
1 -0.00027 0.03175 0.00994 0.06836 0.00940 -0.01040
2 0.03946 -0.01283 0.02575 0.00434 -0.04981 -0.01537
3 -0.11862 0.00477 -0.00109 -0.00239 -0.00089 -0.00066
4 -0.00174 -0.05053 -0.01158 -0.18326 -0.02409 0.06393
5 0.00086 -0.00305 -0.04686 -0.01033 0.10747 0.03249
6 0.09989 -0.00498 -0.00024 0.00530 0.00480 -0.00171
7 0.01617 0.03734 -0.04170 -0.05166 0.04996 0.04851
8 -0.04216 -0.11276 -0.00112 -0.02276 -0.00683 -0.10464
9 -0.01886 -0.00122 0.00305 0.00223 -0.00431 -0.00338
10 -0.00015 0.01236 0.00840 0.05078 0.01260 -0.06082
11 0.00142 0.07635 -0.00930 0.04757 -0.05861 -0.00036
12 -0.00305 -0.00411 0.00204 0.00155 -0.00107 0.00281
13 -0.00070 0.01255 0.03060 -0.01930 0.03533 -0.14472
14 0.00617 0.00077 0.06816 -0.00747 0.04437 0.02968
15 0.00349 -0.00175 -0.00218 0.00052 0.00137 0.00154
16 0.00728 0.01664 0.00030 0.04639 0.00853 -0.04848
17 -0.01046 -0.07074 -0.01338 -0.04064 -0.06431 -0.03390
18 -0.00338 0.00743 0.00334 -0.00335 -0.00136 -0.00021
19 -0.00466 0.03462 0.01956 -0.04019 -0.07435 0.01582
20 -0.01415 0.13250 -0.01870 0.02238 -0.05211 0.07413
21 -0.02081 0.00301 0.00002 -0.00138 -0.00603 0.00120
22 -0.00776 -0.00539 -0.00493 0.01489 0.00275 -0.00848
23 0.00766 -0.02037 0.00547 -0.00031 0.00796 -0.01396
24 0.00195 -0.00364 0.00253 0.00836 -0.01551 -0.01061
25 0.00929 -0.02265 0.00087 -0.00895 0.01532 0.00507
26 0.00164 0.00228 -0.00143 0.00003 0.00468 0.00315
27 0.00567 -0.01930 -0.00073 -0.00662 0.01464 0.00551
28 -0.00025 0.01742 0.00086 -0.00167 -0.00190 0.00235
29 -0.00139 -0.02098 0.00318 0.00061 -0.00203 -0.00476
30 -0.00219 0.02212 -0.00165 -0.00038 0.00111 0.00425
31 -0.00433 -0.02107 -0.04795 0.01280 -0.04564 0.08064
32 0.00071 -0.00131 0.03623 -0.00074 0.03760 0.01051
33 -0.00052 0.00041 0.00160 -0.00064 0.00105 -0.00094
34 -0.00519 -0.00624 -0.00378 0.02185 0.00520 -0.01802
35 0.01220 0.01993 -0.00279 -0.00391 -0.00460 0.03767
36 0.01000 -0.00053 0.00581 -0.00469 -0.00849 0.00301
37 -0.01136 -0.02536 0.00990 -0.01116 -0.01902 0.01441
38 -0.00352 -0.00588 -0.00197 0.00022 0.00385 -0.00477
39 0.00269 0.01065 -0.00456 0.00353 0.00889 -0.00561
40 0.00979 0.02018 -0.00007 -0.00243 0.00277 -0.00468
41 0.00859 0.01705 0.00798 0.00290 -0.00023 -0.00984
42 -0.00709 -0.01004 -0.00156 -0.00008 -0.00018 0.00311
43 -0.53947 0.12481 -0.05305 0.13489 0.12142 -0.01415
44 -0.02474 0.03724 -0.04764 0.03258 0.09915 0.03117
45 0.16324 -0.00887 -0.02471 -0.01946 0.06008 0.03785
46 0.44527 0.03733 -0.02032 0.12850 0.04552 -0.05467
47 -0.10624 0.03506 -0.06089 0.02791 0.12024 0.02697
48 0.10172 -0.01117 0.01769 0.01247 -0.04787 -0.02963
49 0.11529 -0.01299 0.07845 0.18727 -0.12347 -0.08724
50 -0.06954 0.00730 -0.00215 -0.03045 0.00407 0.00691
51 0.26110 -0.00768 0.00730 -0.01800 -0.01044 0.02055
52 -0.07642 -0.29467 0.42964 0.33952 -0.30065 0.26493
53 0.03872 0.22951 -0.22008 -0.08969 0.08890 -0.17204
54 0.02953 0.03963 -0.03016 -0.02972 0.01573 -0.01686
55 0.03357 -0.32099 -0.42305 0.35723 0.23126 0.18761
56 0.00400 -0.27014 -0.26280 0.13671 0.05813 0.10883
57 0.02349 -0.05505 -0.02903 0.02659 0.01662 0.00363
58 0.00692 -0.01520 0.51169 -0.02000 0.48327 0.21877
59 -0.00401 -0.00461 -0.17856 0.01224 -0.16853 -0.03738
60 -0.00077 0.00175 -0.00647 -0.00091 -0.01049 -0.00111
43 44 45 46 47 48
Frequency 1332.02 1345.11 1356.07 1362.22 1420.02 1448.07
1 0.01295 0.06591 0.08554 -0.05496 -0.01557 0.00542
2 0.00980 0.01777 0.00695 0.03099 0.02517 -0.02524
3 -0.00208 -0.00768 -0.01132 0.00940 -0.00113 0.02003
4 0.01723 -0.01945 -0.00146 0.02827 0.02376 0.01791
5 -0.02305 -0.05634 -0.02797 -0.11866 0.01038 -0.05669
6 -0.00470 -0.00510 -0.00419 -0.00280 0.00076 0.00354
7 -0.01195 0.00645 -0.00229 0.06688 -0.12194 -0.03734
8 0.01613 0.02450 0.00879 0.07130 -0.01362 0.01218
9 0.00109 0.00222 0.00090 -0.00152 0.00582 0.00138
10 0.00447 0.00653 0.00295 -0.04586 0.11309 0.02854
11 -0.00593 0.01612 0.01020 0.01817 -0.01593 0.01551
12 0.00028 -0.00138 -0.00044 0.00034 -0.00362 -0.00126
13 -0.02240 0.03887 0.00371 -0.01388 0.01096 0.01250
14 -0.00268 -0.04407 -0.02599 -0.08279 -0.00686 -0.05613
15 0.00059 -0.00053 -0.00023 0.00056 -0.00040 -0.00057
16 -0.01917 0.01865 0.00972 0.01295 -0.13182 -0.05041
17 -0.00874 -0.00054 0.00254 0.00860 -0.03981 -0.00087
18 0.00082 0.00139 -0.00059 -0.00133 -0.00142 -0.00075
19 0.01276 -0.03618 -0.03168 -0.06715 0.09882 0.03468
20 0.04009 0.05534 0.01570 0.07794 0.02040 0.03242
21 0.00152 -0.00050 -0.00021 0.00170 0.00279 0.00207
22 -0.03705 -0.05893 0.01670 0.03114 0.00825 0.01470
23 -0.07182 -0.09941 0.12264 0.02506 0.01282 -0.01253
24 -0.01311 -0.02659 -0.02223 0.00998 0.00876 0.01780
25 0.04200 0.06662 -0.04104 -0.02613 -0.01535 -0.01115
26 0.01608 0.02591 -0.02006 -0.00568 -0.00738 -0.00166
27 0.03364 0.05313 -0.03114 -0.01916 -0.01296 -0.00975
28 -0.01377 -0.01767 0.03336 0.00409 0.00417 -0.00458
29 0.03632 0.04763 -0.08236 -0.02074 -0.00538 0.00961
30 -0.02230 -0.02862 0.05224 0.01185 0.00333 -0.00667
31 0.01098 -0.02680 -0.00413 -0.00326 -0.00663 -0.01133
32 0.00408 0.01001 0.00524 0.02551 0.01938 0.01872
33 0.00007 0.00092 0.00100 -0.00063 0.00019 -0.00017
34 0.05242 -0.06193 -0.03005 0.00551 -0.02817 0.00692
35 -0.15249 0.05885 -0.04231 -0.01257 0.00006 0.01390
36 0.00035 0.01472 0.01751 -0.00274 0.01442 -0.00180
37 -0.08810 0.06595 0.00960 -0.00857 0.03092 0.00220
38 0.02087 -0.01147 0.00218 0.00441 -0.00616 -0.00258
39 0.03231 -0.02427 -0.00377 0.00274 -0.01237 -0.00100
40 0.04899 -0.01421 0.01877 0.00097 0.00217 -0.00435
41 0.10311 -0.03807 0.03366 -0.00282 0.00761 -0.00834
42 -0.03328 0.01121 -0.01183 0.00078 -0.00259 0.00234
43 -0.05981 -0.11441 -0.23762 0.13946 0.11658 -0.35585
44 -0.01710 -0.07198 -0.03887 -0.10818 -0.09458 0.05454
45 0.01874 0.02203 0.13815 -0.22054 -0.17910 0.28766
46 -0.09840 -0.20046 -0.34754 0.24037 0.11151 -0.07783
47 -0.04623 -0.15572 -0.09103 -0.13586 -0.20542 0.52632
48 -0.02138 -0.03577 -0.12097 0.16165 0.12019 -0.20098
49 -0.06425 -0.22289 -0.31036 0.13216 -0.08596 0.23302
50 0.02568 0.09160 0.11425 -0.02640 0.03317 -0.02797
51 0.05169 0.11898 0.13509 -0.05546 0.07294 -0.36973
52 0.00297 -0.04554 0.02417 -0.10047 -0.13061 -0.06750
53 -0.00604 0.04692 0.00206 0.04566 0.11275 0.06932
54 0.00300 0.01066 0.00844 0.00564 0.01332 0.00074
55 0.05755 0.10785 0.08388 0.12768 0.17875 0.08520
56 0.03652 0.04976 0.04605 0.07987 0.14863 0.08497
57 -0.00391 -0.00338 -0.00119 0.00981 0.00783 0.00508
58 0.05166 0.08342 0.04066 0.31225 0.12110 0.16491
59 -0.01010 -0.03589 -0.01183 -0.09961 -0.03165 -0.05318
60 0.00096 -0.00113 -0.00025 -0.00165 0.00054 -0.00199
49 50 51 52 53 54
Frequency 1469.37 1484.94 1578.74 1608.97 1623.77 1659.12
1 0.03121 -0.03891 -0.00224 0.00415 0.02558 0.01317
2 0.00173 -0.00887 -0.01186 0.00738 0.00765 0.00594
3 0.04118 0.00191 -0.00503 0.01687 -0.00616 -0.00366
4 -0.00879 0.12267 -0.01604 -0.01072 -0.03762 0.05523
5 0.03091 0.02611 0.09948 0.01737 0.00340 0.01494
6 0.01828 -0.00248 0.00430 0.00178 0.00091 -0.00160
7 0.00831 -0.08308 -0.01166 -0.01697 0.06860 -0.08842
8 -0.01606 -0.08008 -0.05305 -0.01658 0.01196 -0.03406
9 -0.00262 0.00283 -0.00125 0.00085 -0.00138 0.00526
10 -0.00800 -0.04098 -0.04871 -0.00599 -0.09728 0.07917
11 -0.00425 0.05904 0.08620 0.02664 0.03912 -0.00693
12 -0.00084 0.00149 0.00138 0.00095 0.00331 -0.00174
13 0.00045 0.13863 0.00026 0.00006 0.09383 -0.07198
14 0.02909 0.00076 -0.17379 -0.05209 -0.00244 -0.03403
15 0.00072 -0.00165 -0.00145 -0.00175 -0.00131 0.00087
16 0.02012 0.00654 0.02321 -0.01058 -0.09512 0.08042
17 -0.00746 -0.03882 0.08701 0.02747 -0.03986 0.03840
18 -0.00031 -0.00053 0.00040 0.00070 -0.00096 0.00041
19 -0.02204 -0.10465 0.04589 0.03897 0.07373 -0.06828
20 -0.00515 0.04762 -0.06424 -0.02242 -0.01186 0.00961
21 -0.00132 -0.00219 -0.00098 0.00348 -0.00003 -0.00340
22 0.01791 0.00103 0.01322 -0.11969 0.05179 0.05607
23 -0.01050 0.00209 -0.01599 0.05364 -0.01806 -0.02643
24 0.01349 -0.01524 0.02308 -0.10881 0.05227 0.04853
25 -0.00538 0.00588 -0.00796 0.06081 -0.03109 -0.02631
26 -0.00144 0.00441 -0.00217 0.00921 -0.00728 -0.00311
27 -0.00387 0.00726 -0.00832 0.04965 -0.02605 -0.02078
28 -0.00629 0.00288 -0.00815 0.03523 -0.01410 -0.01714
29 0.00961 -0.01084 0.01712 -0.05338 0.02423 0.02317
30 -0.00755 0.00826 -0.01279 0.04332 -0.02007 -0.01948
31 0.00319 -0.04342 -0.00873 0.00048 -0.01896 0.00797
32 -0.00897 -0.00910 0.02317 0.00853 0.00022 0.00902
33 -0.00067 0.00097 -0.00016 0.00292 -0.00082 -0.00121
34 -0.02825 0.00870 -0.04307 0.09120 0.08861 0.10467
35 -0.01990 -0.00482 -0.03272 0.04003 0.03363 0.04861
36 0.01305 0.00394 0.02196 -0.03668 -0.03924 -0.04228
37 0.01177 -0.00082 0.02126 -0.04648 -0.05244 -0.05139
38 0.00046 -0.00218 -0.00063 0.00132 0.00360 -0.00088
39 -0.00548 -0.00086 -0.00863 0.01730 0.02015 0.01906
40 0.01059 0.00413 0.01817 -0.02476 -0.02407 -0.03031
41 0.01731 0.01321 0.02780 -0.03315 -0.03464 -0.03685
42 -0.00600 -0.00426 -0.01064 0.01361 0.01426 0.01553
43 -0.21121 0.04605 0.08171 -0.04757 -0.09621 -0.10404
44 -0.45232 0.04282 0.04076 -0.14719 -0.08142 -0.07901
45 -0.23227 -0.00970 0.00162 -0.12231 -0.00247 -0.00514
46 0.29624 0.03626 0.05379 0.03650 -0.12226 -0.12866
47 0.08475 0.03273 -0.00001 -0.03686 -0.13759 -0.12541
48 0.08887 0.01297 0.00891 0.03785 -0.00009 -0.00063
49 -0.36768 0.04867 -0.06004 0.04516 -0.17784 -0.16497
50 0.23113 -0.04026 0.00437 0.01122 0.06603 0.05521
51 -0.51802 -0.00318 0.04584 -0.15623 0.07256 0.06095
52 0.05217 0.23090 0.08521 0.00502 0.09418 -0.08203
53 -0.03565 -0.06618 0.02570 0.02419 -0.05330 0.07412
54 0.00705 -0.01213 0.00450 -0.01884 -0.01896 -0.00923
55 -0.01629 0.16653 -0.08825 -0.00998 0.10334 -0.08328
56 -0.03173 0.04435 0.03253 0.02898 0.07927 -0.05472
57 0.00371 0.00562 0.00232 -0.01682 0.01202 0.00289
58 -0.07783 -0.13324 0.20031 0.05840 -0.00568 0.10687
59 0.02595 0.02574 -0.06471 -0.02279 -0.00440 -0.03322
60 0.00716 -0.00126 0.00218 -0.02070 -0.00090 -0.00413
55 56 57 58 59 60
Frequency 3018.65 3069.78 3136.14 3148.87 3174.03 3627.90
1 0.04625 0.00569 0.01300 0.00118 0.00071 -0.00011
2 -0.02421 -0.01957 0.08285 0.00599 0.00179 -0.00037
3 -0.00869 0.08460 0.01857 0.00111 0.00076 -0.00018
4 -0.00029 -0.00046 -0.00065 0.00020 0.00037 -0.00008
5 -0.00021 -0.00015 0.00031 0.00106 -0.00057 -0.00005
6 -0.00012 0.00039 0.00010 0.00007 -0.00006 0.00002
7 0.00134 0.00056 -0.00042 0.00250 0.00023 -0.00022
8 0.00062 0.00048 0.00030 -0.00033 -0.00013 -0.00008
9 -0.00021 -0.00039 0.00003 -0.00010 0.00000 0.00006
10 0.00049 -0.00013 0.00268 -0.03693 0.00138 0.00130
11 0.00002 -0.00038 0.00552 -0.07402 0.00205 0.00110
12 -0.00002 0.00008 -0.00008 0.00105 -0.00007 -0.00002
13 0.00020 0.00012 0.00034 -0.00262 -0.00185 0.00046
14 -0.00049 -0.00012 -0.00033 0.00284 -0.00288 -0.00292
15 -0.00002 0.00003 0.00000 0.00012 -0.00003 -0.00004
16 0.00069 0.00027 0.00111 -0.00055 -0.04225 0.00032
17 -0.00019 -0.00032 -0.00203 0.00270 0.07160 0.00098
18 0.00001 0.00008 0.00000 0.00001 0.00014 -0.00000
19 0.00074 0.00018 0.00042 0.00013 0.00269 0.00032
20 -0.00006 -0.00020 0.00005 0.00001 0.00030 -0.00039
21 -0.00018 0.00006 -0.00010 -0.00002 -0.00004 0.00008
22 0.00185 0.00237 0.00053 -0.00002 0.00059 -0.00075
23 -0.00110 -0.00113 -0.00052 -0.00025 0.00015 0.00014
24 0.00227 0.00240 0.00119 0.00008 0.00082 -0.00062
25 -0.00123 -0.00115 -0.00094 -0.00017 -0.00047 0.00031
26 0.00015 -0.00015 0.00068 0.00009 -0.00018 0.00006
27 -0.00092 -0.00104 -0.00023 -0.00012 -0.00045 0.00025
28 -0.00058 -0.00072 -0.00015 0.00007 0.00009 0.00020
29 0.00088 0.00098 0.00035 -0.00003 0.00037 -0.00017
30 -0.00080 -0.00090 -0.00041 0.00007 -0.00028 0.00022
31 -0.00077 -0.00028 -0.00024 0.00000 0.00004 -0.02323
32 0.00031 -0.00002 -0.00017 -0.00055 0.00045 -0.05555
33 0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00005
34 -0.00183 -0.00054 0.00038 -0.00015 -0.00001 0.00077
35 -0.00100 -0.00009 0.00028 -0.00054 0.00022 0.00075
36 0.00065 0.00006 -0.00017 -0.00010 -0.00002 -0.00036
37 0.00031 0.00016 -0.00010 -0.00012 -0.00001 -0.00035
38 -0.00012 0.00023 0.00012 0.00016 -0.00002 -0.00010
39 -0.00018 -0.00026 0.00010 0.00010 0.00001 0.00015
40 0.00059 0.00016 -0.00013 0.00042 -0.00003 -0.00026
41 0.00076 0.00011 -0.00012 -0.00048 -0.00003 -0.00037
42 -0.00027 0.00006 0.00004 0.00007 0.00000 0.00013
43 -0.25334 -0.28638 0.07862 0.00505 -0.00224 -0.00021
44 0.38861 0.43172 -0.10110 -0.00521 0.00275 0.00096
45 -0.44150 -0.45607 0.13513 0.00793 -0.00284 -0.00081
46 -0.20258 0.20352 0.07602 0.00380 0.00042 -0.00036
47 0.20435 -0.22355 -0.06492 -0.00267 -0.00086 0.00109
48 0.59795 -0.57695 -0.21691 -0.01006 -0.00239 0.00237
49 -0.10606 0.00978 -0.29045 -0.02298 -0.00786 0.00115
50 -0.30672 0.02661 -0.83717 -0.06583 -0.02315 0.00209
51 -0.05084 0.01736 -0.14556 -0.01121 -0.00402 0.00034
52 -0.00356 0.00111 -0.03160 0.42025 -0.01398 -0.00614
53 -0.00691 0.00204 -0.06361 0.85262 -0.02778 -0.00595
54 -0.00156 -0.00034 0.00154 -0.01308 0.00046 0.00027
55 -0.00555 -0.00239 -0.01178 0.01324 0.48142 0.00071
56 0.00767 0.00346 0.02253 -0.02577 -0.82230 -0.00036
57 0.00111 -0.00052 0.00106 0.00001 -0.00041 0.00004
58 0.00107 0.00047 0.00095 0.00723 0.00142 0.34984
59 -0.00239 0.00076 0.00241 0.00721 -0.00189 0.90112
60 -0.00041 0.00022 0.00088 0.00034 -0.00031 0.00123
