Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=7503
archive.emsl.pnl.gov:chemdb/dft-b3lyp-S1O4-10926.out-2015-1-14-15:25.0
argument 1 = /dtemp/bylaska/SNWC/tntjob_10926/dft-S1O4-16307-2015-1-13-23:48.nw
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 = g165
program = /dtemp/bylaska/bin/nwchem
date = Wed Jan 14 14:49:17 2015
compiled = Sat_Oct_18_12:03:59_2014
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 26345
ga revision = 10508
input = /dtemp/bylaska/SNWC/tntjob_10926/dft-S1O4-16307-2015-1-13-23:48.nw
prefix = dft-b3lyp-S1O4-10926.
data base = /dtemp/bylaska/SNWC/tntjob_10926/dft-b3lyp-S1O4-10926.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 45875200 doubles = 350.0 Mbytes
stack = 45875197 doubles = 350.0 Mbytes
global = 91750400 doubles = 700.0 Mbytes (distinct from heap & stack)
total = 183500797 doubles = 1400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_10926
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.47425167 0.00003833 -0.00003833
2 S 16.0000 -0.00002167 -0.00002167 0.00002167
3 O 8.0000 0.49141833 -0.24949167 -1.36732833
4 O 8.0000 0.49141833 1.30889833 0.46756167
5 O 8.0000 0.49145833 -1.05940167 0.89976167
Atomic Mass
-----------
O 15.994910
S 31.972070
Effective nuclear repulsion energy (a.u.) 268.1898123786
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 1.47423
2 Stretch 2 3 1.47424
3 Stretch 2 4 1.47424
4 Stretch 2 5 1.47424
5 Bend 1 2 3 109.47039
6 Bend 1 2 4 109.47093
7 Bend 1 2 5 109.47732
8 Bend 3 2 4 109.46707
9 Bend 3 2 5 109.47072
10 Bend 4 2 5 109.47089
XYZ format geometry
-------------------
5
geometry
O -1.47425167 0.00003833 -0.00003833
S -0.00002167 -0.00002167 0.00002167
O 0.49141833 -0.24949167 -1.36732833
O 0.49141833 1.30889833 0.46756167
O 0.49145833 -1.05940167 0.89976167
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 O | 2.78589 | 1.47423
3 O | 2 S | 2.78592 | 1.47424
4 O | 2 S | 2.78591 | 1.47424
5 O | 2 S | 2.78590 | 1.47424
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 S | 3 O | 109.47
1 O | 2 S | 4 O | 109.47
1 O | 2 S | 5 O | 109.48
3 O | 2 S | 4 O | 109.47
3 O | 2 S | 5 O | 109.47
4 O | 2 S | 5 O | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
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
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 O 8.0000 -1.47425167 0.00003833 -0.00003833
2 S 16.0000 -0.00002167 -0.00002167 0.00002167
3 O 8.0000 0.49141833 -0.24949167 -1.36732833
4 O 8.0000 0.49141833 1.30889833 0.46756167
5 O 8.0000 0.49145833 -1.05940167 0.89976167
Atomic Mass
-----------
O 15.994910
S 31.972070
Effective nuclear repulsion energy (a.u.) 268.1898123786
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Basis "ao basis" -> "ao basis" (cartesian)
-----
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 P 8.07994000E-01 1.000000
10 P 2.77460000E-01 1.000000
11 P 7.71410000E-02 1.000000
12 S 4.05000000E-02 1.000000
13 P 4.05000000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
Charge : -2
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: 153
number of shells: 59
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 10.0 434
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 284
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: -696.59139386
Renormalizing density from 48.00 to 50