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -76.033 || 0.577 0.054 0.014
2 -60.876 || -0.012 0.120 -0.008
3 -41.057 || 0.035 0.006 -0.042
4 -23.328 || -0.065 0.006 0.012
5 11.704 || -0.063 0.002 -0.003
6 18.518 || -0.044 -0.066 0.233
7 34.762 || 0.003 -0.025 -0.036
8 54.111 || 0.009 0.114 0.235
9 74.562 || 0.019 0.082 -0.250
10 151.292 || -0.016 -0.068 0.019
11 172.580 || -0.336 -0.074 -0.156
12 175.531 || -0.320 -0.205 0.152
13 196.731 || -0.385 0.144 0.025
14 236.850 || -0.264 -0.138 0.006
15 307.933 || 0.504 0.095 -0.033
16 320.353 || 0.107 0.150 0.016
17 346.897 || 0.058 0.410 -0.183
18 389.110 || -0.087 -0.218 0.361
19 397.331 || 0.361 0.546 0.372
20 403.007 || -0.238 -0.105 1.379
21 433.615 || 0.239 -0.199 0.225
22 467.287 || -0.532 0.164 -0.078
23 538.118 || -0.235 -0.058 0.413
24 546.422 || 0.028 -0.079 0.340
25 607.242 || 0.264 -0.012 0.133
26 670.597 || 0.207 0.076 -0.165
27 717.575 || 0.199 0.989 -0.040
28 731.150 || 0.151 -0.295 0.090
29 749.145 || -0.163 -0.084 -0.608
30 771.045 || -0.118 -0.069 -0.019
31 791.062 || -0.802 -0.089 -0.054
32 835.497 || -0.197 -0.200 -0.561
33 866.917 || -0.509 -0.261 0.158
34 879.882 || 0.075 -1.358 0.174
35 979.758 || -0.725 -0.040 0.076
36 993.199 || 0.186 0.279 -0.824
37 1032.946 || -0.572 0.209 0.206
38 1072.492 || 0.010 0.369 -0.062
39 1173.412 || 1.216 -0.520 0.071
40 1186.352 || 0.774 -0.369 0.156
41 1210.948 || 1.471 0.491 -0.405
42 1294.771 || -1.337 0.458 -0.142
43 1332.021 || -0.228 -2.952 -0.131
44 1345.105 || -1.494 -0.386 -0.047
45 1356.072 || -1.277 1.012 -0.085
46 1362.224 || 1.671 0.158 0.303
47 1420.019 || 0.268 -0.587 0.244
48 1448.066 || 0.999 0.186 -0.115
49 1469.373 || -0.343 -0.433 0.150
50 1484.938 || 1.723 0.118 -0.176
51 1578.744 || 0.181 -0.201 0.370
52 1608.974 || -0.037 0.748 -1.540
53 1623.772 || 1.683 0.028 0.162
54 1659.123 || -0.049 0.129 0.069
55 3018.655 || -0.356 0.238 -0.464
56 3069.778 || -0.449 0.027 -0.038
57 3136.136 || -0.052 0.182 -0.154
58 3148.874 || -0.324 0.116 -0.007
59 3174.033 || 0.129 0.282 0.152
60 3627.895 || 0.883 0.594 0.232
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -76.033 || 0.014587 0.337 14.220 4.132
2 -60.876 || 0.000631 0.015 0.615 0.179
3 -41.057 || 0.000130 0.003 0.127 0.037
4 -23.328 || 0.000191 0.004 0.187 0.054
5 11.704 || 0.000173 0.004 0.168 0.049
6 18.518 || 0.002636 0.061 2.569 0.747
7 34.762 || 0.000086 0.002 0.083 0.024
8 54.111 || 0.002956 0.068 2.882 0.837
9 74.562 || 0.003023 0.070 2.947 0.856
10 151.292 || 0.000229 0.005 0.223 0.065
11 172.580 || 0.006186 0.143 6.030 1.752
12 175.531 || 0.007252 0.167 7.069 2.054
13 196.731 || 0.007341 0.169 7.157 2.079
14 236.850 || 0.003835 0.088 3.738 1.086
15 307.933 || 0.011450 0.264 11.162 3.243
16 320.353 || 0.001485 0.034 1.447 0.421
17 346.897 || 0.008874 0.205 8.651 2.514
18 389.110 || 0.008033 0.185 7.831 2.275
19 397.331 || 0.024593 0.567 23.974 6.966
20 403.007 || 0.085376 1.970 83.229 24.182
21 433.615 || 0.006373 0.147 6.213 1.805
22 467.287 || 0.013705 0.316 13.361 3.882
23 538.118 || 0.009924 0.229 9.675 2.811
24 546.422 || 0.005312 0.123 5.178 1.505
25 607.242 || 0.003790 0.087 3.695 1.074
26 670.597 || 0.003282 0.076 3.199 0.930
27 717.575 || 0.044169 1.019 43.058 12.510
28 731.150 || 0.005109 0.118 4.981 1.447
29 749.145 || 0.017461 0.403 17.022 4.946
30 771.045 || 0.000824 0.019 0.803 0.233
31 791.062 || 0.028349 0.654 27.636 8.030
32 835.497 || 0.017045 0.393 16.616 4.828
33 866.917 || 0.015264 0.352 14.880 4.323
34 879.882 || 0.081463 1.879 79.414 23.074
35 979.758 || 0.023081 0.533 22.501 6.538
36 993.199 || 0.034326 0.792 33.463 9.723
37 1032.946 || 0.017941 0.414 17.489 5.082
38 1072.492 || 0.006062 0.140 5.909 1.717
39 1173.412 || 0.076064 1.755 74.150 21.544
40 1186.352 || 0.032918 0.759 32.090 9.324
41 1210.948 || 0.111371 2.569 108.570 31.545
42 1294.771 || 0.087464 2.018 85.264 24.774
43 1332.021 || 0.380788 8.785 371.211 107.856
44 1345.105 || 0.103361 2.385 100.762 29.276
45 1356.072 || 0.115439 2.663 112.536 32.697
46 1362.224 || 0.126140 2.910 122.967 35.728
47 1420.019 || 0.020611 0.476 20.092 5.838
48 1448.066 || 0.045329 1.046 44.189 12.839
49 1469.373 || 0.014203 0.328 13.846 4.023
50 1484.938 || 0.130568 3.012 127.284 36.982
51 1578.744 || 0.009114 0.210 8.885 2.581
52 1608.974 || 0.127037 2.931 123.842 35.982
53 1623.772 || 0.123953 2.860 120.836 35.109
54 1659.123 || 0.001033 0.024 1.007 0.293
55 3018.655 || 0.017277 0.399 16.843 4.894
56 3069.778 || 0.008832 0.204 8.610 2.502
57 3136.136 || 0.002586 0.060 2.521 0.732
58 3148.874 || 0.005134 0.118 5.004 1.454
59 3174.033 || 0.005177 0.119 5.047 1.466
60 3627.895 || 0.051377 1.185 50.085 14.552
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.9380D-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 3.81329D+01
2 4.93757D-01 4.87069D+01
3 7.85326D-01 8.01735D-01 4.36141D+01
4 -1.63993D+01 -8.59048D-01 3.95238D-01 5.06170D+01
5 -3.28821D-01 -6.84994D+00 -2.71580D-01 2.67195D-01 4.81161D+01
6 3.73475D-01 -6.05112D-02 -5.36709D+00 -1.17494D+00 1.43643D+00 1.28418D+01
7 -1.43467D+00 -2.38893D+00 -1.30906D-01 -1.40094D+01 -5.40908D+00 -2.29332D-02 5.47879D+01
8 -1.14939D+00 5.11972D-01 1.74446D-01 -8.40863D+00 -1.82485D+01 -6.15454D-01 7.37935D+00 4.35774D+01
9 1.82594D-02 1.47838D-01 1.39895D-01 2.50911D-01 -4.34376D-01 -4.74877D+00 -2.44776D+00 -7.52783D-03 1.11550D+01
10 2.89478D-01 9.02214D-02 1.24831D-02 -1.71874D+00 -4.84335D+00 -2.52204D-02 -2.68787D+01 -2.36681D-01 7.65789D-01 5.64181D+01
11 -1.17882D-02 -5.57355D-01 -1.08764D-01 -2.20862D+00 1.76327D+00 1.16495D-01 -3.60889D+00 -8.58247D+00 2.28596D-01 5.93851D-01
12 -3.81379D-03 -1.06187D-01 3.95043D-01 -2.14031D-02 1.64556D-01 3.66741D-01 5.11761D-01 3.64575D-02 -4.07828D+00 -1.19452D+00
13 -1.27538D-01 -5.97839D-02 -1.51100D-02 1.59406D-01 1.77614D-01 5.84708D-02 -1.72828D+00 2.40427D+00 3.37153D-02 -1.42008D+01
14 -6.46751D-02 -1.52093D-02 -5.74223D-02 9.18297D-02 -5.03989D+00 -7.27054D-02 5.60330D+00 1.99809D+00 -1.30781D-01 4.72137D+00
15 -1.17631D-02 6.83817D-02 -3.86759D-02 2.37490D-02 -2.17102D-02 1.80476D-02 1.92767D-01 7.61397D-02 -2.57959D-01 1.26244D-01
16 3.47648D-01 -2.19892D-02 -1.00405D-02 -2.22907D+00 4.56355D+00 4.31717D-02 -3.23050D+00 -1.84702D+00 3.81533D-02 4.23370D+00
17 1.05480D-01 -3.45939D-01 1.17337D-03 2.07546D+00 2.23381D+00 -5.71672D-02 -1.57907D+00 -1.31731D+00 8.24197D-03 1.37255D+00
18 5.38931D-02 -5.19887D-02 4.84686D-01 2.08673D-02 -9.21873D-04 3.45138D-01 6.19643D-02 -1.35306D-01 -2.01990D-03 2.44202D-02
19 -1.58066D+00 2.15342D+00 1.38318D-01 -1.44210D+01 5.31265D+00 5.27110D-01 3.65717D+00 1.99811D+00 -1.93150D-01 -3.14515D+00
20 9.10852D-01 2.38200D-01 1.62640D-01 8.63870D+00 -1.74326D+01 -1.03953D+00 -1.38898D+00 -4.59087D+00 1.22393D-01 1.66374D+00
21 1.81222D-01 -1.29164D-01 4.78138D-01 3.24507D-02 -8.28629D-01 -4.58577D+00 1.88326D-01 7.13354D-02 1.73374D-01 -5.04386D-02
22 1.44684D-01 3.43336D-02 -1.71797D-01 1.77931D+00 5.29020D-01 7.95175D-02 4.49343D-02 6.22812D-01 -1.04477D-01 1.75679D-02
23 -2.24478D-01 1.51506D-01 -6.19835D-02 -1.80032D-01 -2.48381D+00 1.38744D-01 1.37602D-01 -3.11746D-04 -1.11412D-01 2.02066D-01
24 2.75106D-01 2.73069D-02 -4.48233D-01 2.07095D-01 -3.46363D-01 -1.75976D-01 2.92312D-01 9.50705D-02 4.61242D-01 5.79632D-02
25 -2.42265D-01 1.00418D-01 1.69194D-01 -6.56659D-01 9.12011D-02 -6.25971D-02 -8.37103D-02 -8.12582D-02 1.20877D-01 -2.06166D-02
26 1.92238D-01 -2.63017D-01 -2.51250D-01 7.56451D-02 -2.76927D-02 -5.27648D-02 -2.15924D-02 1.64840D-02 4.30495D-03 -1.21913D-01
27 3.02443D-02 -1.20529D-01 9.21279D-02 -1.48158D-01 2.60764D-01 5.72541D-02 -1.15188D-01 -7.78677D-02 -1.40025D-02 -4.03973D-02
28 -5.53229D-02 3.99191D-02 4.54583D-02 -2.61368D-01 -1.72650D-01 5.49244D-02 -1.71896D-02 -1.07812D-01 1.55207D-02 5.06521D-02
29 1.09995D-01 -4.62815D-02 1.75583D-02 -4.57021D-01 -1.14622D-01 5.97862D-02 -2.83202D-02 -1.85582D-01 -9.27968D-02 1.19282D-01
30 -1.46287D-01 -1.64784D-02 8.83422D-02 1.56579D-01 5.69881D-02 1.47139D-01 -1.52306D-01 -1.94667D-02 -4.60726D-02 -2.47530D-02
31 -1.61597D-01 8.71377D-02 8.00576D-02 -1.95821D-01 -5.07116D-02 -5.53186D-02 3.09135D-01 3.41346D-01 -5.22625D-02 -3.00182D+00
32 9.45618D-02 7.83063D-02 2.95642D-02 7.57179D-02 4.97921D-01 1.69105D-02 -3.26705D-01 -5.42866D-01 2.33968D-03 2.79427D+00
33 -1.18894D-02 -6.15758D-02 -7.70219D-02 1.29464D-02 -4.00803D-03 -9.33068D-02 -8.20349D-02 -5.25454D-02 5.31378D-01 9.36562D-02
34 -6.05413D-02 5.77088D-01 4.42725D-02 1.96723D+00 -1.35067D-01 -1.56594D-01 -7.03861D+00 -9.94444D-02 -2.21921D-01 -1.60751D+00
35 3.26428D-01 3.49553D-02 -1.39164D-02 3.16179D-01 -2.48517D+00 8.08891D-02 2.10607D-01 -7.19307D+00 -1.84848D-03 2.45883D+00
36 -3.08825D-02 -2.49531D-01 -4.41721D-01 -1.91880D-01 -3.42190D-01 -1.04018D-01 -4.57006D-01 -2.20879D-01 -5.46594D+00 -2.25233D-01
37 -8.75918D-03 -5.94132D-01 -5.75770D-02 -6.12133D-01 -3.35797D-01 6.39510D-02 -3.12846D+00 1.87850D+00 1.41370D+00 1.86815D-01
38 -1.41951D-01 -7.21115D-01 -1.90584D-02 -9.68776D-02 -2.57787D-02 3.25170D-03 2.55470D+00 2.84588D-01 -7.30379D-01 -2.12513D-02
39 -5.10118D-03 -7.95161D-03 -3.66174D-02 3.51414D-02 2.58375D-01 1.22803D-02 1.45562D+00 -4.51786D-01 8.07646D-01 -1.62867D-02
40 -9.43467D-02 -1.92336D-01 -1.38960D-02 -1.15340D-01 1.32786D-01 8.62487D-04 1.01552D+00 -5.07861D-01 1.27019D-01 -7.97155D-01
41 -1.25329D-01 -1.01517D-01 9.56036D-03 6.37084D-01 -1.26721D-01 7.85798D-03 -1.34715D+00 -4.55709D+00 1.13423D+00 -2.29425D-01
42 7.78462D-02 1.10341D-01 1.56383D-01 -1.00221D-01 7.81648D-03 1.85974D-01 2.69927D-01 1.02288D+00 1.04616D+00 2.30904D-01
43 -2.38865D+01 1.80869D+01 -2.08621D+01 -4.16957D+00 5.76210D+00 -5.78667D+00 -1.20962D-01 -2.57122D-01 -2.80128D-02 -5.83089D-01
44 1.73011D+01 -3.99394D+01 3.23298D+01 2.80354D-01 3.39559D-01 -9.38111D-01 1.28201D+00 6.88009D-01 -5.21557D-01 -2.10061D-01
45 -2.07602D+01 3.17367D+01 -4.61926D+01 4.43879D-01 -1.05881D+00 8.59511D-01 -4.01138D-01 -3.76094D-01 2.53304D-01 -1.49493D-01
46 -1.86483D+01 7.20824D+00 2.09096D+01 -3.91006D+00 3.23397D+00 7.97736D+00 -6.31660D-02 -2.00350D-01 -2.95500D-01 -3.72524D-01
47 6.42139D+00 -1.93467D+01 -2.21572D+01 3.37065D-01 -2.70618D-01 5.56433D-01 1.42788D-01 -2.28836D-01 -2.03183D-01 1.66576D-01
48 2.00891D+01 -2.18914D+01 -7.25209D+01 6.22170D-01 2.96612D-01 5.81351D-01 4.52419D-01 1.31895D-01 1.80899D-01 9.01270D-02
49 -2.22068D+01 -2.30625D+01 -4.41688D+00 -2.56481D+00 -8.85550D+00 -1.36434D+00 -1.94331D+00 3.67106D-01 4.62954D-02 -4.48586D-04
50 -2.41243D+01 -8.09894D+01 -1.13953D+01 -2.76185D-01 5.59617D-01 3.26313D-01 -3.64830D-01 -7.22188D-01 4.06099D-02 9.33932D-02
51 -4.86464D+00 -1.14565D+01 -1.61643D+01 5.04447D-01 8.78505D-01 -4.98687D-01 1.21197D-01 2.26230D-01 3.87587D-01 4.24219D-02
52 -9.55645D-03 -5.34304D-01 -8.68485D-02 -1.59617D+00 6.97575D-01 2.44952D-01 -2.56329D+00 -7.68336D+00 7.93651D-02 -3.06798D+01
53 -7.92873D-02 2.61686D-02 3.75882D-03 2.84433D-01 8.60579D-01 3.58850D-02 -6.19572D-01 7.40356D-01 6.03334D-02 -3.22368D+01
54 2.95670D-02 2.04423D-01 1.84037D-01 1.02054D-01 -6.71697D-02 1.30607D+00 2.81739D-01 -2.95575D-02 6.94686D-01 9.55107D-01
55 1.37758D-01 4.32474D-01 5.22880D-02 -1.44155D+00 -1.52615D-01 -5.59304D-02 2.51125D-01 -1.83659D-01 3.98315D-02 -1.04813D+00
56 3.16253D-02 5.64991D-02 -1.51757D-02 -3.97652D-01 6.39384D-01 5.10782D-02 -2.60677D-01 2.07583D-02 -1.01902D-02 -1.24955D+00
57 -1.39718D-02 1.23094D-01 9.84501D-02 1.94384D-02 -3.47022D-03 1.50480D+00 1.52949D-01 8.46507D-02 -1.10889D-01 -2.64013D-02
58 1.91756D-01 -1.38925D-01 -6.56896D-02 1.55071D-01 7.92424D-02 2.68118D-02 -4.24358D-01 -5.43583D-01 1.95113D-01 1.12856D+00
59 -2.92742D-01 -1.56844D-01 -5.50936D-02 -2.78880D-01 -8.92986D-02 1.92268D-02 1.63639D-02 1.12442D-01 1.69481D-02 1.79519D+00
60 1.05161D-02 1.83058D-01 1.23939D-02 5.80374D-02 5.95419D-02 -4.28620D-02 2.07383D-01 1.33727D-01 -2.30143D-01 -7.93287D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.93081D+01
12 7.05738D-02 8.83079D+00
13 9.87569D+00 2.03178D-01 5.83913D+01
14 -2.31533D+01 -9.44573D-02 6.87393D-01 5.79127D+01
15 -3.57874D-01 -4.47702D+00 -5.93928D-01 3.84550D-01 1.13129D+01
16 -8.81751D-01 -1.48062D-01 -1.26006D+01 -4.36262D+00 1.99087D-01 5.79206D+01
17 -3.87197D+00 -8.22123D-02 -9.27049D+00 -2.36648D+01 -8.77997D-02 -1.34905D+00 5.90722D+01
18 -5.80729D-02 3.03269D-01 -7.11950D-02 -2.33292D-02 -4.72726D+00 1.02718D-01 2.55697D-01 9.13643D+00
19 1.34849D+00 1.15599D-01 -1.72455D+00 -5.71941D+00 -3.29802D-01 -2.78653D+01 2.79367D+00 2.94253D-02 5.49157D+01
20 -1.02195D+00 -1.18285D-01 -2.45979D+00 2.09661D+00 7.30100D-02 -9.05899D-01 -8.77290D+00 2.03917D-01 -5.75230D+00 4.29456D+01
21 -1.16848D-02 -3.94823D-02 -4.78149D-02 -9.35377D-02 -1.89433D-01 -3.26675D-01 2.57877D-01 -4.01260D+00 1.76287D+00 3.61792D-01
22 7.44669D-02 6.84312D-02 -3.65440D-01 1.87860D-01 2.71612D-02 -1.40268D+00 -2.89726D+00 -2.20721D-01 -7.49050D+00 3.03941D-02
23 -4.16988D-02 -2.31292D-02 -1.47648D-01 4.53872D-01 -8.00373D-02 -2.15987D+00 -4.57216D-01 -2.82616D-01 -5.55884D-01 -7.75323D+00
24 1.11524D-01 -5.33757D-02 1.27566D-01 -4.62693D-02 6.55043D-01 4.03248D-01 2.56788D-01 -8.95730D-03 8.68762D-01 -4.97124D-01
25 -2.77091D-02 -3.57154D-02 4.54803D-03 -1.71702D-01 1.07836D-01 1.17427D-01 -1.27499D-01 -4.64290D-03 -1.53767D+00 -1.91276D+00
26 6.74411D-02 7.06184D-03 -6.31713D-02 -7.81352D-02 5.72583D-02 1.24983D-01 -4.38033D-01 -6.92952D-02 -2.50150D+00 -1.02969D-01
27 -2.03715D-02 -6.60923D-03 -8.23840D-02 1.03600D-01 -3.94859D-02 5.12110D-02 -2.88951D-01 1.29008D-01 -1.98373D+00 -9.10998D-01
28 -6.38935D-02 -3.38322D-02 1.23515D-01 -4.35152D-02 -2.46143D-02 -5.43337D-01 -2.27886D-01 8.48900D-02 1.25666D+00 1.56380D-01
29 7.37634D-03 2.79237D-02 1.68135D-01 -3.76714D-02 -3.85390D-02 2.17569D-01 -2.88782D-01 1.95337D-01 1.09459D+00 -3.79989D+00
30 -3.11779D-02 -7.69198D-03 -8.97087D-02 5.56550D-02 -7.05785D-02 -3.40539D-01 -1.37797D-01 9.79092D-03 -5.50886D-01 1.77269D+00
31 3.30248D-01 7.03441D-02 -2.34705D+01 2.45777D+00 2.94830D-01 -2.82623D+00 -9.71433D-01 3.57015D-02 2.95580D-01 -8.24219D-02
32 1.70751D-01 -5.91181D-02 -1.54044D+00 -7.14385D+00 -1.44839D-02 -3.49878D+00 7.29285D-03 3.52635D-02 1.76112D-01 -4.35346D-01
33 3.03808D-02 5.77588D-01 3.63742D-01 -2.93703D-02 -2.78937D+00 -1.10654D-02 2.59529D-02 3.81679D-01 7.27633D-02 -8.57227D-02
34 2.81276D+00 3.05923D-01 -3.97312D-01 -4.82014D-01 1.21546D-01 -1.36804D-02 -1.87963D-03 3.60294D-02 7.16037D-02 -4.37400D-01
35 -3.27047D-01 -1.11063D-01 7.82301D-02 6.53612D-01 -1.79249D-02 -2.74650D-01 -1.32829D-01 2.80394D-02 -2.60659D-01 -1.16081D-01
36 1.26094D-01 -7.87859D-02 -2.48373D-02 -3.26604D-02 5.22572D-01 2.40784D-02 6.88221D-02 -1.53471D-01 -1.10906D-01 -2.89696D-02
37 2.70100D-01 -5.59873D-02 -7.72222D-02 2.77363D-01 -1.31413D-01 -9.77634D-02 -8.22172D-02 -2.26892D-02 -6.01640D-02 -2.31366D-02
38 -4.75423D-01 -4.73560D-02 7.22980D-02 8.08798D-03 1.04045D-02 5.55863D-02 5.54483D-02 1.58741D-03 5.39998D-02 3.65141D-03
39 -2.03983D-01 1.64704D-01 5.55908D-02 4.89443D-02 -2.68959D-02 5.33706D-03 4.03211D-03 2.98564D-02 6.73248D-02 -3.81553D-02
40 4.96496D-01 -9.53168D-02 1.40507D-01 -3.73899D-02 -7.98033D-03 4.96727D-02 1.00886D-01 -5.01444D-03 7.07317D-03 5.82978D-02
41 -2.64446D-01 8.70764D-02 -1.43878D-01 -1.75253D-01 -4.52704D-02 -4.91396D-02 1.89867D-02 -1.58473D-02 6.66854D-02 -2.26123D-01
42 -8.09764D-02 1.17321D-01 3.07817D-02 6.19570D-02 -3.16734D-02 -2.67884D-02 -2.57115D-02 2.37528D-02 6.06096D-02 2.48754D-02
43 2.49621D-01 2.88120D-01 -5.51218D-03 4.68475D-01 -5.58046D-02 -1.09500D-01 -2.11777D-01 2.55386D-01 -1.94618D+00 1.96942D-01
44 -5.50765D-01 1.60571D-01 2.52302D-01 -9.73824D-02 -9.80133D-03 5.75881D-01 1.09742D-01 6.10447D-02 1.23130D-01 -1.63974D-01
45 2.40234D-01 1.30744D-02 7.70949D-03 5.97609D-02 -1.50490D-02 1.78600D-01 -2.60315D-01 -7.41549D-02 -2.93984D-01 1.21188D-01
46 2.36153D-01 -2.87734D-01 1.64423D-01 1.76957D-01 3.82931D-02 -3.26096D-01 -2.42479D-01 -3.81267D-01 -1.19437D+00 -2.17739D-02
47 -2.06631D-01 -8.15919D-02 1.25788D-01 1.51767D-01 -4.44749D-02 1.04174D-01 -9.61103D-02 -3.07219D-02 1.85045D-02 5.25401D-01
48 -1.94189D-01 -4.06396D-02 3.81753D-02 -1.44729D-01 -3.10446D-02 -1.76791D-02 3.70369D-01 -6.96291D-02 3.05174D-01 -9.79151D-02
49 -4.26408D-01 5.87134D-02 1.63760D-01 4.09617D-02 -2.59456D-02 -1.96696D-01 1.17884D-01 -1.20037D-02 7.49038D-01 -5.81440D-01
50 3.26266D-01 6.48617D-03 -2.59314D-01 3.51284D-01 2.50232D-03 1.03055D-03 -2.46091D-01 3.40739D-02 -5.73984D-01 1.96049D-01
51 2.45906D-02 1.07112D-01 7.38840D-03 -1.67538D-01 -1.01541D-02 -2.19708D-02 -1.22462D-01 -1.75201D-02 -1.03950D-01 -1.43973D-01
52 -3.13184D+01 1.02419D+00 2.60362D+00 4.27908D+00 -1.02303D-01 -9.09725D-02 1.04322D+00 2.86730D-02 -2.91579D-01 1.80448D-02
53 -7.87066D+01 7.67805D-01 -3.63613D+00 -4.46775D+00 1.23430D-01 1.35451D+00 -6.81852D-01 1.10232D-02 2.14111D-01 -9.99010D-02
54 8.14111D-01 -8.63501D+00 -1.02503D-01 -2.23918D-01 1.16991D+00 3.62245D-02 -1.04886D-01 1.51761D+00 -1.39178D-01 1.14228D-01
55 -8.39894D-01 -9.87036D-03 3.52304D+00 -3.35789D+00 4.27272D-02 -3.57403D+01 3.48650D+01 -3.72402D-01 -3.86120D+00 7.05052D+00
56 -8.79803D-01 4.80120D-02 3.94631D+00 -4.47498D+00 -1.65026D-02 3.58022D+01 -7.58064D+01 -3.74018D-01 -1.51516D-01 1.21370D+00
57 -4.07329D-02 1.50163D+00 1.64922D-01 -1.30009D-01 1.42791D+00 -1.35229D-01 -2.90262D-01 -9.08520D+00 -2.93096D-01 -4.39669D-01
58 -2.90249D-01 -1.53634D-02 -8.06700D+00 -1.37040D+01 -4.37132D-02 -2.30862D+00 6.37354D-01 5.21421D-02 4.10731D-01 -3.97093D-01
59 9.45319D-01 -1.61336D-02 1.15833D+00 -9.73522D-01 -3.27638D-02 3.64486D-01 9.76241D-01 6.13352D-03 4.70088D-01 -6.22224D-01
60 -9.35825D-02 -3.10560D-01 -1.13170D-01 2.43962D-01 -8.08009D-01 1.08920D-04 -1.43835D-01 7.75955D-01 -7.70397D-02 1.76423D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.19335D+01
22 6.36669D-01 4.36749D+01
23 -1.59555D-01 -1.60852D+00 4.34753D+01
24 -4.93515D+00 2.23518D+01 -8.54323D+00 3.59366D+01
25 -2.04279D+00 -2.20533D+01 -4.09555D+00 -1.41543D+01 2.38486D+01
26 -1.42950D+00 -5.14234D+00 -8.91565D+00 -3.21070D+00 3.84927D+00 7.57161D+00
27 6.16645D-03 -1.43102D+01 -2.70903D+00 -1.61351D+01 1.83661D+01 2.41603D+00 1.72899D+01
28 -2.43900D-01 -1.07462D+01 6.97309D+00 -6.92371D+00 -1.92341D+00 2.86206D+00 -3.74875D+00 1.09593D+01
29 1.99684D+00 7.78875D+00 -2.29224D+01 1.17678D+01 1.46923D+00 1.86184D+00 1.21566D+00 -8.95502D+00 2.35162D+01
30 5.48551D-01 -7.18404D+00 1.11210D+01 -1.36367D+01 -3.45338D+00 2.23975D+00 -2.17941D+00 1.03788D+01 -1.42131D+01 1.44677D+01
31 6.84754D-02 -1.90852D-01 4.68094D-01 -2.04569D-01 5.14127D-02 -1.10784D-01 9.08681D-02 2.25650D-02 -2.21388D-01 8.70181D-02
32 -1.63250D-02 2.47011D-01 -6.23983D-02 3.17528D-01 -1.74992D-01 -6.82264D-02 -1.79468D-01 -7.95876D-02 5.99648D-02 -1.08907D-01
33 3.50530D-01 -6.58954D-01 3.06348D-01 -6.16602D-01 3.13412D-01 3.38889D-02 2.76753D-01 2.20476D-01 -2.60205D-01 2.67057D-01
34 1.26358D-01 1.98774D-01 3.40812D-01 4.33574D-02 -2.11521D-01 1.55599D-01 -1.53691D-02 -1.34292D-01 -6.26212D-02 5.19758D-02
35 -6.49396D-02 -2.97511D-01 -5.49792D-02 -1.51344D-01 1.39048D-01 2.25985D-01 1.21856D-01 1.59242D-02 1.24688D-01 6.21466D-02
36 5.35774D-01 -2.26711D-01 5.99591D-02 -1.39030D-01 1.75004D-01 -9.80815D-02 8.54208D-02 1.02699D-01 -1.61655D-01 5.87276D-02
37 -8.22749D-02 -2.93319D-01 -8.71649D-02 -2.28347D-01 1.73875D-01 -5.03210D-02 8.87939D-02 1.16264D-01 -7.55666D-02 8.65688D-02
38 -2.16208D-03 -4.30272D-02 1.12485D-01 -7.23062D-02 2.35325D-02 -4.52004D-02 3.88568D-03 2.77068D-02 -5.75435D-02 3.03136D-02
39 -4.14054D-02 4.55180D-02 2.04031D-02 2.99374D-02 -3.47931D-02 3.36838D-02 -2.01688D-02 -2.12513D-02 2.29165D-02 -4.67219D-03
40 -2.78350D-02 -8.01588D-02 -8.63081D-02 -6.42829D-02 7.92508D-02 -6.01520D-02 1.52243D-02 6.84833D-02 -3.56754D-02 1.93033D-02
41 -5.43823D-02 -8.12929D-04 1.47587D-01 -1.87595D-01 9.13324D-02 -1.09310D-01 6.28773D-02 6.90344D-02 -1.52800D-01 6.10643D-02
42 -7.34875D-02 5.61219D-02 -2.53537D-03 4.62918D-02 -6.45164D-02 3.62387D-02 -2.57909D-02 -4.28360D-02 7.27744D-02 -2.78966D-02
43 1.00092D-01 -1.95391D+00 5.70492D-01 -2.29928D+00 1.09350D+00 1.59122D-01 9.14938D-01 6.30865D-01 -7.02527D-01 8.21002D-01
44 -3.02410D-01 3.09569D+00 -1.58591D+00 3.07948D+00 -1.50665D+00 -6.39507D-02 -1.61830D+00 -9.15402D-01 1.28617D+00 -1.10738D+00
45 -1.65906D-01 -1.45873D-01 1.07157D-01 -2.65465D-01 9.51250D-02 8.83587D-02 8.62627D-02 4.02709D-02 -1.53377D-01 1.36097D-01
46 1.51064D-01 -5.77924D-01 -3.08114D-02 -4.09814D-01 6.28502D-01 5.79292D-02 3.86911D-01 1.47082D-01 -6.39717D-02 1.75421D-01
47 7.16628D-02 -6.70234D-01 -1.44495D-01 -7.83160D-01 7.20908D-01 -2.39222D-01 1.51778D-01 1.65090D-01 -1.51312D-02 2.47317D-01
48 -6.13864D-02 -1.06674D+00 5.83956D-01 -1.06751D+00 5.68772D-01 2.82883D-02 3.99945D-01 3.37019D-01 -4.16007D-01 3.87331D-01
49 4.75658D-01 -5.01083D+00 1.83619D+00 -4.40817D+00 2.28135D+00 5.90522D-01 1.90167D+00 1.36580D+00 -1.45940D+00 1.81218D+00
50 1.02921D-01 4.22462D-01 4.50442D-01 -8.72779D-01 1.06064D+00 -1.37071D+00 -1.76443D-02 -1.65725D-02 -2.19856D-01 2.79938D-01
51 -3.15484D-01 2.35279D+00 -7.16957D-01 2.32550D+00 -9.66774D-01 -5.92843D-01 -1.13216D+00 -7.65987D-01 7.54119D-01 -8.88791D-01
52 -8.02613D-02 2.39074D-01 -1.97532D-01 2.84491D-01 -2.44584D-01 3.94476D-04 -1.95538D-01 -8.59837D-03 4.97333D-02 -3.05865D-02
53 -2.48663D-02 5.81803D-02 -2.76268D-01 9.51672D-02 -1.20256D-01 4.12742D-02 -1.67023D-01 6.03860D-02 -7.44601D-03 7.28242D-02
54 -1.98438D-01 4.21692D-01 -1.41462D-01 3.07741D-01 -2.03942D-01 3.61618D-02 -1.70067D-01 -1.19378D-01 2.05467D-01 -1.77669D-01
55 -1.11511D-01 9.61448D-01 5.13751D-01 5.79930D-01 -4.85621D-01 -5.20305D-02 -2.72281D-01 2.42346D-02 -1.31683D-01 -1.78733D-01
56 1.67896D-01 -1.03337D+00 3.94570D-01 -9.48126D-01 3.87078D-01 8.86999D-02 4.36462D-01 -8.80670D-02 -8.46014D-01 3.85814D-01
57 6.35889D-01 1.44118D+00 -3.81285D-01 3.43258D-01 -9.48563D-01 -1.67549D-01 -6.70464D-01 -3.52670D-01 8.21716D-01 -5.61693D-01
58 -1.07528D-01 8.11098D-01 -4.99722D-01 1.02402D+00 -4.92862D-01 -3.37833D-02 -4.49707D-01 -3.35526D-01 4.31367D-01 -4.11397D-01
59 1.35408D-01 -1.22593D+00 3.18822D-01 -1.10386D+00 6.05297D-01 9.09357D-02 4.77670D-01 3.95166D-01 -3.12634D-01 4.06946D-01
60 3.88902D-01 1.28818D+00 -6.31971D-01 1.22484D+00 -6.67822D-01 -3.61496D-02 -5.79517D-01 -3.99298D-01 4.86242D-01 -4.81602D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 2.99368D+01
32 7.84387D+00 3.25704D+01
33 -3.36554D-01 1.01454D-01 1.68999D+00
34 2.42610D-02 3.22279D-02 7.91198D-02 5.57813D+01
35 -3.85641D-01 -9.43228D-02 5.02925D-02 6.94916D+00 4.47581D+01
36 -1.27792D-03 4.79312D-02 2.04231D-03 -1.52558D+01 -6.18604D+00 2.13729D+01
37 -1.20158D-01 3.56065D-02 -3.49787D-02 -3.05677D+01 2.12051D+00 9.75902D+00 3.48460D+01
38 5.80349D-02 -3.46746D-02 9.61242D-03 3.44446D+00 -8.02231D+00 -8.91574D-01 -1.24311D+00 7.54889D+00
39 2.06886D-02 -2.65414D-02 2.08248D-03 9.83008D+00 -5.01618D-01 -8.25611D+00 -1.28614D+01 1.08915D-02 6.63814D+00
40 1.27824D-03 6.48702D-02 -2.85060D-02 -1.36341D+01 -9.71236D+00 4.54477D+00 -4.00596D+00 -4.21082D+00 2.76048D+00 1.59840D+01
41 9.80947D-02 4.03675D-02 -3.14660D-02 -1.05454D+01 -2.52290D+01 6.77328D+00 -2.52177D+00 1.03278D+00 1.08040D+00 1.26255D+01
42 -1.64022D-02 -2.25885D-02 1.97763D-02 4.80242D+00 6.59647D+00 -7.32385D+00 2.44205D+00 1.63052D+00 3.18811D-01 -7.09016D+00
43 6.28903D-01 -2.28478D-01 4.06177D-03 -3.77264D+00 -1.73647D+00 1.22012D+00 2.23882D+00 -9.53297D-02 -7.57805D-01 9.64908D-01
44 -6.36533D-01 8.51650D-03 2.79298D-02 -4.69374D+00 -1.57996D+00 1.70634D+00 1.97178D+00 -1.67295D-01 -9.24819D-01 1.38687D+00
45 2.28036D-01 -6.46848D-02 1.88134D-02 -4.50528D-02 4.50068D-01 1.77250D-01 2.44963D-01 -4.05278D-02 6.95480D-02 -3.91764D-02
46 3.78119D-01 -2.21537D-01 1.12056D-02 -4.71481D+00 -1.99864D+00 2.36307D+00 2.38600D+00 1.16868D-01 -1.21869D+00 1.47004D+00
47 -8.30098D-03 -1.94574D-01 7.14779D-02 -4.83027D+00 -1.70747D+00 2.02536D+00 2.08689D+00 -4.99367D-01 -6.80513D-01 1.65487D+00
48 -2.42703D-01 1.97384D-02 5.64936D-02 -6.09679D-01 -7.08881D-01 3.27910D-01 1.36808D-02 -2.64763D-01 -8.26620D-02 2.07945D-01
49 9.43177D-02 -2.15306D-02 -9.97827D-03 -1.01705D+00 3.75835D-02 4.55026D-01 7.25316D-01 5.70837D-02 -1.62252D-01 3.47079D-01
50 4.66665D-01 -1.41988D-01 2.27919D-02 1.51036D+00 5.93442D-01 -6.34679D-01 -7.05759D-01 -3.87050D-01 4.89549D-02 -5.24914D-01
51 -9.62376D-02 -6.91532D-04 2.47325D-02 -1.40248D-01 -1.45601D-01 8.09208D-02 4.23523D-02 -1.91357D-01 2.43486D-01 2.39009D-03
52 5.25748D-01 1.35273D-01 -4.24287D-03 1.76634D-01 -1.19058D+00 1.34763D-01 1.55185D-01 1.58692D-01 -1.75972D-01 1.17285D-01
53 -3.66256D-01 6.16971D-01 -3.81030D-02 7.19859D-01 2.16842D-01 -4.17355D-01 -2.94035D-01 -2.07819D-02 2.23821D-01 5.57908D-01
54 4.16985D-02 -6.39874D-02 -8.51027D-01 -1.56337D+00 -6.22499D-01 -4.64918D-01 9.34272D-01 4.15117D-02 -2.09586D-01 3.15567D-01
55 3.54174D-01 3.05665D-01 2.96120D-03 -8.89498D-02 -3.14767D-02 4.16601D-02 2.03437D-01 -1.78273D-03 -8.04925D-02 -5.34851D-02
56 6.26755D-01 3.03033D-01 -4.10250D-02 2.80019D-02 -2.79219D-01 2.38964D-02 9.65154D-02 3.92097D-02 -7.27163D-02 -3.94952D-02
57 -1.55006D-01 3.37329D-02 -7.46819D-01 5.75779D-02 1.37098D-01 -1.57306D-01 -2.70793D-02 1.91301D-02 6.73826D-03 -5.14865D-02
58 -2.01986D+01 -2.39663D+01 1.12320D-01 2.54902D+00 1.43744D+00 -1.08017D+00 -1.10770D+00 -1.67834D-01 4.51981D-01 -7.48339D-01
59 -3.82244D+01 -1.04328D+02 -1.77593D-01 1.73401D-01 5.77756D-01 -1.12264D-01 -1.75236D-01 -1.17126D-01 7.93322D-02 -8.51776D-02
60 8.19556D-02 -3.25796D-01 -1.33792D+00 -6.30902D-01 -3.53917D-01 2.65511D-01 3.24197D-01 1.95609D-02 -1.27444D-01 1.64784D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.71288D+01
42 -8.61589D+00 5.50507D+00
43 9.35866D-01 -4.95537D-01 9.62815D+01
44 1.32037D+00 -5.89561D-01 -6.92463D+01 1.50006D+02
45 -1.58018D-01 -1.76619D-01 7.69092D+01 -1.19482D+02 1.71624D+02
46 1.40876D+00 -7.42743D-01 4.66466D+00 -5.01138D+00 -1.01755D+01 7.61015D+01
47 1.63908D+00 -8.85601D-01 -5.02072D+00 4.41345D+00 1.74130D+01 -2.77574D+01 7.21880D+01
48 3.62776D-01 -1.44241D-01 6.42235D+00 -7.07887D+00 -2.01831D+01 -7.76140D+01 8.27777D+01 2.70196D+02
49 1.87449D-01 -2.16304D-01 4.92663D+00 1.09008D+01 4.45939D+00 3.24142D+00 9.29236D+00 -9.50949D-01 8.56033D+01