Non-variational initial energy
------------------------------
Total energy = -715.687932
1-e energy = -1558.564140
2-e energy = 574.686396
HOMO = 0.269397
LUMO = 0.367510
Time after variat. SCF: 2.3
Time prior to 1st pass: 2.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45870392
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -698.3655017023 -9.67D+02 2.12D-02 1.35D+01 2.5
d= 0,ls=0.0,diis 2 -697.9487799049 4.17D-01 1.38D-02 1.45D+01 2.7
d= 0,ls=0.0,diis 3 -699.0811463033 -1.13D+00 3.74D-03 8.62D-01 2.9
d= 0,ls=0.0,diis 4 -699.1372372295 -5.61D-02 1.60D-03 1.88D-01 3.1
d= 0,ls=0.0,diis 5 -699.1526583259 -1.54D-02 2.73D-04 3.49D-03 3.3
Resetting Diis
d= 0,ls=0.0,diis 6 -699.1530685116 -4.10D-04 1.87D-05 8.14D-06 3.5
d= 0,ls=0.0,diis 7 -699.1530690649 -5.53D-07 5.83D-06 2.21D-07 3.7
Total DFT energy = -699.153069064913
One electron energy = -1519.367210088632
Coulomb energy = 612.814144512457
Exchange-Corr. energy = -60.789815867331
Nuclear repulsion energy = 268.189812378593
Numeric. integr. density = 49.999995987655
Total iterative time = 1.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-5.655206D+00
MO Center= 3.5D-05, 2.7D-05, -4.2D-05, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.584874 2 S pz 40 0.397218 2 S py
38 0.313348 2 S pz 37 0.212811 2 S py
Vector 10 Occ=2.000000D+00 E=-7.355620D-01
MO Center= -7.7D-05, -4.4D-05, 6.6D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.421797 2 S s 33 -0.244326 2 S s
6 0.197633 1 O s 72 0.197575 3 O s
101 0.197588 4 O s 130 0.197622 5 O s
32 -0.150650 2 S s
Vector 11 Occ=2.000000D+00 E=-5.685033D-01
MO Center= -4.7D-01, -3.6D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.399889 1 O s 130 -0.355047 5 O s
10 0.244741 1 O s 134 -0.217297 5 O s
Vector 12 Occ=2.000000D+00 E=-5.684787D-01
MO Center= 9.5D-02, 8.7D-02, 1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.321889 4 O s 130 -0.295619 5 O s
6 -0.231807 1 O s 72 0.205580 3 O s
105 0.197008 4 O s 134 -0.180934 5 O s
Vector 13 Occ=2.000000D+00 E=-5.684587D-01
MO Center= 3.7D-01, 2.7D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.415504 3 O s 101 -0.333102 4 O s
76 0.254306 3 O s 105 -0.203873 4 O s
Vector 14 Occ=2.000000D+00 E=-1.579644D-01
MO Center= -1.4D-04, -1.1D-04, 1.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.468756 2 S s 33 -0.224763 2 S s
6 -0.203099 1 O s 72 -0.203058 3 O s
101 -0.203064 4 O s 130 -0.203096 5 O s
10 -0.201282 1 O s 76 -0.201228 3 O s
105 -0.201236 4 O s 134 -0.201276 5 O s
Vector 15 Occ=2.000000D+00 E=-6.540495D-02
MO Center= -3.3D-01, -2.8D-01, 2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.251555 2 S px 10 0.219320 1 O s
134 -0.199970 5 O s 7 -0.197491 1 O px
6 0.172619 1 O s 42 0.170615 2 S px
130 -0.157387 5 O s
Vector 16 Occ=2.000000D+00 E=-6.539661D-02
MO Center= 5.4D-02, 4.9D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.212902 2 S py 105 -0.171900 4 O s
134 0.160867 5 O s 45 0.153133 2 S px
Vector 17 Occ=2.000000D+00 E=-6.538808D-02
MO Center= 2.8D-01, 2.3D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.242086 2 S pz 76 0.226072 3 O s
105 -0.191179 4 O s 75 -0.188179 3 O pz
72 0.177950 3 O s 46 0.167737 2 S py
44 0.164178 2 S pz 103 -0.163031 4 O py
101 -0.150479 4 O s
Vector 18 Occ=2.000000D+00 E= 5.063090D-02