50 -4.93436D-01 3.08944D-01 -5.84491D+00 -1.53280D+01 -3.90165D+00 -1.20547D+00 -5.63703D+00 -8.68603D-02 8.69389D+01 3.05403D+02
51 4.99648D-02 -1.15544D-01 8.39515D+00 1.97790D+01 4.45350D+00 -1.07144D+01 -2.47290D+01 -1.38031D+00 1.61759D+01 4.50672D+01
52 6.75778D-01 -4.08382D-04 8.54572D-02 6.96644D-02 -1.14343D-01 1.24042D-01 3.58337D-02 1.53241D-01 -5.05093D-01 2.37274D-02
53 -1.38661D+00 1.60974D-01 9.82849D-02 -3.32317D-02 2.55886D-03 1.28827D-01 1.21188D-01 9.78102D-02 9.57517D-03 -3.23777D-01
54 7.88942D-01 -3.28283D-01 2.27493D-01 -3.17514D-01 2.68853D-01 -1.20677D-02 -1.79493D-01 -2.02196D-01 8.43184D-02 2.41799D-02
55 -1.01455D-01 4.98273D-02 -2.18090D-01 1.02501D-02 3.00484D-02 -2.13225D-01 2.64705D-02 -1.88722D-01 -1.51175D-01 -1.77129D-01
56 -1.18407D-02 3.73427D-02 4.37893D-02 -2.31730D-01 1.72396D-01 9.89153D-02 -2.19001D-02 -8.79844D-02 -5.11433D-03 5.17145D-02
57 -1.60026D-02 2.15981D-02 9.27671D-02 6.19423D-04 -7.06088D-02 -2.37117D-01 2.90848D-02 2.32539D-01 -1.18225D-01 -2.98135D-01
58 -9.65976D-01 4.31166D-01 -1.79492D-01 3.89698D-01 -2.89192D-01 -1.24522D-01 2.77876D-01 4.39697D-01 -1.09717D-01 -5.00759D-02
59 -1.39108D-01 4.20752D-03 2.09174D-01 1.71041D-01 -8.91436D-02 2.85672D-01 2.77157D-01 2.09240D-01 2.52084D-01 2.13206D-01
60 1.99849D-01 -1.11031D-01 6.00515D-02 -1.69217D-01 9.04256D-02 -2.19639D-03 -4.62325D-02 -5.13176D-02 -8.63657D-02 -1.96165D-01
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 5.25898D+01
52 7.18911D-03 1.09557D+02
53 1.91219D-02 1.16950D+02 2.89072D+02
54 -4.14936D-02 -3.81816D+00 -3.19320D+00 2.11646D+01
55 -4.73340D-02 4.78963D-01 -1.18786D+00 -5.06469D-02 1.28318D+02
56 7.29227D-02 7.22091D-01 -8.30010D-01 -8.85172D-02 -1.31194D+02 2.75353D+02
57 -1.16906D-01 -9.19638D-03 -8.25652D-02 -4.66540D-01 1.32346D+00 8.87739D-01 2.19512D+01
58 -6.59046D-02 -8.74890D-01 1.54847D+00 -4.56096D-02 1.05767D-01 6.78344D-03 -7.05633D-02 1.10578D+02
59 6.21947D-02 -1.10073D+00 -6.84054D-01 1.45774D-01 1.68822D-01 3.45298D-01 2.35568D-02 1.42283D+02 4.13200D+02
60 -5.67123D-02 1.64027D-02 -2.11830D-02 4.49456D-01 -4.51226D-02 3.08900D-02 -5.54796D-01 -4.38524D-01 7.77639D-01 5.81453D+00
center of mass
--------------
x = 0.03094928 y = -0.00819453 z = -0.06484092
moments of inertia (a.u.)
------------------
3187.479759179422 28.381146082836 6.103746470547
28.381146082836 1913.972388083134 -83.044214603818
6.103746470547 -83.044214603818 4910.854314001891
Rotational Constants
--------------------
A= 0.031501 cm-1 ( 0.045322 K)
B= 0.018883 cm-1 ( 0.027167 K)
C= 0.012253 cm-1 ( 0.017629 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 83.842 kcal/mol ( 0.133611 au)
Thermal correction to Energy = 91.664 kcal/mol ( 0.146076 au)
Thermal correction to Enthalpy = 92.256 kcal/mol ( 0.147020 au)
Total Entropy = 112.015 cal/mol-K
- Translational = 41.736 cal/mol-K (mol. weight = 198.0276)
- Rotational = 31.757 cal/mol-K (symmetry # = 1)
- Vibrational = 38.523 cal/mol-K
Cv (constant volume heat capacity) = 45.986 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 40.027 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 -0.00126 -0.01340 0.00574 -0.00396 -0.00362 0.06948
2 0.05088 0.06722 0.00728 -0.03984 -0.01152 0.00860
3 -0.01151 -0.05447 0.05714 -0.08820 -0.02566 -0.01596
4 -0.00149 -0.01128 0.00313 -0.00330 -0.00395 0.06989
5 0.06197 0.03227 0.00410 -0.02323 -0.00798 0.00463
6 -0.00851 -0.03547 0.00080 -0.06268 -0.03002 -0.01016
7 -0.01037 0.01638 0.00696 -0.01610 -0.00843 0.07290
8 0.06748 0.01481 0.00208 -0.01581 -0.00449 0.00273
9 -0.00671 -0.02476 -0.01843 -0.03323 -0.06668 -0.00863
10 -0.01070 0.01821 0.00551 -0.01598 -0.00872 0.07321
11 0.07777 -0.01766 -0.00107 -0.00075 -0.00047 -0.00093
12 -0.00392 -0.00712 -0.07067 -0.00943 -0.07096 -0.00326
13 -0.00195 -0.00910 0.00187 -0.00343 -0.00430 0.07023
14 0.08324 -0.03493 -0.00277 0.00721 0.00178 -0.00287
15 -0.00275 0.00096 -0.10755 -0.01407 -0.03762 0.00099
16 0.00705 -0.03756 -0.00117 0.00923 0.00031 0.06708
17 0.07822 -0.01907 -0.00108 0.00016 -0.00080 -0.00111
18 -0.00442 -0.00892 -0.09104 -0.04273 -0.00043 -0.00025
19 0.00713 -0.03756 -0.00174 0.00956 0.00031 0.06711
20 0.06796 0.01341 0.00249 -0.01406 -0.00648 0.00247
21 -0.00719 -0.02648 -0.03853 -0.06581 0.00244 -0.00567
22 0.01731 -0.06826 -0.00812 0.02496 0.00529 0.06391
23 0.06364 0.02724 0.00455 -0.01904 -0.01104 0.00391
24 -0.00872 -0.03537 -0.02649 -0.09494 0.04354 -0.00640
25 0.02019 -0.06255 -0.03813 0.03973 0.00448 0.06650
26 0.05692 0.04997 0.01277 -0.01759 -0.03761 0.00543
27 -0.01063 -0.04739 0.00762 -0.11298 0.05056 -0.00985
28 0.02237 -0.09741 0.01602 0.02253 0.00991 0.05893
29 0.06733 0.01425 -0.00199 -0.02354 0.01143 0.00335
30 -0.00790 -0.02968 -0.05289 -0.09876 0.06824 -0.00334
31 -0.00165 -0.00970 0.00109 -0.00275 -0.00420 0.07021
32 0.09324 -0.06655 -0.00600 0.02153 0.00636 -0.00640
33 -0.00006 0.01804 -0.15907 0.00781 -0.03913 0.00632
34 -0.02027 0.04646 0.01270 -0.03090 -0.01331 0.07608
35 0.06258 0.03019 0.00323 -0.02360 -0.00509 0.00451
36 -0.00769 -0.03170 0.01656 -0.02524 -0.10440 -0.01274
37 -0.02160 0.04226 0.02963 -0.03886 -0.01270 0.07450
38 0.05398 0.05655 0.00275 -0.04188 0.00364 0.00800
39 -0.00996 -0.04614 0.06046 -0.04337 -0.10399 -0.01729
40 -0.02669 0.07409 0.00052 -0.03464 -0.01772 0.08011
41 0.06751 0.01532 0.00451 -0.01128 -0.01398 0.00237
42 -0.00613 -0.02239 -0.00086 -0.00049 -0.13434 -0.01131
43 -0.00472 0.01157 -0.02059 0.00132 -0.00755 0.07410
44 0.04772 0.07862 0.01399 -0.03397 -0.03504 0.00892
45 -0.01225 -0.05949 0.07935 -0.08614 -0.04451 -0.01850
46 -0.00580 -0.01755 0.04365 -0.02379 -0.00309 0.06657
47 0.04808 0.07423 0.00077 -0.05743 0.01602 0.01062
48 -0.01211 -0.05845 0.07283 -0.08888 -0.03536 -0.01771
49 0.00656 -0.03472 -0.00359 0.00951 -0.00014 0.06756
50 0.04822 0.07597 0.00955 -0.04107 -0.01821 0.00934
51 -0.01250 -0.06018 0.06339 -0.10872 0.00480 -0.01622
52 -0.01790 0.04130 0.00729 -0.02587 -0.01246 0.07582
53 0.08127 -0.02871 -0.00212 0.00442 0.00082 -0.00218
54 -0.00272 -0.00009 -0.08121 0.01241 -0.10071 -0.00254
55 0.01396 -0.05946 -0.00345 0.01894 0.00385 0.06464
56 0.08228 -0.03190 -0.00245 0.00584 0.00132 -0.00253
57 -0.00356 -0.00298 -0.11888 -0.04705 0.02613 0.00298
58 -0.00841 0.01164 0.00343 -0.01228 -0.00765 0.07257
59 0.09573 -0.07441 -0.00685 0.02500 0.00768 -0.00727
60 0.00085 0.02327 -0.16490 0.02645 -0.06672 0.00658
7 8 9 10 11 12
P.Frequency 32.15 53.75 73.60 151.60 173.03 177.15
1 -0.00075 -0.00004 -0.01369 -0.00999 -0.01040 -0.01978
2 -0.02070 0.00275 0.03437 0.02329 0.00227 0.01083
3 0.04616 0.09496 -0.12881 -0.08891 0.00334 0.03979
4 -0.00291 -0.00263 -0.00840 -0.00154 -0.01113 -0.02133
5 -0.00245 -0.00210 0.00618 -0.00030 0.00444 0.01422
6 0.01643 0.04144 -0.05680 0.05301 -0.01295 0.02474
7 -0.00302 -0.00228 -0.00346 -0.00084 -0.01106 -0.01247
8 0.00034 -0.00109 0.00359 -0.00202 0.00521 0.00939
9 0.00346 0.01603 -0.01937 0.07652 -0.09147 0.03633
10 -0.00349 -0.00276 -0.00266 -0.00069 -0.01075 -0.00949
11 -0.00253 -0.00009 0.00073 -0.00250 0.00156 0.00062
12 -0.00663 0.01849 0.00646 0.07098 -0.14931 0.04067
13 -0.00166 -0.00208 -0.00688 -0.00160 -0.01194 -0.02041
14 0.00010 0.00076 -0.00185 -0.00221 -0.00117 -0.00425
15 -0.01892 0.03548 -0.00225 0.02138 -0.00484 0.00798
16 0.00042 -0.00138 -0.01134 -0.00168 -0.01297 -0.03104
17 -0.00094 0.00088 0.00231 -0.00276 -0.00100 0.00377
18 -0.01398 0.01882 -0.01185 0.08761 0.13268 -0.00845
19 -0.00005 -0.00190 -0.01167 -0.00175 -0.01145 -0.02882
20 -0.00134 -0.00250 0.00026 -0.00355 -0.00065 0.00837
21 0.00512 0.02029 -0.02742 0.09034 0.07387 0.00990
22 0.00123 0.00403 0.00446 0.00831 0.00683 0.01144
23 -0.00194 -0.00330 -0.01459 -0.00382 -0.00789 -0.01491
24 0.00901 -0.02525 0.02180 0.01488 0.01451 -0.00720
25 -0.00621 -0.06244 -0.07597 0.02937 0.03107 0.04099
26 0.00047 0.04311 -0.04524 0.03597 0.02421 -0.06391
27 0.01681 0.04355 0.12623 -0.01824 -0.02090 -0.02726
28 0.00822 0.07408 0.10029 0.00419 0.01249 0.05043
29 -0.00346 -0.05288 -0.00390 -0.04467 -0.04727 0.00634
30 0.00168 -0.13948 -0.03551 -0.03211 -0.03879 -0.00730
31 -0.00204 -0.00203 -0.00672 -0.00377 -0.01154 -0.02094
32 0.00299 0.00170 -0.00670 -0.00225 -0.01090 -0.03113
33 -0.03588 0.05464 0.01043 -0.13075 0.01512 -0.02076
34 0.00275 -0.00021 0.00544 -0.00592 0.00147 0.00475
35 0.00638 0.00320 0.00807 -0.00036 0.00962 0.02125
36 -0.00282 -0.03410 0.01586 0.01106 -0.01146 -0.00597
37 -0.05832 -0.00139 0.00578 -0.01532 0.01844 -0.00613
38 -0.00229 0.02326 0.00410 0.02127 -0.00951 0.05156
39 -0.16107 -0.03714 0.01817 -0.01713 0.02872 -0.04231
40 0.06433 -0.00139 0.01494 -0.00025 0.00585 0.03465
41 0.02371 -0.01522 0.01540 -0.01944 0.03497 0.00100
42 0.14399 -0.07822 0.05194 -0.02827 0.05282 -0.01694
43 -0.02516 -0.02820 0.04210 0.08179 -0.02343 -0.03611
44 -0.11232 -0.06528 0.08906 -0.02388 0.07233 0.33929
45 -0.02261 0.04888 -0.11280 -0.18920 0.07834 0.35525
46 0.00735 0.03789 -0.05394 -0.11127 0.00812 0.01062
47 0.08346 0.09399 -0.01012 0.09886 -0.09139 -0.40974
48 0.01041 0.07438 -0.12616 -0.15324 0.04512 0.20901
49 0.01287 -0.00740 -0.02478 -0.00776 -0.01011 -0.02637
50 -0.04626 -0.01222 0.05250 0.01790 0.01688 0.08278
51 0.16333 0.19915 -0.20328 -0.06152 -0.07834 -0.36455
52 -0.00566 -0.00331 0.00038 -0.00056 -0.01277 -0.00376
53 -0.00179 -0.00024 -0.00018 -0.00303 0.00131 -0.00234
54 -0.00567 0.00229 0.03547 0.04740 -0.23441 0.04489
55 0.00064 -0.00224 -0.01405 -0.00233 -0.01581 -0.03354
56 -0.00092 0.00047 0.00132 -0.00316 -0.00251 0.00271
57 -0.02369 0.00474 0.00294 0.06932 0.23058 -0.03518
58 -0.00395 -0.00255 -0.00362 -0.00340 -0.00600 -0.00040
59 0.00373 0.00182 -0.00788 -0.00236 -0.01262 -0.03857
60 -0.03738 0.05798 0.02044 -0.18072 -0.09083 -0.00537
13 14 15 16 17 18
P.Frequency 197.08 235.00 310.75 318.52 347.99 387.88
1 -0.03841 -0.00122 0.06623 0.02826 0.01440 0.02506
2 -0.01382 -0.03033 0.04327 -0.02784 -0.14136 -0.04333
3 0.00875 -0.01222 -0.00314 0.04293 -0.02423 -0.01642
4 -0.03933 -0.00065 0.05849 0.01560 0.00949 0.02311
5 -0.00434 -0.04607 0.00341 0.00676 -0.02581 0.00191
6 0.00310 -0.01324 0.03031 -0.11491 -0.03846 0.07134
7 -0.03715 -0.02560 0.02456 0.00979 -0.03328 0.01643
8 0.00021 -0.03345 0.03850 0.01601 0.00385 0.00583
9 -0.00947 -0.00605 0.01085 -0.04502 -0.01298 0.09149
10 -0.04029 -0.03591 0.02303 0.01115 -0.01722 0.01721
11 -0.00688 -0.01181 0.02852 0.01176 -0.00809 0.00320
12 -0.00894 0.00162 -0.01027 0.08852 0.00983 -0.09531
13 -0.03915 -0.00136 0.00100 0.00194 0.00759 0.02629
14 -0.00125 0.01974 0.00562 0.00457 -0.00622 0.00036
15 -0.00542 0.00012 -0.01937 0.08034 -0.00283 0.00203
16 -0.03385 0.03330 0.01832 0.00353 0.03362 0.01659
17 0.00079 -0.00784 -0.01448 -0.00072 -0.01343 -0.00085
18 -0.01320 0.00100 -0.04044 0.11425 -0.00994 0.07452
19 -0.03407 0.02486 0.01875 0.00206 0.04386 0.00776
20 -0.00453 -0.03347 -0.04044 -0.00523 -0.00745 0.00696
21 -0.00477 -0.00413 0.01405 -0.05648 -0.01406 -0.03793
22 0.02077 -0.01479 -0.01569 -0.02235 0.02938 -0.03480
23 -0.03267 -0.02535 -0.08265 -0.01511 0.01947 0.01106
24 -0.00706 0.00232 0.01017 -0.03681 0.01335 -0.05829
25 0.05904 -0.03820 -0.00854 -0.04045 -0.00021 -0.06315
26 -0.08852 0.02047 -0.06945 -0.06486 0.08186 -0.07557
27 -0.04086 0.01771 -0.00377 -0.00304 0.03102 -0.00885
28 0.05032 -0.06232 -0.05569 -0.01250 -0.01118 -0.00511
29 0.00034 -0.05241 -0.11344 0.01655 -0.00856 0.07142
30 0.01239 0.00148 -0.00151 -0.00082 0.00449 -0.00963
31 -0.04046 0.00151 0.00381 0.00077 0.00906 0.03239
32 0.00667 0.16241 0.00148 0.01059 -0.07593 0.00924
33 0.01264 -0.00108 0.01884 -0.07106 -0.00161 -0.01320
34 0.01999 0.02113 -0.01937 0.00802 -0.04584 -0.01196
35 0.03621 -0.01295 0.06556 0.02104 0.04499 0.00165
36 0.00766 -0.00300 0.00108 -0.01832 0.00822 0.04420
37 0.03954 0.02840 -0.02668 0.01623 -0.03260 -0.02973
38 0.10475 0.04880 0.04833 -0.00793 0.11344 0.03888
39 0.04512 0.00494 -0.00406 0.00828 0.01981 -0.01040
40 0.06737 0.07771 -0.05914 -0.01348 -0.00322 0.00046
41 -0.00050 -0.04727 0.08778 0.04191 0.02115 -0.02558
42 -0.00643 0.00288 0.00101 0.00163 -0.00086 -0.01372
43 -0.04521 0.01220 0.11136 -0.10129 -0.04721 0.05710
44 -0.22744 0.07704 0.05301 -0.06427 -0.14440 -0.05758
45 -0.18561 0.07905 -0.02216 0.08858 0.01198 -0.05066
46 -0.05549 0.01711 0.04572 0.16630 0.00026 -0.06805
47 0.23947 -0.13980 0.06151 0.00002 -0.21529 -0.06057
48 -0.09192 0.03640 -0.01681 0.08260 -0.00042 -0.04398
49 -0.01793 -0.03023 0.04211 0.02914 0.08000 0.06521
50 -0.06875 0.00236 0.05327 -0.04508 -0.15331 -0.05155
51 0.26499 -0.12934 -0.01274 0.13839 -0.06437 -0.04736
52 -0.03733 -0.05614 0.04682 0.02124 -0.01746 0.01159
53 -0.00921 -0.00292 0.01844 0.00800 -0.00698 0.00388
54 -0.00411 0.00718 -0.00859 0.12336 0.02852 -0.24244
55 -0.03166 0.04926 0.05071 0.01048 0.04626 0.01132
56 0.00257 0.00087 0.00330 0.00316 -0.00600 -0.00418
57 -0.01544 0.00316 -0.06857 0.16969 -0.00470 0.14089
58 -0.04625 -0.11501 0.00614 -0.00325 0.07644 0.02933
59 0.00862 0.20519 0.00019 0.01186 -0.10030 0.01021
60 0.01753 -0.00687 0.02021 -0.11020 -0.00609 0.25653
19 20 21 22 23 24
P.Frequency 396.80 403.04 432.52 468.04 538.20 545.80
1 -0.01945 0.01632 -0.01442 -0.12348 -0.01978 -0.06048
2 -0.13283 0.01109 -0.00812 0.01464 -0.01431 0.01904
3 -0.02628 0.00102 0.00013 0.01025 -0.00056 0.00522
4 -0.01664 0.01332 -0.01000 -0.08073 -0.02010 -0.03171
5 0.03018 0.00028 0.00943 0.00019 0.04684 -0.05584
6 0.07068 0.01105 -0.01656 -0.00382 -0.10373 0.03664
7 0.02066 0.00449 0.00128 -0.01293 0.02779 -0.02395
8 0.03214 -0.00076 0.00342 -0.02913 0.02361 -0.03243
9 0.00645 0.02584 -0.00252 -0.01786 0.11554 0.07195
10 0.01411 0.00511 0.01632 0.01846 0.02221 -0.04251
11 0.01815 -0.00109 0.11828 -0.04896 -0.01319 0.00164
12 0.01747 -0.01926 -0.00345 0.00927 -0.01587 -0.02911
13 -0.00643 0.00663 0.01073 0.11442 -0.00776 -0.01956
14 0.01228 -0.00232 0.12255 -0.01231 -0.02164 0.02290
15 0.00061 -0.00730 -0.00671 0.00011 -0.11449 0.06348
16 -0.02778 0.00760 -0.01366 0.01692 -0.03426 0.02514
17 0.02184 -0.00439 0.12683 0.02238 -0.00642 0.01516
18 -0.02893 0.00581 0.00217 -0.00575 0.02920 0.01728
19 -0.03162 0.00624 -0.00333 -0.01702 -0.02733 0.03526
20 0.02960 0.00048 0.01267 0.02655 0.02549 -0.03131
21 0.04595 -0.02324 -0.00901 0.01013 -0.04976 -0.11407
22 -0.03191 -0.00198 0.00098 -0.00577 0.01514 0.07650
23 0.00221 0.00261 -0.03476 -0.01421 -0.01139 -0.02924
24 0.01321 -0.01801 -0.00112 -0.00261 0.03405 -0.05450
25 -0.02529 -0.01958 -0.01061 -0.00094 0.03226 0.00106
26 -0.02644 -0.02259 -0.02206 -0.02598 0.02418 0.04141
27 -0.00124 -0.00531 0.01151 -0.00098 0.01241 0.02817
28 -0.01431 0.00105 -0.04263 -0.01424 -0.00329 -0.01202
29 -0.00072 0.02993 -0.05935 -0.02340 -0.05390 -0.01837
30 -0.02221 -0.00072 0.00028 -0.00240 0.00139 0.03915
31 -0.00710 0.01074 0.00977 0.15065 -0.00818 -0.03272
32 0.02145 -0.00139 -0.06258 0.01119 0.02128 -0.02669
33 0.01442 0.06960 0.00019 -0.00108 0.02721 -0.01002
34 0.05842 -0.01741 -0.00370 -0.01355 0.03837 0.04782
35 0.02592 -0.00898 -0.04375 0.01518 0.01576 0.02678
36 -0.02044 0.02232 0.00778 -0.00227 0.08602 0.00068
37 0.07182 -0.02476 0.00040 -0.00694 -0.00676 0.04591
38 -0.07539 0.02585 -0.00784 0.02531 -0.01805 -0.03297
39 -0.00722 -0.00259 0.00537 0.00070 -0.03133 -0.02045
40 0.00901 0.00111 0.04779 -0.02783 -0.00874 -0.01215
41 0.07926 -0.03055 -0.07589 0.03082 0.00174 0.07260
42 -0.01615 -0.00226 0.00013 0.00403 -0.03841 -0.01014
43 -0.04334 0.02710 -0.04760 -0.12428 -0.14353 0.03496
44 -0.18309 0.00769 -0.03155 0.01150 -0.05771 0.07071
45 -0.05705 -0.00784 -0.00107 0.00927 0.03616 -0.00623
46 -0.15128 0.00235 -0.01434 -0.11046 0.06395 -0.06099
47 -0.20282 0.01130 -0.01532 0.01687 -0.02693 0.04750
48 -0.04730 -0.00453 0.00241 0.01336 0.03360 -0.00659
49 0.12702 0.01381 0.01378 -0.12548 0.03718 -0.13340
50 -0.17369 0.01219 -0.02118 0.01094 -0.04312 0.04919
51 -0.08232 -0.00462 0.01425 0.02051 0.05006 -0.02282
52 0.01622 0.00932 -0.05153 -0.03211 0.05643 -0.09482
53 0.01796 -0.00302 0.14857 -0.02105 -0.02805 0.02476
54 0.01910 -0.00009 0.01050 0.02113 0.06046 -0.17886
55 -0.03603 0.00739 0.04695 -0.05594 -0.07923 0.06970
56 0.01717 -0.00409 0.16086 -0.02274 -0.03226 0.04140
57 -0.09370 -0.00753 0.02444 -0.00497 0.24815 0.00315
58 -0.02309 -0.00274 0.17130 0.12278 -0.05718 0.01755
59 0.02771 0.00540 -0.12140 0.02350 0.03934 -0.04586
60 -0.14760 -0.89450 0.00728 -0.02342 0.02226 -0.07652
25 26 27 28 29 30
P.Frequency 607.68 671.39 717.48 731.10 749.52 771.06
1 -0.00606 0.00460 -0.02263 -0.07067 -0.02313 -0.12055
2 0.00301 -0.01168 0.02032 -0.00424 0.00237 -0.00334
3 0.00345 -0.01731 -0.00088 0.00497 -0.01158 0.00942
4 0.00292 0.00009 -0.00492 -0.00193 -0.00311 0.00932
5 -0.06372 -0.06515 0.05042 0.00091 0.02737 -0.00634
6 0.04070 -0.11492 -0.02960 0.00498 -0.04643 -0.00171
7 -0.02829 -0.00448 -0.06675 0.05934 0.03677 0.06072
8 -0.03330 -0.05133 0.06765 -0.00171 0.00520 -0.00625
9 -0.01352 0.07984 0.00964 -0.09587 0.09409 0.01907
10 -0.03703 -0.02279 -0.07167 0.07294 0.04742 0.07338
11 0.00854 0.01674 -0.03238 0.03270 0.01029 0.06254
12 0.05912 -0.03583 -0.01298 -0.01844 0.01245 0.00414
13 -0.00429 0.00355 -0.00617 -0.01661 -0.00597 -0.02067
14 0.03006 0.03418 -0.00249 -0.00849 -0.01858 0.00345
15 -0.18279 0.03472 0.00482 0.00838 -0.04033 0.00352
16 0.04203 0.01946 0.09646 0.00719 -0.01838 0.08546
17 0.00798 0.01818 -0.03913 -0.01954 -0.00961 -0.06202
18 0.05495 -0.03835 -0.00895 0.00899 0.00331 -0.00469
19 0.03250 0.00197 0.08483 0.00951 -0.00905 0.06336
20 -0.03618 -0.05325 0.06908 -0.02309 0.00318 -0.00001
21 0.03462 0.12644 0.06296 0.07140 0.08008 -0.04356
22 -0.01168 -0.06087 0.03224 0.06061 0.07810 -0.06418
23 0.00648 0.01034 0.04002 -0.03178 -0.02611 0.04885
24 -0.03517 0.02456 -0.03002 -0.08963 -0.09561 0.07423
25 -0.02735 -0.01838 0.01204 -0.03019 -0.02222 0.03031
26 -0.01250 -0.00570 -0.06460 0.01034 0.00371 -0.02877
27 -0.01201 -0.03445 0.03847 0.01216 0.02469 -0.00486
28 0.00605 0.02805 -0.06051 -0.00499 -0.01852 -0.00449
29 0.04328 0.03906 -0.00584 0.01759 0.00862 -0.00315
30 0.00058 -0.00671 -0.03560 0.03126 0.02681 -0.04127
31 -0.00374 0.00514 -0.01593 -0.04244 -0.01420 -0.05866
32 -0.02096 -0.00992 -0.02163 0.01103 0.00900 0.00090
33 0.03102 0.00385 0.00081 -0.00304 0.01158 0.00068
34 0.01432 0.04106 -0.00478 0.03610 -0.05274 -0.01421
35 0.00862 0.00607 0.04015 -0.00011 -0.02646 -0.03251
36 -0.02794 0.04173 0.02772 0.11867 -0.13243 -0.04070
37 0.02392 0.02068 -0.02604 -0.01636 0.01488 0.01770
38 -0.00539 0.00600 -0.06134 0.02400 0.01467 0.03063
39 -0.00186 -0.02396 0.00831 -0.03362 0.03536 0.00305
40 -0.00607 -0.02462 0.05681 -0.03016 0.00333 -0.02342
41 0.03451 0.02874 -0.01132 -0.01535 0.00049 -0.00481
42 0.00377 -0.01064 -0.02828 -0.02533 0.04210 0.02341
43 0.07929 -0.04443 -0.06599 -0.06811 -0.14367 -0.09961
44 0.06082 0.03886 0.00729 -0.01477 -0.03133 -0.00744
45 0.00191 0.05766 0.01430 -0.00322 0.03385 -0.00244
46 0.00626 0.19345 0.02139 -0.09892 0.05774 -0.12369
47 0.04169 0.04821 0.02365 -0.02934 -0.02364 -0.00344
48 -0.00610 0.02974 0.01361 0.00310 0.02710 0.00547
49 -0.10061 -0.11631 -0.01335 -0.04674 0.02394 -0.12501
50 0.03789 0.01569 0.01055 -0.01170 -0.02595 -0.00006
51 -0.00327 0.07384 0.03042 -0.01120 0.04546 -0.00623
52 -0.07746 -0.09976 -0.03662 0.13728 0.08474 0.12027
53 0.03193 0.05287 -0.05052 0.00544 -0.01055 0.03927
54 0.29817 -0.14093 0.01301 0.19836 -0.16831 -0.05556
55 0.09452 0.08868 0.10025 0.04608 -0.03500 0.16112
56 0.03820 0.05815 -0.03793 0.00312 -0.01937 -0.01854
57 0.24824 -0.19771 -0.08533 -0.13701 -0.09758 0.07092
58 0.05419 0.05224 0.03767 -0.05501 -0.04936 -0.03021
59 -0.04301 -0.02780 -0.04163 0.01391 0.02151 -0.01185
60 0.03814 -0.01406 0.00660 0.02664 0.00730 -0.01225
31 32 33 34 35 36
P.Frequency 791.06 835.91 867.03 880.32 980.49 996.68
1 -0.04830 -0.00137 -0.00159 0.00434 0.00247 -0.01176
2 0.00058 0.00790 0.00291 0.03011 0.00794 -0.10100
3 0.00271 0.00237 0.00029 -0.00150 0.00224 -0.04763
4 0.01339 0.00059 0.00236 -0.00189 0.00772 0.00270
5 0.00396 0.00575 0.00728 0.08758 -0.00241 -0.01103
6 -0.00327 -0.00158 0.00207 0.00250 -0.00156 0.03646
7 -0.00975 0.00029 -0.00145 -0.04225 -0.05044 -0.03107
8 0.06690 0.00054 0.00354 0.04963 0.06034 0.09828
9 0.01255 -0.05718 -0.03215 0.00810 0.00379 -0.00723
10 0.01737 0.00101 -0.00147 -0.06364 -0.03747 0.01218
11 0.04255 -0.00126 0.00393 -0.02431 0.13470 0.01477
12 -0.00579 0.12179 0.06427 -0.00886 0.00016 0.00573
13 -0.00253 -0.00128 -0.00202 -0.00199 -0.03713 -0.00186
14 0.00124 0.00054 0.00226 0.01501 0.00294 -0.01735
15 0.00102 -0.08200 0.02731 -0.00086 0.00105 -0.00362
16 0.02339 0.00463 0.01085 0.06190 -0.02911 -0.01276
17 -0.04425 -0.00482 -0.00808 -0.02803 -0.13354 0.00660
18 0.00311 0.06747 -0.12258 0.01132 -0.00082 0.00325
19 -0.00173 -0.00036 0.01068 0.03834 -0.04867 0.01312
20 -0.05935 -0.00151 0.00776 0.05086 -0.07930 0.06078
21 -0.00952 -0.02298 0.05155 -0.00219 -0.00304 -0.00735
22 -0.04836 -0.00316 0.00591 -0.03168 0.02837 -0.01344
23 -0.07205 -0.00148 -0.01744 -0.07337 0.02996 -0.01317
24 0.00799 0.01314 -0.02881 0.00129 -0.01256 -0.01238
25 -0.04472 -0.00039 -0.01597 -0.05185 0.03043 -0.00150
26 0.05321 0.00066 0.00355 0.02851 -0.00221 0.00449
27 -0.05963 -0.00391 -0.00561 -0.05167 0.03186 -0.00311
28 0.07487 0.00202 0.00631 0.05232 -0.02230 0.01167
29 0.00035 -0.00147 0.00413 -0.02022 0.01606 -0.01831
30 0.05541 -0.00108 0.01279 0.04958 -0.01930 0.01606
31 0.02460 -0.00032 -0.00636 -0.00131 0.08964 0.00837
32 0.00235 -0.00043 -0.00044 -0.00883 -0.00013 -0.00196
33 -0.00003 0.01816 -0.00382 -0.00046 -0.00122 0.00160
34 -0.04769 0.00704 0.00642 0.03258 0.01644 0.03093
35 0.07048 0.00396 -0.00316 -0.07697 -0.02728 -0.02140
36 -0.01165 0.04466 0.02621 -0.00467 0.01001 -0.00509
37 -0.05856 -0.00572 0.00162 0.06813 0.03618 0.01004
38 -0.06595 -0.00229 0.00188 0.03768 0.00346 0.01094
39 0.03611 -0.00898 -0.00743 -0.02993 -0.01660 -0.00584
40 0.09231 0.00093 -0.00425 -0.06663 -0.01645 -0.02451
41 0.00348 -0.00364 -0.00306 -0.02543 -0.01096 -0.02775
42 -0.02934 -0.01016 -0.00388 0.02912 0.00605 0.01277
43 -0.05251 -0.01744 -0.01053 -0.13459 -0.03349 0.16204
44 -0.00995 -0.01812 -0.00680 -0.07376 -0.01585 0.22990
45 -0.00262 -0.00846 -0.00213 -0.00978 -0.00246 0.14114
46 -0.05241 -0.02094 -0.01907 -0.06369 -0.03878 0.35354
47 -0.00715 -0.01440 -0.01053 -0.07305 -0.01222 0.20926
48 0.00291 0.00290 -0.00218 0.01279 -0.00265 -0.02416
49 -0.06414 0.02810 0.00820 0.18586 0.02907 -0.48953
50 0.00688 -0.00154 0.00011 -0.03214 -0.00390 0.04821
51 0.00176 -0.00726 -0.00114 -0.01305 -0.00183 0.11300
52 0.08773 -0.05976 -0.03445 -0.08326 -0.10482 0.15793
53 0.00937 0.01644 0.01300 -0.01718 0.17314 -0.05614
54 0.00711 -0.67544 -0.39325 0.06518 0.01257 -0.04865
55 0.08116 0.03187 -0.03168 0.07358 -0.10140 -0.11416
56 -0.01279 0.01127 -0.03414 -0.02363 -0.18257 -0.05228
57 -0.00632 -0.36088 0.71257 -0.06753 -0.00496 -0.02878
58 0.02718 -0.00262 0.00562 0.06074 0.05571 -0.02686
59 0.00107 0.00073 -0.00494 -0.03080 0.01639 0.01075
60 -0.00173 0.00866 -0.04165 0.01144 0.00080 -0.00804
37 38 39 40 41 42
P.Frequency 1034.06 1072.03 1173.39 1189.88 1210.69 1292.53
1 -0.00272 0.03189 0.01016 0.07297 0.01165 -0.01451
2 0.03889 -0.01252 0.02454 0.00477 -0.05011 -0.01382
3 -0.11845 0.00356 -0.00131 -0.00238 -0.00118 -0.00057
4 -0.00197 -0.05130 -0.00916 -0.18114 -0.02563 0.06886
5 0.00121 -0.00293 -0.04669 -0.01264 0.10683 0.02815
6 0.10046 -0.00384 -0.00015 0.00473 0.00463 -0.00227
7 0.01510 0.03722 -0.03967 -0.05234 0.04988 0.04927
8 -0.04001 -0.11179 -0.00295 -0.02498 -0.00857 -0.10306
9 -0.01902 -0.00149 0.00320 0.00274 -0.00416 -0.00320
10 -0.00047 0.01255 0.00770 0.05119 0.01290 -0.06283
11 0.00186 0.07731 -0.01010 0.04706 -0.05775 0.00078
12 -0.00274 -0.00421 0.00203 0.00156 -0.00105 0.00276
13 -0.00150 0.01294 0.02927 -0.02124 0.03313 -0.14508
14 0.00607 -0.00019 0.06875 -0.00648 0.04356 0.02583
15 0.00324 -0.00157 -0.00233 0.00036 0.00121 0.00141
16 0.00634 0.01707 -0.00059 0.04648 0.00835 -0.05088
17 -0.01096 -0.07099 -0.01392 -0.03947 -0.06535 -0.03278
18 -0.00340 0.00713 0.00344 -0.00285 -0.00124 -0.00007
19 -0.00634 0.03481 0.01988 -0.03901 -0.07528 0.01564
20 -0.01504 0.13172 -0.01662 0.02550 -0.04874 0.07882
21 -0.02075 0.00321 -0.00007 -0.00174 -0.00627 0.00120
22 -0.00615 -0.00434 -0.00643 0.01116 0.00107 -0.01038
23 0.00779 -0.02098 0.00525 0.00146 0.00833 -0.01397
24 0.00264 -0.00270 0.00143 0.00512 -0.01716 -0.01210
25 0.00894 -0.02324 0.00122 -0.00684 0.01615 0.00546
26 0.00150 0.00210 -0.00125 0.00044 0.00502 0.00349
27 0.00580 -0.01984 -0.00027 -0.00504 0.01539 0.00604
28 -0.00109 0.01705 0.00130 -0.00013 -0.00142 0.00253
29 -0.00071 -0.02002 0.00221 -0.00217 -0.00325 -0.00579
30 -0.00276 0.02149 -0.00093 0.00148 0.00191 0.00491
31 -0.00302 -0.02035 -0.04812 0.01345 -0.04466 0.08067
32 0.00081 -0.00218 0.03671 -0.00074 0.03762 0.01051
33 -0.00061 0.00030 0.00166 -0.00038 0.00110 -0.00089
34 -0.00352 -0.00559 -0.00689 0.01899 0.00319 -0.02001
35 0.01254 0.01955 -0.00504 -0.00446 -0.00572 0.03445
36 0.00953 -0.00058 0.00714 -0.00329 -0.00757 0.00413
37 -0.01154 -0.02544 0.01067 -0.00919 -0.01819 0.01431
38 -0.00305 -0.00575 -0.00218 -0.00018 0.00372 -0.00456
39 0.00274 0.01069 -0.00474 0.00292 0.00860 -0.00564
40 0.00853 0.02008 0.00162 -0.00116 0.00373 -0.00333
41 0.00697 0.01665 0.01065 0.00496 0.00150 -0.00717
42 -0.00638 -0.00990 -0.00261 -0.00075 -0.00080 0.00221
43 -0.53648 0.11865 -0.05460 0.12882 0.12502 -0.00684
44 -0.02122 0.03699 -0.04715 0.03070 0.10100 0.02901
45 0.16471 -0.00695 -0.02230 -0.01535 0.06119 0.02929
46 0.45346 0.04417 -0.02106 0.11311 0.04317 -0.05131
47 -0.10308 0.03456 -0.06142 0.02351 0.11918 0.01761
48 0.10474 -0.00942 0.01641 0.00699 -0.04978 -0.02404
49 0.11310 -0.00957 0.06743 0.16994 -0.13280 -0.09096
50 -0.07035 0.00608 0.00015 -0.02415 0.00691 0.00745
51 0.26102 -0.00586 0.00903 -0.01202 -0.00634 0.02393
52 -0.07132 -0.30104 0.42348 0.36034 -0.29412 0.25336
53 0.03641 0.23393 -0.21840 -0.10064 0.08675 -0.16568
54 0.02487 0.04116 -0.03072 -0.02847 0.01564 -0.01491
55 0.03775 -0.31915 -0.42639 0.35593 0.24265 0.18459
56 0.00618 -0.26935 -0.26458 0.13724 0.06377 0.10936
57 0.02090 -0.05289 -0.03140 0.02368 0.01468 0.00092
58 0.00868 -0.02222 0.51556 -0.02004 0.48278 0.21332
59 -0.00397 -0.00242 -0.17953 0.01247 -0.16779 -0.03511
60 -0.00383 0.00278 -0.00793 -0.00100 -0.01144 -0.00108
43 44 45 46 47 48
P.Frequency 1332.44 1346.62 1359.77 1367.04 1420.66 1448.95
1 0.00450 -0.04377 0.03901 0.10196 -0.01703 0.00364
2 0.00772 -0.01702 0.02697 -0.01818 0.02517 -0.02597
3 -0.00108 0.00471 -0.00391 -0.01538 -0.00110 0.02257
4 0.01884 0.01474 0.01713 -0.01910 0.02583 0.01372
5 -0.01898 0.05623 -0.10619 0.06562 0.00690 -0.05486
6 -0.00414 0.00445 -0.00599 -0.00068 0.00021 0.00485
7 -0.01233 -0.00831 0.03872 -0.05283 -0.12452 -0.03070
8 0.01524 -0.02588 0.05632 -0.04751 -0.01282 0.01361
9 0.00085 -0.00191 0.00008 0.00180 0.00601 0.00098
10 0.00318 -0.00310 -0.02625 0.03556 0.11364 0.02649
11 -0.00667 -0.01446 0.02246 -0.00464 -0.01465 0.01334
12 0.00034 0.00124 -0.00038 -0.00075 -0.00366 -0.00116
13 -0.02310 -0.03633 0.00249 0.01619 0.01436 0.00646
14 -0.00070 0.04258 -0.08131 0.03840 -0.00985 -0.05330
15 0.00054 0.00051 -0.00007 -0.00076 -0.00049 -0.00038
16 -0.01959 -0.01501 0.01665 -0.00818 -0.13232 -0.04711
17 -0.00727 0.00056 0.00850 -0.00529 -0.03980 0.00025
18 0.00072 -0.00144 -0.00109 0.00068 -0.00137 -0.00071
19 0.01613 0.02988 -0.07026 0.03231 0.09766 0.03520
20 0.03432 -0.05582 0.06935 -0.03953 0.02236 0.02970
21 0.00152 0.00023 0.00093 -0.00100 0.00275 0.00204
22 -0.03294 0.06146 0.02248 -0.02098 0.00614 0.01719
23 -0.06971 0.12684 0.09283 0.03316 0.01258 -0.01367
24 -0.00984 0.02096 -0.01484 -0.02156 0.00687 0.02030
25 0.03863 -0.07473 -0.03717 0.00478 -0.01381 -0.01220
26 0.01479 -0.03002 -0.01494 -0.00374 -0.00699 -0.00185
27 0.03077 -0.05936 -0.02726 0.00368 -0.01173 -0.01079
28 -0.01384 0.02516 0.02506 0.01208 0.00462 -0.00539
29 0.03634 -0.06560 -0.06808 -0.02192 -0.00607 0.01136
30 -0.02258 0.04019 0.04252 0.01493 0.00384 -0.00790
31 0.01214 0.02518 -0.01027 -0.00245 -0.00826 -0.00876
32 0.00279 -0.00971 0.02104 -0.01440 0.01978 0.01829
33 -0.00012 -0.00055 0.00039 0.00086 0.00026 -0.00020
34 0.05778 0.05000 -0.02589 -0.03250 -0.02532 0.00505
35 -0.15503 -0.05697 -0.03832 -0.01098 0.00010 0.01376
36 -0.00138 -0.01029 0.01367 0.01571 0.01348 -0.00135
37 -0.09326 -0.05607 0.00712 0.02093 0.02904 0.00317
38 0.02140 0.01036 0.00346 -0.00356 -0.00615 -0.00244
39 0.03418 0.02063 -0.00316 -0.00759 -0.01172 -0.00131
40 0.04892 0.01534 0.01446 0.00941 0.00170 -0.00388
41 0.10407 0.03885 0.02238 0.01932 0.00719 -0.00824
42 -0.03353 -0.01165 -0.00830 -0.00698 -0.00244 0.00233
43 -0.05138 0.07210 -0.12844 -0.29910 0.11389 -0.34835
44 -0.01162 0.06744 -0.10734 0.04955 -0.09011 0.03847
45 0.01583 0.00850 -0.01952 0.27476 -0.17494 0.27040
46 -0.07456 0.12459 -0.15803 -0.43955 0.10520 -0.03911
47 -0.02963 0.13636 -0.17403 0.03586 -0.20196 0.54191
48 -0.01587 0.00726 -0.00170 -0.21089 0.11771 -0.19164
49 -0.02756 0.14216 -0.17819 -0.32744 -0.06814 0.23315
50 0.01217 -0.06306 0.08111 0.10418 0.02686 -0.02301
51 0.03565 -0.08584 0.08662 0.14266 0.07310 -0.40420
52 -0.00431 0.05833 -0.06389 0.07238 -0.13381 -0.06351
53 -0.00378 -0.04990 0.04503 -0.02003 0.11658 0.06309
54 0.00167 -0.00780 0.01007 0.00069 0.01278 0.00281
55 0.04445 -0.09086 0.15310 -0.03496 0.18343 0.07765
56 0.03077 -0.04243 0.09077 -0.02388 0.15171 0.08013
57 -0.00513 0.00442 0.00237 -0.01000 0.00686 0.00693
58 0.03336 -0.08460 0.22731 -0.19946 0.12143 0.16921
59 -0.00396 0.03591 -0.07298 0.06432 -0.03230 -0.05408
60 0.00005 0.00273 -0.00375 -0.00197 -0.00030 0.00037
49 50 51 52 53 54
P.Frequency 1469.89 1483.92 1577.57 1605.36 1621.31 1655.44
1 0.03298 -0.03850 -0.00521 0.00501 0.02574 0.01052
2 0.00403 -0.01004 -0.01321 0.00718 0.00798 0.00562
3 0.04007 0.00417 -0.00557 0.01694 -0.00683 -0.00298
4 -0.01251 0.12165 -0.01530 -0.01363 -0.03102 0.05963
5 0.03236 0.02619 0.09734 0.02239 0.00975 0.01727
6 0.01784 -0.00178 0.00418 0.00221 0.00088 -0.00163
7 0.01082 -0.08256 -0.01192 -0.01505 0.05850 -0.09552
8 -0.01421 -0.07993 -0.05168 -0.01781 0.00508 -0.03718
9 -0.00270 0.00271 -0.00140 0.00084 -0.00080 0.00545
10 -0.00673 -0.04151 -0.04525 -0.01039 -0.09116 0.08720
11 -0.00650 0.05901 0.08256 0.03093 0.04361 -0.00745
12 -0.00091 0.00144 0.00116 0.00107 0.00335 -0.00186
13 -0.00467 0.13909 -0.00247 0.00064 0.08765 -0.07983
14 0.02986 0.00091 -0.16982 -0.06011 -0.01453 -0.03804
15 0.00084 -0.00175 -0.00143 -0.00197 -0.00097 0.00122
16 0.01934 0.00787 0.02655 -0.01119 -0.08567 0.08948
17 -0.00661 -0.03785 0.08621 0.03219 -0.03277 0.04362
18 -0.00034 -0.00048 0.00035 0.00075 -0.00081 0.00059
19 -0.01835 -0.10497 0.04218 0.04324 0.06774 -0.07455
20 -0.00717 0.04668 -0.06297 -0.02650 -0.01241 0.01033
21 -0.00121 -0.00232 -0.00116 0.00353 -0.00031 -0.00322
22 0.01649 -0.00094 0.01562 -0.12093 0.05921 0.04986
23 -0.00936 0.00220 -0.01740 0.05357 -0.02171 -0.02395
24 0.01238 -0.01669 0.02486 -0.10836 0.05886 0.04232
25 -0.00486 0.00686 -0.00865 0.06034 -0.03433 -0.02268
26 -0.00167 0.00473 -0.00243 0.00953 -0.00744 -0.00199
27 -0.00357 0.00815 -0.00909 0.04985 -0.02891 -0.01788
28 -0.00562 0.00297 -0.00857 0.03455 -0.01635 -0.01551
29 0.00880 -0.01118 0.01798 -0.05278 0.02779 0.02055
30 -0.00699 0.00854 -0.01358 0.04306 -0.02280 -0.01712
31 0.00524 -0.04394 -0.00797 -0.00046 -0.01851 0.00965
32 -0.00867 -0.00982 0.02259 0.00888 0.00281 0.00989
33 -0.00072 0.00099 -0.00026 0.00273 -0.00071 -0.00088
34 -0.02768 0.00683 -0.05515 0.08840 0.09711 0.09701
35 -0.02005 -0.00550 -0.03760 0.03834 0.03682 0.04545
36 0.01252 0.00472 0.02678 -0.03511 -0.04204 -0.03840
37 0.01105 -0.00000 0.02772 -0.04520 -0.05572 -0.04607
38 0.00054 -0.00219 -0.00119 0.00173 0.00375 -0.00086
39 -0.00526 -0.00121 -0.01120 0.01718 0.02148 0.01718
40 0.01012 0.00470 0.02117 -0.02350 -0.02539 -0.02736
41 0.01675 0.01403 0.03192 -0.03144 -0.03657 -0.03319
42 -0.00581 -0.00459 -0.01251 0.01315 0.01530 0.01426
43 -0.19925 0.03096 0.09674 -0.05249 -0.08857 -0.08542
44 -0.46400 0.03206 0.04920 -0.13100 -0.07618 -0.06262
45 -0.25204 -0.00741 -0.00057 -0.10277 -0.00183 -0.00265
46 0.29275 0.04638 0.06823 0.03113 -0.12360 -0.11181
47 0.04493 0.05837 0.00520 -0.02485 -0.13814 -0.10060
48 0.10060 0.00814 0.01254 0.02869 0.00018 -0.00245
49 -0.38561 0.04656 -0.04069 0.03296 -0.18575 -0.14442
50 0.23618 -0.03446 -0.00333 0.01235 0.06649 0.04658
51 -0.49545 -0.03642 0.04747 -0.14578 0.07697 0.04864
52 0.04122 0.23085 0.07928 0.01028 0.10417 -0.07738
53 -0.03220 -0.06618 0.02669 0.02399 -0.05166 0.07390
54 0.00683 -0.01216 0.00520 -0.01952 -0.01584 -0.00381
55 -0.01764 0.15790 -0.08679 -0.02678 0.09827 -0.09083
56 -0.03094 0.03911 0.03097 0.02354 0.07927 -0.05917
57 0.00391 0.00371 0.00190 -0.01976 0.01632 0.00448
58 -0.07750 -0.14050 0.19233 0.06469 0.03025 0.12388
59 0.02663 0.02801 -0.06180 -0.02434 -0.01639 -0.03853
60 0.00695 -0.00195 0.00240 -0.02492 0.00423 0.00069
55 56 57 58 59 60
P.Frequency 3018.18 3067.23 3136.38 3148.76 3174.02 3627.76
1 0.04631 0.00575 0.01289 0.00138 0.00062 -0.00010
2 -0.02390 -0.02002 0.08285 0.00650 0.00088 -0.00037
3 -0.00891 0.08461 0.01888 0.00132 0.00070 -0.00014
4 -0.00015 -0.00031 -0.00076 0.00016 0.00028 -0.00014
5 -0.00017 -0.00015 0.00033 0.00104 -0.00058 -0.00006
6 -0.00012 0.00039 0.00004 0.00008 -0.00007 0.00002
7 0.00131 0.00057 -0.00035 0.00251 0.00029 -0.00018
8 0.00057 0.00047 0.00039 -0.00029 -0.00010 -0.00001
9 -0.00021 -0.00036 -0.00001 -0.00010 0.00002 0.00006
10 0.00061 -0.00013 0.00295 -0.03689 0.00120 0.00132
11 0.00028 -0.00033 0.00607 -0.07401 0.00164 0.00106
12 -0.00001 0.00008 -0.00012 0.00105 -0.00006 -0.00002
13 0.00019 0.00010 0.00038 -0.00262 -0.00179 0.00044
14 -0.00040 -0.00008 -0.00041 0.00282 -0.00295 -0.00295
15 -0.00002 0.00004 0.00002 0.00009 -0.00002 -0.00005
16 0.00075 0.00039 0.00059 -0.00029 -0.04228 0.00035
17 -0.00025 -0.00049 -0.00127 0.00234 0.07164 0.00097
18 -0.00000 0.00009 -0.00002 0.00002 0.00014 0.00001
19 0.00071 0.00013 0.00041 0.00017 0.00272 0.00036
20 -0.00001 -0.00018 0.00012 -0.00005 0.00029 -0.00042
21 -0.00015 0.00008 -0.00012 -0.00005 -0.00006 0.00005
22 0.00155 0.00263 0.00057 0.00020 0.00076 -0.00057
23 -0.00088 -0.00124 -0.00063 -0.00034 0.00002 0.00007
24 0.00191 0.00267 0.00123 0.00030 0.00101 -0.00045
25 -0.00107 -0.00128 -0.00096 -0.00026 -0.00056 0.00026
26 0.00018 -0.00017 0.00068 0.00008 -0.00018 0.00006
27 -0.00083 -0.00112 -0.00025 -0.00021 -0.00051 0.00020
28 -0.00046 -0.00076 -0.00019 0.00001 0.00002 0.00015
29 0.00075 0.00108 0.00037 0.00007 0.00044 -0.00009
30 -0.00070 -0.00096 -0.00045 -0.00002 -0.00034 0.00015
31 -0.00067 -0.00027 -0.00023 -0.00003 -0.00002 -0.02323
32 0.00034 0.00003 -0.00012 -0.00059 0.00046 -0.05557
33 0.00002 -0.00006 -0.00005 -0.00003 0.00002 -0.00005
34 -0.00173 -0.00045 -0.00050 0.00011 -0.00007 0.00069
35 -0.00093 -0.00003 -0.00023 -0.00041 0.00018 0.00068
36 0.00063 0.00005 0.00022 -0.00023 0.00002 -0.00032
37 0.00034 0.00013 0.00025 -0.00025 0.00002 -0.00033
38 -0.00011 0.00021 0.00014 0.00015 -0.00002 -0.00009
39 -0.00017 -0.00021 -0.00005 0.00015 0.00001 0.00014
40 0.00059 0.00012 0.00012 0.00035 0.00001 -0.00022
41 0.00073 0.00007 0.00019 -0.00055 -0.00001 -0.00031
42 -0.00024 0.00009 -0.00009 0.00009 -0.00001 0.00011
43 -0.25197 -0.28739 0.07813 0.00485 -0.00356 -0.00023
44 0.38733 0.43355 -0.10051 -0.00453 0.00506 0.00137
45 -0.43982 -0.45742 0.13457 0.00713 -0.00536 -0.00124
46 -0.20264 0.20332 0.07671 0.00446 -0.00028 -0.00009
47 0.20511 -0.22300 -0.06659 -0.00266 -0.00043 0.00135
48 0.59909 -0.57385 -0.22080 -0.01075 -0.00081 0.00241
49 -0.10647 0.01082 -0.29021 -0.02533 -0.00490 0.00107
50 -0.30897 0.02860 -0.83575 -0.07286 -0.01442 0.00193
51 -0.05160 0.01899 -0.14541 -0.01245 -0.00256 0.00032
52 -0.00425 0.00077 -0.03524 0.42012 -0.01152 -0.00617
53 -0.00952 0.00130 -0.07017 0.85216 -0.02283 -0.00619
54 -0.00128 -0.00037 0.00163 -0.01320 0.00041 0.00035
55 -0.00546 -0.00296 -0.00667 0.01074 0.48142 0.00056
56 0.00851 0.00513 0.01371 -0.02160 -0.82266 -0.00022
57 0.00099 -0.00041 0.00082 -0.00008 -0.00038 -0.00000
58 0.00140 0.00039 0.00053 0.00731 0.00160 0.34979
59 -0.00298 0.00037 0.00245 0.00737 -0.00175 0.90112
60 -0.00021 -0.00019 0.00087 0.00013 -0.00019 0.00121
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.058 0.040 0.027
2 -0.000 || 0.069 0.046 -0.088
3 0.000 || 0.025 -0.060 0.199
4 0.000 || -0.081 -0.016 0.082
5 0.000 || 0.044 -0.024 0.065
6 0.000 || 0.432 -0.012 0.024
7 32.153 || -0.024 -0.017 0.019
8 53.752 || 0.026 0.130 0.241
9 73.602 || 0.041 0.070 -0.239
10 151.595 || 0.006 -0.052 0.011
11 173.032 || -0.300 -0.060 -0.168
12 177.149 || -0.355 -0.222 0.157
13 197.079 || -0.391 0.144 0.022
14 235.002 || -0.247 -0.124 -0.003
15 310.751 || 0.499 0.068 -0.051
16 318.522 || 0.123 0.123 0.019
17 347.992 || 0.067 0.396 -0.199
18 387.882 || -0.073 -0.181 0.483
19 396.798 || 0.407 0.548 -0.132
20 403.036 || -0.085 0.117 1.371
21 432.520 || 0.235 -0.211 0.168
22 468.043 || -0.540 0.137 -0.076
23 538.198 || -0.232 -0.051 0.397
24 545.803 || -0.001 -0.082 0.363
25 607.677 || 0.261 -0.007 0.116
26 671.389 || 0.210 0.071 -0.167
27 717.480 || 0.201 0.987 -0.039
28 731.098 || 0.153 -0.293 0.095
29 749.521 || -0.150 -0.085 -0.606
30 771.061 || -0.112 -0.065 -0.022
31 791.064 || -0.802 -0.088 -0.054
32 835.906 || -0.175 -0.194 -0.567
33 867.035 || -0.513 -0.205 0.136
34 880.325 || 0.070 -1.360 0.166
35 980.493 || -0.684 -0.044 0.053
36 996.677 || 0.187 0.268 -0.812
37 1034.061 || -0.535 0.219 0.194
38 1072.025 || 0.008 0.361 -0.045
39 1173.390 || 1.155 -0.534 0.063
40 1189.878 || 0.646 -0.364 0.127
41 1210.687 || 1.411 0.486 -0.419
42 1292.526 || -1.365 0.421 -0.142
43 1332.442 || -0.075 -2.958 -0.116
44 1346.619 || 1.132 0.759 0.022
45 1359.773 || -0.153 0.710 0.110
46 1367.043 || -2.351 0.320 -0.261
47 1420.661 || 0.331 -0.595 0.216
48 1448.952 || 1.035 0.181 -0.084
49 1469.893 || -0.465 -0.456 0.156
50 1483.917 || 1.705 0.126 -0.201
51 1577.573 || 0.119 -0.257 0.448
52 1605.359 || -0.079 0.770 -1.552
53 1621.308 || 1.801 0.033 0.201
54 1655.444 || -0.129 0.146 0.039
55 3018.185 || -0.354 0.241 -0.467
56 3067.229 || -0.446 0.027 -0.036
57 3136.375 || -0.061 0.172 -0.150
58 3148.763 || -0.320 0.119 -0.008
59 3174.020 || 0.129 0.285 0.148
60 3627.755 || 0.884 0.593 0.233
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000247 0.006 0.241 0.070
2 -0.000 || 0.000632 0.015 0.616 0.179
3 0.000 || 0.001906 0.044 1.858 0.540
4 0.000 || 0.000592 0.014 0.577 0.168
5 0.000 || 0.000290 0.007 0.283 0.082
6 0.000 || 0.008120 0.187 7.916 2.300
7 32.153 || 0.000054 0.001 0.053 0.015
8 53.752 || 0.003280 0.076 3.197 0.929
9 73.602 || 0.002760 0.064 2.691 0.782
10 151.595 || 0.000124 0.003 0.121 0.035
11 173.032 || 0.005280 0.122 5.148 1.496
12 177.149 || 0.008663 0.200 8.445 2.454
13 197.079 || 0.007535 0.174 7.345 2.134
14 235.002 || 0.003300 0.076 3.217 0.935
15 310.751 || 0.011110 0.256 10.831 3.147
16 318.522 || 0.001326 0.031 1.292 0.375
17 347.992 || 0.008698 0.201 8.479 2.464
18 387.882 || 0.011766 0.271 11.470 3.333
19 396.798 || 0.020940 0.483 20.414 5.931
20 403.036 || 0.082411 1.901 80.338 23.342
21 432.520 || 0.005565 0.128 5.425 1.576
22 468.043 || 0.013703 0.316 13.358 3.881
23 538.198 || 0.009279 0.214 9.045 2.628
24 545.803 || 0.006009 0.139 5.857 1.702
25 607.677 || 0.003543 0.082 3.454 1.004
26 671.389 || 0.003338 0.077 3.254 0.945
27 717.480 || 0.044029 1.016 42.921 12.471
28 731.098 || 0.005137 0.119 5.008 1.455
29 749.521 || 0.017205 0.397 16.772 4.873
30 771.061 || 0.000746 0.017 0.727 0.211
31 791.064 || 0.028321 0.653 27.609 8.022
32 835.906 || 0.016893 0.390 16.468 4.785
33 867.035 || 0.014050 0.324 13.697 3.980
34 880.325 || 0.081533 1.881 79.482 23.094
35 980.493 || 0.020477 0.472 19.962 5.800
36 996.677 || 0.033196 0.766 32.361 9.402
37 1034.061 || 0.016118 0.372 15.712 4.565
38 1072.025 || 0.005727 0.132 5.583 1.622
39 1173.390 || 0.070345 1.623 68.576 19.925
40 1189.878 || 0.024514 0.566 23.898 6.943
41 1210.687 || 0.104122 2.402 101.504 29.492
42 1292.526 || 0.089320 2.061 87.074 25.299
43 1332.442 || 0.380182 8.771 370.620 107.684
44 1346.619 || 0.080517 1.858 78.492 22.806
45 1359.773 || 0.023367 0.539 22.779 6.618
46 1367.043 || 0.246977 5.698 240.765 69.954
47 1420.661 || 0.022146 0.511 21.589 6.273
48 1448.952 || 0.048200 1.112 46.988 13.652
49 1469.893 || 0.019463 0.449 18.974 5.513
50 1483.917 || 0.128452 2.963 125.221 36.383
51 1577.573 || 0.012166 0.281 11.860 3.446
52 1605.359 || 0.130295 3.006 127.018 36.905
53 1621.308 || 0.142403 3.285 138.821 40.335
54 1655.444 || 0.001723 0.040 1.679 0.488
55 3018.185 || 0.017409 0.402 16.971 4.931
56 3067.229 || 0.008721 0.201 8.501 2.470
57 3136.375 || 0.002412 0.056 2.351 0.683
58 3148.763 || 0.005065 0.117 4.938 1.435
59 3174.020 || 0.005196 0.120 5.065 1.472
60 3627.755 || 0.051429 1.187 50.135 14.567
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 819.8s wall: 839.3s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
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 6.000 2.096
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 7.000 2.126
9 8.000 1.576
10 8.000 1.576
11 8.000 1.576
12 7.000 2.126
13 8.000 1.576
14 8.000 1.576
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
20 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.34112069 -0.14169820 0.11026185 2.096
2 -1.49284098 -0.04375508 -0.02728242 1.635
3 -0.07511717 2.22831903 0.01585145 1.635
4 2.56878290 2.33419315 -0.06404455 1.635
5 3.97456646 0.09447693 -0.09955995 1.635
6 2.68479572 -2.22020446 -0.10003402 1.635
7 0.04542856 -2.23552051 -0.12770709 1.635
8 -1.07220723 -4.81299400 -0.27867850 2.126
9 -2.85218123 -5.15122230 -1.76312830 1.576
10 -0.07653543 -6.46945986 1.04217030 1.576
11 6.54768730 0.02644035 -0.13425141 1.576
12 -1.33153595 4.74110166 0.13866017 2.126
13 -3.51328895 4.85495959 0.98147908 1.576
14 -0.08849226 6.59112196 -0.59439530 1.576
15 -5.20363660 1.12879643 -1.29526147 1.172
16 -4.99627793 0.52575440 1.96963908 1.172
17 -5.03738528 -2.06080008 -0.23191224 1.172
18 3.46863030 4.19418935 -0.09662793 1.172
19 3.72846539 -3.99980291 -0.09744141 1.172
20 7.18659962 1.76376820 -0.13111770 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 72, 0 ) 0
2 ( 22, 0 ) 0
3 ( 21, 0 ) 0
4 ( 38, 0 ) 0
5 ( 30, 0 ) 0
6 ( 38, 0 ) 0
7 ( 19, 0 ) 0
8 ( 54, 0 ) 0
9 ( 58, 0 ) 0
10 ( 63, 0 ) 0
11 ( 70, 0 ) 0
12 ( 55, 0 ) 0
13 ( 53, 0 ) 0
14 ( 62, 0 ) 0
15 ( 33, 0 ) 0
16 ( 32, 0 ) 0
17 ( 21, 0 ) 0
18 ( 58, 0 ) 0
19 ( 62, 0 ) 0
20 ( 66, 0 ) 0
number of -cosmo- surface points = 927
molecular surface = 200.687 angstrom**2
molecular volume = 114.826 angstrom**3
G(cav/disp) = 1.863 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 102
Alpha electrons : 51
Beta electrons : 51
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: 222
number of shells: 96
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 13.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 956
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]:osmiles machinejob:constance
Time after variat. SCF: 1201.2
Time prior to 1st pass: 1201.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.20 62204764
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -754.9837303372 -1.64D+03 2.46D-07 3.36D-10 1202.1
d= 0,ls=0.0,diis 2 -754.9837303367 5.22D-10 2.06D-07 5.16D-09 1203.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.20 62201020
Stack Space remaining (MW): 62.26 62257452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -755.0051968921 -2.15D-02 2.14D-03 1.32D-02 1205.9
d= 0,ls=0.0,diis 2 -755.0070651134 -1.87D-03 6.05D-04 2.14D-02 1208.7
d= 0,ls=0.0,diis 3 -755.0092378349 -2.17D-03 1.85D-04 3.28D-03 1211.5
d= 0,ls=0.0,diis 4 -755.0094697738 -2.32D-04 9.77D-05 7.04D-04 1214.3
d= 0,ls=0.0,diis 5 -755.0095339740 -6.42D-05 4.81D-05 1.14D-04 1217.2
d= 0,ls=0.0,diis 6 -755.0095372400 -3.27D-06 2.73D-05 9.07D-05 1220.0
d= 0,ls=0.0,diis 7 -755.0095462025 -8.96D-06 6.32D-06 3.13D-06 1222.8
d= 0,ls=0.0,diis 8 -755.0095465164 -3.14D-07 2.35D-06 4.49D-07 1225.6
Total DFT energy = -755.009546516439
One electron energy = -2791.094853544020
Coulomb energy = 1245.550822866055
Exchange-Corr. energy = -95.880047957174
Nuclear repulsion energy = 887.252988324320
Numeric. integr. density = 102.000015960207
Total iterative time = 24.4s
COSMO solvation results
-----------------------
gas phase energy = -754.9837303367
sol phase energy = -755.0095465164
(electrostatic) solvation energy = 0.0258161797 ( 16.20 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 14 Occ=2.000000D+00 E=-9.902626D+00
MO Center= -2.3D+00, -7.5D-02, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992557 1 C s
Vector 15 Occ=2.000000D+00 E=-1.141180D+00
MO Center= -6.7D-01, -2.8D+00, -1.7D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.350174 8 N s 111 0.238393 8 N s
122 0.233411 9 O s 137 0.234017 10 O s
126 0.196856 9 O s 141 0.192875 10 O s
106 -0.163007 8 N s
Vector 16 Occ=2.000000D+00 E=-1.136587D+00
MO Center= -8.3D-01, 2.8D+00, 9.1D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.350331 12 N s 171 0.235186 12 N s
182 0.235240 13 O s 197 0.231744 14 O s
186 0.198509 13 O s 201 0.190967 14 O s
166 -0.162782 12 N s
Vector 17 Occ=2.000000D+00 E=-9.810153D-01
MO Center= 3.0D+00, 2.1D-02, -7.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.460281 11 O s 152 0.427749 11 O s
151 -0.196740 11 O s 62 0.159550 5 C s
Vector 18 Occ=2.000000D+00 E=-9.800953D-01
MO Center= -5.3D-01, -2.7D+00, -1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.309648 9 O s 137 -0.308795 10 O s
126 0.297162 9 O s 141 -0.295206 10 O s
108 -0.211258 8 N px 110 -0.211888 8 N pz
Vector 19 Occ=2.000000D+00 E=-9.744827D-01
MO Center= -8.4D-01, 2.8D+00, 8.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.313900 13 O s 197 -0.314848 14 O s
201 -0.313648 14 O s 186 0.310947 13 O s
168 -0.266175 12 N px
Vector 20 Occ=2.000000D+00 E=-8.223397D-01
MO Center= 2.0D-01, -4.1D-02, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.210380 7 C s 32 0.202199 3 C s
17 0.198839 2 C s
Vector 21 Occ=2.000000D+00 E=-7.575417D-01
MO Center= -1.9D-02, 2.7D-02, -3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.227455 3 C s 92 -0.218331 7 C s
109 -0.176160 8 N py 169 -0.175386 12 N py
Vector 22 Occ=2.000000D+00 E=-7.233643D-01
MO Center= 5.3D-01, -4.6D-02, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.221330 5 C s 17 -0.183248 2 C s
77 0.172049 6 C s 47 0.160986 4 C s
66 0.154515 5 C s
Vector 23 Occ=2.000000D+00 E=-6.802693D-01
MO Center= -8.1D-01, -3.1D-02, -8.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.197673 1 C s 6 0.194864 1 C s
111 -0.178351 8 N s 171 -0.178137 12 N s
17 0.170686 2 C s 109 -0.163073 8 N py
169 0.160682 12 N py 94 0.153464 7 C py
34 -0.151371 3 C py
Vector 24 Occ=2.000000D+00 E=-6.399304D-01
MO Center= 8.2D-01, 2.3D-01, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.245535 4 C s 51 0.224684 4 C s
77 -0.224711 6 C s 64 0.200670 5 C py
81 -0.198397 6 C s 171 -0.187875 12 N s
111 0.155264 8 N s 33 0.153801 3 C px
186 0.151900 13 O s
Vector 25 Occ=2.000000D+00 E=-6.158348D-01
MO Center= -6.6D-01, -1.4D-01, -5.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.262929 1 C s 2 0.241730 1 C s
18 -0.197695 2 C px 94 -0.162350 7 C py
Vector 26 Occ=2.000000D+00 E=-5.601161D-01
MO Center= 9.5D-01, -5.0D-01, -9.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.234170 11 O px 126 0.196882 9 O s
93 0.173746 7 C px 62 -0.171766 5 C s
111 -0.168088 8 N s 154 0.157109 11 O py
Vector 27 Occ=2.000000D+00 E=-5.410880D-01
MO Center= -4.1D-01, 5.7D-01, 1.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.281782 12 N s 201 -0.272760 14 O s
186 -0.255281 13 O s 141 0.205069 10 O s
167 0.189126 12 N s 111 -0.183182 8 N s
19 -0.177598 2 C py 197 -0.162315 14 O s
183 0.160089 13 O px 182 -0.151070 13 O s
Vector 28 Occ=2.000000D+00 E=-5.190863D-01
MO Center= 1.6D-01, -6.1D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.254936 10 O s 109 0.215727 8 N py
126 0.214113 9 O s 186 0.205793 13 O s
153 -0.181390 11 O px 111 -0.179709 8 N s
63 0.156576 5 C px
Vector 29 Occ=2.000000D+00 E=-4.986299D-01
MO Center= -3.5D-01, -3.9D-01, -7.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.249085 8 N px 110 -0.209075 8 N pz
170 -0.201925 12 N pz 125 -0.177128 9 O pz
138 0.158145 10 O px 168 -0.154590 12 N px
Vector 30 Occ=2.000000D+00 E=-4.879441D-01
MO Center= -4.4D-01, 5.0D-01, -4.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.314766 12 N pz 110 -0.240569 8 N pz
200 0.196768 14 O pz 108 0.166964 8 N px
169 0.164114 12 N py 174 0.162115 12 N pz
Vector 31 Occ=2.000000D+00 E=-4.793110D-01
MO Center= -4.0D-02, 2.1D+00, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.311322 14 O s 170 0.279691 12 N pz
199 0.215403 14 O py 169 -0.203516 12 N py
198 0.187758 14 O px 48 0.178029 4 C px
33 -0.174099 3 C px 186 -0.156699 13 O s
183 0.155322 13 O px 197 0.154131 14 O s
Vector 32 Occ=2.000000D+00 E=-4.761210D-01
MO Center= -6.8D-01, -1.7D+00, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.318950 9 O s 110 0.277545 8 N pz
123 -0.263393 9 O px 141 -0.241143 10 O s
139 0.238801 10 O py 108 0.169830 8 N px
122 0.156874 9 O s
Vector 33 Occ=2.000000D+00 E=-4.683465D-01
MO Center= -1.9D-01, -6.0D-01, 9.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.235117 8 N py 141 0.234690 10 O s
186 -0.197158 13 O s 140 0.191526 10 O pz
183 0.183812 13 O px 168 -0.180834 12 N px
Vector 34 Occ=2.000000D+00 E=-4.556766D-01
MO Center= 3.0D-01, 1.1D+00, 5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -0.249835 12 N px 49 0.235160 4 C py
183 0.187948 13 O px 186 -0.182870 13 O s
51 0.162553 4 C s 63 0.155040 5 C px
185 -0.154798 13 O pz
Vector 35 Occ=2.000000D+00 E=-4.410622D-01
MO Center= 3.6D-01, 1.4D-01, -4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.214822 2 C s 79 -0.215450 6 C py
81 0.184554 6 C s 48 0.181804 4 C px
219 0.161252 19 H s 3 0.155707 1 C px
Vector 36 Occ=2.000000D+00 E=-4.270515D-01
MO Center= 5.0D-01, -7.3D-01, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.277880 6 C px 93 -0.237935 7 C px
153 0.235274 11 O px 63 -0.186958 5 C px
3 0.157829 1 C px 108 0.157173 8 N px
64 -0.154016 5 C py
Vector 37 Occ=2.000000D+00 E=-3.875173D-01
MO Center= -2.0D-01, 4.0D-02, 3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257936 1 C pz 20 0.206505 2 C pz
65 0.200435 5 C pz 155 0.180805 11 O pz
95 0.153359 7 C pz
Vector 38 Occ=2.000000D+00 E=-3.751116D-01
MO Center= 6.1D-01, -2.0D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.229737 1 C py 79 0.227919 6 C py
154 -0.199549 11 O py 49 0.181488 4 C py
36 -0.170035 3 C s 64 -0.159645 5 C py
215 -0.153308 17 H s 219 -0.153036 19 H s
Vector 39 Occ=2.000000D+00 E=-3.661046D-01
MO Center= 3.8D-01, 8.9D-02, 2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -0.307090 11 O pz 5 0.291266 1 C pz
65 -0.263702 5 C pz 159 -0.206298 11 O pz
213 0.152404 16 H s 9 0.150402 1 C pz
Vector 40 Occ=2.000000D+00 E=-3.532114D-01
MO Center= -6.1D-01, -2.6D-03, 4.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.342766 2 C px 3 0.318987 1 C px
78 -0.216111 6 C px 93 0.195508 7 C px
7 0.187293 1 C px
Vector 41 Occ=2.000000D+00 E=-3.423037D-01
MO Center= -9.6D-01, -6.8D-02, -9.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.311380 1 C py 215 -0.202279 17 H s
33 0.195539 3 C px 216 -0.172981 17 H s
19 -0.167850 2 C py 8 0.154323 1 C py
48 -0.150737 4 C px
Vector 42 Occ=2.000000D+00 E=-3.326765D-01
MO Center= 2.5D+00, 2.5D-02, -5.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.393698 11 O py 158 0.251176 11 O py
153 -0.228016 11 O px 64 -0.218595 5 C py
156 -0.211388 11 O s 51 -0.207203 4 C s
49 0.192036 4 C py 79 0.186743 6 C py
157 -0.175399 11 O px 48 -0.151958 4 C px
Vector 43 Occ=2.000000D+00 E=-3.078906D-01
MO Center= 5.7D-01, -1.4D-01, 3.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349219 11 O pz 159 0.252426 11 O pz
95 -0.235086 7 C pz 35 -0.202384 3 C pz
5 0.184854 1 C pz 20 -0.179597 2 C pz
99 -0.156842 7 C pz
Vector 44 Occ=2.000000D+00 E=-2.901978D-01
MO Center= -8.2D-01, -2.1D+00, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.316230 9 O pz 140 0.315040 10 O pz
123 0.296190 9 O px 138 -0.270376 10 O px
129 -0.224139 9 O pz 144 0.223714 10 O pz
127 0.200928 9 O px 142 -0.183291 10 O px
200 -0.150012 14 O pz
Vector 45 Occ=2.000000D+00 E=-2.859958D-01
MO Center= -9.0D-01, 2.1D+00, 8.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.402553 13 O pz 200 -0.393073 14 O pz
189 0.283573 13 O pz 204 -0.278064 14 O pz
183 0.183987 13 O px 138 0.164106 10 O px
Vector 46 Occ=2.000000D+00 E=-2.795408D-01
MO Center= -1.1D-01, -4.4D-01, 7.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.292172 10 O py 198 0.261423 14 O px
138 0.222617 10 O px 143 0.205833 10 O py
202 0.179467 14 O px 199 -0.177709 14 O py
35 -0.170733 3 C pz 123 0.160394 9 O px
142 0.156467 10 O px 36 -0.154087 3 C s
Vector 47 Occ=2.000000D+00 E=-2.726064D-01
MO Center= -7.5D-01, -4.2D-01, -2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.399326 9 O py 128 0.279728 9 O py
184 -0.279921 13 O py 188 -0.196297 13 O py
35 0.190559 3 C pz 50 0.152803 4 C pz
Vector 48 Occ=2.000000D+00 E=-2.646933D-01
MO Center= -5.9D-01, 5.0D-01, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.304856 14 O py 139 0.251193 10 O py
124 0.244959 9 O py 198 -0.235714 14 O px
184 0.220008 13 O py 203 0.220236 14 O py
143 0.183905 10 O py 34 0.182834 3 C py
128 0.178835 9 O py 94 0.165342 7 C py
Vector 49 Occ=2.000000D+00 E=-2.491295D-01
MO Center= -9.6D-01, 9.6D-01, 4.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.422189 13 O py 198 0.306056 14 O px
188 0.290342 13 O py 124 0.259407 9 O py
202 0.214374 14 O px 128 0.179391 9 O py
138 -0.151642 10 O px
Vector 50 Occ=2.000000D+00 E=-2.436500D-01
MO Center= -1.1D-01, -3.8D-01, -2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.223616 6 C pz 124 -0.222570 9 O py
95 -0.220899 7 C pz 184 0.211936 13 O py
35 0.206596 3 C pz 139 0.186574 10 O py
50 0.185032 4 C pz 140 0.175879 10 O pz
138 0.167473 10 O px 198 0.159998 14 O px
Vector 51 Occ=2.000000D+00 E=-2.129802D-01
MO Center= 1.3D+00, 4.8D-02, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.364962 11 O pz 159 0.289966 11 O pz
20 0.287774 2 C pz 65 -0.245369 5 C pz
50 -0.234455 4 C pz 80 -0.212172 6 C pz
24 0.205081 2 C pz 54 -0.178147 4 C pz
84 -0.161011 6 C pz
Vector 52 Occ=0.000000D+00 E=-1.278187D-01
MO Center= -2.5D-01, -1.8D-01, -4.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.283793 12 N pz 110 -0.248697 8 N pz
185 -0.225493 13 O pz 80 0.222978 6 C pz
108 0.220722 8 N px 50 -0.216451 4 C pz
54 -0.212065 4 C pz 174 0.212078 12 N pz
200 -0.210255 14 O pz 84 0.208894 6 C pz
Vector 53 Occ=0.000000D+00 E=-1.237767D-01
MO Center= -7.4D-01, -8.5D-02, -3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.314578 12 N pz 110 0.265063 8 N pz
174 0.247536 12 N pz 185 -0.243197 13 O pz
200 -0.242328 14 O pz 108 -0.229982 8 N px
114 0.222719 8 N pz 20 -0.217704 2 C pz
189 -0.207959 13 O pz 204 -0.208322 14 O pz
Vector 54 Occ=0.000000D+00 E=-4.429114D-02
MO Center= 3.5D-01, -1.9D-01, -5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.424446 7 C pz 95 0.395461 7 C pz
54 0.359681 4 C pz 50 0.295162 4 C pz
84 -0.285927 6 C pz 39 -0.271059 3 C pz
35 -0.250722 3 C pz 80 -0.229565 6 C pz
170 0.179824 12 N pz 112 0.166881 8 N px
Vector 55 Occ=0.000000D+00 E=-3.770181D-02
MO Center= 5.3D-01, 3.4D-01, -6.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.393407 5 C pz 69 0.394474 5 C pz
24 0.351411 2 C pz 20 0.330061 2 C pz
39 -0.323554 3 C pz 35 -0.304969 3 C pz
84 -0.260993 6 C pz 214 -0.219586 16 H s
170 0.216244 12 N pz 80 -0.203406 6 C pz
Vector 56 Occ=0.000000D+00 E= 4.108774D-02
MO Center= 1.2D-01, -6.9D-02, -2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.924928 8 N s 171 0.863056 12 N s
96 -0.663900 7 C s 36 -0.563368 3 C s
6 0.557858 1 C s 220 0.509305 19 H s
66 -0.479235 5 C s 218 0.476692 18 H s
98 0.310788 7 C py 38 -0.276745 3 C py
Vector 57 Occ=0.000000D+00 E= 6.423497D-02
MO Center= 3.1D+00, 9.4D-01, -6.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.152120 20 H s 156 -0.977754 11 O s
53 -0.617419 4 C py 218 0.524088 18 H s
67 0.414306 5 C px 158 -0.379446 11 O py
111 -0.324230 8 N s 66 -0.297137 5 C s
68 -0.273595 5 C py 154 -0.268824 11 O py
Vector 58 Occ=0.000000D+00 E= 8.479614D-02
MO Center= 5.5D-01, 1.2D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.609610 16 H s 69 0.462176 5 C pz
54 -0.433513 4 C pz 84 -0.424523 6 C pz
65 0.367181 5 C pz 9 -0.345525 1 C pz
39 0.343081 3 C pz 99 0.315253 7 C pz
50 -0.286961 4 C pz 80 -0.284804 6 C pz
Vector 59 Occ=0.000000D+00 E= 9.874262D-02
MO Center= -2.3D-01, 4.0D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.931606 15 H s 6 0.891800 1 C s
171 -0.867444 12 N s 111 0.664639 8 N s
218 -0.622555 18 H s 220 0.524162 19 H s
8 0.410020 1 C py 156 -0.396422 11 O s
214 -0.381276 16 H s 83 0.351483 6 C py
Vector 60 Occ=0.000000D+00 E= 1.079430D-01
MO Center= -8.7D-01, -4.0D-01, 2.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.583308 1 C s 220 -0.984952 19 H s
212 -0.835926 15 H s 214 -0.839618 16 H s
216 -0.733820 17 H s 38 -0.600425 3 C py
83 -0.582759 6 C py 111 -0.522867 8 N s
82 0.422843 6 C px 171 0.423103 12 N s
Vector 61 Occ=0.000000D+00 E= 1.196283D-01
MO Center= 3.0D-01, -5.7D-02, 6.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.994483 1 C s 218 0.989034 18 H s
111 -0.886614 8 N s 220 0.889644 19 H s
212 -0.675122 15 H s 214 -0.663819 16 H s
53 -0.556519 4 C py 52 -0.496337 4 C px
37 -0.485613 3 C px 83 0.472514 6 C py
Vector 62 Occ=0.000000D+00 E= 1.464778D-01
MO Center= -1.7D+00, -3.3D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.592079 17 H s 8 0.957818 1 C py
171 0.902030 12 N s 96 0.844658 7 C s
6 -0.743248 1 C s 36 -0.682290 3 C s
212 -0.510884 15 H s 220 -0.439813 19 H s
82 0.374241 6 C px 51 0.370626 4 C s
Vector 63 Occ=0.000000D+00 E= 1.589849D-01
MO Center= -2.0D+00, 3.0D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.471468 16 H s 9 -1.242485 1 C pz
212 -1.136932 15 H s 24 0.452875 2 C pz
5 -0.412473 1 C pz 111 -0.396446 8 N s
216 -0.272514 17 H s 220 0.264927 19 H s
21 0.254185 2 C s 99 -0.215699 7 C pz
Vector 64 Occ=0.000000D+00 E= 1.646515D-01
MO Center= 8.1D-01, -4.7D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.272327 19 H s 111 -1.099996 8 N s
51 1.072397 4 C s 218 -1.015245 18 H s
81 -0.974646 6 C s 83 0.895913 6 C py
96 0.796003 7 C s 36 -0.669206 3 C s
171 0.649839 12 N s 98 -0.544793 7 C py
Vector 65 Occ=0.000000D+00 E= 1.802138D-01
MO Center= -4.6D-01, -9.1D-02, 2.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.955440 2 C s 66 1.436484 5 C s
7 -1.098095 1 C px 81 -0.793569 6 C s
36 -0.749146 3 C s 96 -0.719812 7 C s
6 -0.703268 1 C s 82 -0.636507 6 C px
171 0.597291 12 N s 22 -0.555062 2 C px
Vector 66 Occ=0.000000D+00 E= 1.876952D-01
MO Center= 8.6D-01, 9.4D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.512298 2 C px 6 1.207065 1 C s
67 1.015184 5 C px 218 0.986129 18 H s
7 0.963357 1 C px 38 0.882316 3 C py
98 -0.760255 7 C py 173 0.757624 12 N py
53 -0.643087 4 C py 201 -0.585690 14 O s
Vector 67 Occ=0.000000D+00 E= 2.024940D-01
MO Center= -4.9D-01, -1.6D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.112035 8 N py 6 -0.932844 1 C s
98 0.925353 7 C py 141 0.724971 10 O s
51 -0.697757 4 C s 82 0.673980 6 C px
126 0.652697 9 O s 97 0.628547 7 C px
22 -0.614507 2 C px 111 -0.610237 8 N s
Vector 68 Occ=0.000000D+00 E= 2.122221D-01
MO Center= -8.1D-01, 1.6D+00, 4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.878952 12 N s 173 0.822185 12 N py
186 -0.823874 13 O s 36 0.798146 3 C s
66 -0.723776 5 C s 51 0.644721 4 C s
37 -0.628602 3 C px 81 0.593221 6 C s
187 -0.580197 13 O px 172 -0.568608 12 N px
Vector 69 Occ=0.000000D+00 E= 2.493859D-01
MO Center= 5.3D-02, -6.7D-02, -2.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.628126 3 C s 52 1.102707 4 C px
66 -0.975445 5 C s 81 0.942718 6 C s
51 -0.933275 4 C s 37 0.921720 3 C px
83 0.867498 6 C py 22 -0.831888 2 C px
38 -0.833395 3 C py 6 -0.772170 1 C s
Vector 70 Occ=0.000000D+00 E= 2.542825D-01
MO Center= 6.4D-01, -2.3D-01, -2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.886241 7 C s 66 -1.667301 5 C s
82 1.464007 6 C px 22 -1.434885 2 C px
6 -1.273614 1 C s 7 -1.116687 1 C px
97 1.092580 7 C px 67 1.011936 5 C px
83 0.974157 6 C py 53 -0.925542 4 C py
Vector 71 Occ=0.000000D+00 E= 2.677527D-01
MO Center= 2.0D-01, 7.3D-01, -1.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.619174 7 C s 66 1.539772 5 C s
82 -1.033211 6 C px 201 0.748652 14 O s
172 -0.706633 12 N px 23 -0.699210 2 C py
38 -0.665681 3 C py 156 -0.651636 11 O s
186 -0.632707 13 O s 173 -0.605096 12 N py
Vector 72 Occ=0.000000D+00 E= 2.784918D-01
MO Center= -2.5D-01, -9.8D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.095789 3 C s 52 1.212332 4 C px
66 -1.105897 5 C s 23 -0.908803 2 C py
114 0.844407 8 N pz 126 0.821070 9 O s
96 -0.809639 7 C s 112 0.742315 8 N px
141 -0.744469 10 O s 216 0.647168 17 H s
Vector 73 Occ=0.000000D+00 E= 3.526228D-01
MO Center= 6.9D-01, -3.9D-01, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.786403 6 C s 97 -1.818190 7 C px
68 1.531197 5 C py 23 1.514908 2 C py
51 -1.513751 4 C s 36 -1.274253 3 C s
37 0.931257 3 C px 83 0.855071 6 C py
113 -0.719966 8 N py 141 -0.665627 10 O s
Vector 74 Occ=0.000000D+00 E= 3.829420D-01
MO Center= 1.1D-03, 1.1D-01, -3.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.073286 4 C s 37 -2.846106 3 C px
81 2.784024 6 C s 67 2.756736 5 C px
96 -2.638641 7 C s 66 -2.417745 5 C s
22 2.307340 2 C px 36 -2.302974 3 C s
83 2.100714 6 C py 52 -2.028670 4 C px
Vector 75 Occ=0.000000D+00 E= 3.909549D-01
MO Center= -9.6D-02, 1.7D-01, -1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.947527 2 C s 22 3.191413 2 C px
98 -2.803959 7 C py 38 2.719101 3 C py
66 -2.523601 5 C s 83 1.493803 6 C py
6 1.429312 1 C s 36 -1.348743 3 C s
53 -1.161802 4 C py 172 -1.134549 12 N px
Vector 76 Occ=0.000000D+00 E= 4.045573D-01
MO Center= 6.2D-01, -3.7D-02, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.294192 2 C py 97 -3.004094 7 C px
82 -2.829702 6 C px 52 2.510973 4 C px
68 -2.456825 5 C py 37 2.303162 3 C px
38 2.042741 3 C py 53 -1.972067 4 C py
81 1.079747 6 C s 83 -0.988979 6 C py
Vector 77 Occ=0.000000D+00 E= 4.503314D-01
MO Center= -7.2D-01, 5.5D-03, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.191976 7 C s 36 -1.039484 3 C s
38 -0.859359 3 C py 173 -0.849848 12 N py
37 0.828747 3 C px 113 -0.778340 8 N py
97 -0.720068 7 C px 98 -0.691844 7 C py
23 0.601849 2 C py 8 -0.577098 1 C py
Vector 78 Occ=0.000000D+00 E= 4.543540D-01
MO Center= 7.0D-03, -1.6D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.749003 3 C py 96 -0.740046 7 C s
36 0.655296 3 C s 98 0.610773 7 C py
113 0.567981 8 N py 173 0.490798 12 N py
172 -0.376019 12 N px 20 -0.372261 2 C pz
95 -0.371085 7 C pz 50 -0.344678 4 C pz
Vector 79 Occ=0.000000D+00 E= 4.638707D-01
MO Center= 2.4D-01, 1.7D-01, 2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.966183 2 C s 36 0.833946 3 C s
96 0.822102 7 C s 66 0.707738 5 C s
67 -0.653952 5 C px 98 -0.656976 7 C py
173 0.609484 12 N py 22 0.545261 2 C px
113 -0.497768 8 N py 38 0.486407 3 C py
Vector 80 Occ=0.000000D+00 E= 4.916931D-01
MO Center= 5.0D-01, -2.4D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.018759 5 C px 51 1.467070 4 C s
81 1.467785 6 C s 36 -1.360453 3 C s
96 -1.038024 7 C s 156 -0.981849 11 O s
83 0.923171 6 C py 53 -0.863063 4 C py
82 -0.760622 6 C px 21 0.698790 2 C s
Vector 81 Occ=0.000000D+00 E= 4.981980D-01
MO Center= 2.7D-02, -2.3D-01, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.596315 5 C px 51 1.183445 4 C s
81 1.173082 6 C s 96 -1.085813 7 C s
53 -0.932285 4 C py 36 -0.818003 3 C s
82 -0.793163 6 C px 9 0.769464 1 C pz
156 -0.746357 11 O s 38 0.569840 3 C py
Vector 82 Occ=0.000000D+00 E= 5.085671D-01
MO Center= 3.1D-01, -7.9D-02, -5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.856159 7 C py 52 0.552911 4 C px
37 0.535171 3 C px 23 0.530724 2 C py
113 0.501752 8 N py 7 0.458918 1 C px
173 -0.451672 12 N py 67 0.397816 5 C px
66 0.378226 5 C s 3 -0.337220 1 C px
center of mass
--------------
x = 0.03094928 y = -0.00819453 z = -0.06484092
moments of inertia (a.u.)
------------------
3187.479759179422 28.381146082836 6.103746470547
28.381146082836 1913.972388083134 -83.044214603818
6.103746470547 -83.044214603818 4910.854314001891
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -51.000000 -51.000000 102.000000
1 1 0 0 1.886651 -0.379013 -0.379013 2.644677
1 0 1 0 0.720766 0.381262 0.381262 -0.041758
1 0 0 1 0.044047 3.203495 3.203495 -6.362943
2 2 0 0 -50.921317 -518.700609 -518.700609 986.479902
2 1 1 0 6.004584 6.592200 6.592200 -7.179817
2 1 0 1 -0.805734 2.107990 2.107990 -5.021714
2 0 2 0 -75.585091 -821.519719 -821.519719 1567.454347
2 0 1 1 0.044997 -20.718908 -20.718908 41.482814
2 0 0 2 -58.815310 -54.848190 -54.848190 50.881070
Task times cpu: 24.5s wall: 25.0s
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: 2.03e+04 2.03e+04 6.97e+06 1.78e+05 9.64e+05 0 0 1.46e+05
number of processes/call 1.35e+00 3.24e+00 1.17e+00 0.00e+00 0.00e+00
bytes total: 2.72e+10 1.20e+09 4.68e+09 0.00e+00 0.00e+00 1.17e+06
bytes remote: 2.44e+10 8.68e+08 4.30e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1089408 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 470120 51826344
maximum total K-bytes 471 51827
maximum total M-bytes 1 52
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. 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, 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: 1225.6s wall: 1260.1s
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (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, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.