MO Center= -2.6D-04, -6.5D-05, 2.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.168405 2 S dxz 73 0.166428 3 O px
9 0.157643 1 O pz 102 -0.156586 4 O px
Vector 19 Occ=2.000000D+00 E= 5.063328D-02
MO Center= -6.3D-04, -5.5D-04, 5.7D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -0.186595 5 O px 74 0.179000 3 O py
62 0.168464 2 S dxy 104 -0.168487 4 O pz
8 -0.157698 1 O py 135 -0.154102 5 O px
Vector 20 Occ=2.000000D+00 E= 6.513558D-02
MO Center= 1.2D-02, 1.2D-02, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.189202 1 O px 131 0.168328 5 O px
11 0.164179 1 O px 73 0.158037 3 O px
102 0.158009 4 O px 135 0.154880 5 O px
77 0.150234 3 O px 106 0.150212 4 O px
Vector 21 Occ=2.000000D+00 E= 6.514103D-02
MO Center= 2.6D-04, -1.2D-03, -2.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.150755 4 O py
Vector 22 Occ=2.000000D+00 E= 6.514663D-02
MO Center= -1.2D-02, -1.1D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.183904 3 O pz 104 0.162937 4 O pz
79 0.159656 3 O pz 133 0.154699 5 O pz
9 0.153674 1 O pz 108 0.150249 4 O pz
Vector 23 Occ=2.000000D+00 E= 1.456262D-01
MO Center= -2.4D-01, -2.0D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.264224 5 O px 131 0.261998 5 O px
12 -0.229633 1 O py 8 -0.227697 1 O py
127 0.179425 5 O px 13 0.162566 1 O pz
9 0.161195 1 O pz 4 -0.155934 1 O py
106 -0.152367 4 O px 102 -0.151083 4 O px
Vector 24 Occ=2.000000D+00 E= 1.456390D-01
MO Center= -4.5D-02, -3.3D-02, -8.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.208858 3 O px 73 -0.207100 3 O px
13 0.200931 1 O pz 9 0.199232 1 O pz
106 0.181432 4 O px 102 0.179905 4 O px
137 -0.172233 5 O pz 133 -0.170775 5 O pz
Vector 25 Occ=2.000000D+00 E= 1.456495D-01
MO Center= 2.8D-01, 2.3D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.254656 3 O py 74 0.252507 3 O py
108 0.250731 4 O pz 104 0.248612 4 O pz
70 0.172924 3 O py 100 0.170257 4 O pz
Vector 26 Occ=0.000000D+00 E= 3.047847D-01
MO Center= -4.7D-04, -4.0D-04, 4.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.754748 2 S s 35 4.180483 2 S s
14 -1.981751 1 O s 80 -1.981680 3 O s
109 -1.981646 4 O s 138 -1.981618 5 O s
34 -0.582770 2 S s 61 -0.450898 2 S dxx
64 -0.450894 2 S dyy 66 -0.450892 2 S dzz
Vector 27 Occ=0.000000D+00 E= 3.268567D-01
MO Center= 1.3D-01, -6.8D-02, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.063583 2 S px 53 1.461556 2 S py
54 -1.127872 2 S pz 14 1.065188 1 O s
109 -0.840924 4 O s 80 -0.768002 3 O s
138 0.542162 5 O s 10 -0.476675 1 O s
139 -0.407328 5 O px 105 0.376165 4 O s
Vector 28 Occ=0.000000D+00 E= 3.268567D-01
MO Center= 5.8D-02, 2.3D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.894929 2 S py 52 1.819896 2 S px
138 -1.292135 5 O s 14 0.940108 1 O s
54 0.874117 2 S pz 134 0.578052 5 O s
10 -0.420531 1 O s 109 0.412340 4 O s
110 -0.354301 4 O px 16 0.336646 1 O py
Vector 29 Occ=0.000000D+00 E= 3.268578D-01
MO Center= -1.9D-01, -1.6D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.372855 2 S pz 53 1.392736 2 S py
80 1.204460 3 O s 109 -1.080263 4 O s
76 -0.539023 3 O s 105 0.483472 4 O s
17 -0.421512 1 O pz 141 -0.382415 5 O pz
112 -0.344402 4 O pz 52 0.310487 2 S px
Vector 30 Occ=0.000000D+00 E= 4.582243D-01
MO Center= -7.3D-01, -7.0D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.222030 2 S px 14 4.024865 1 O s
138 -3.863675 5 O s 15 2.445902 1 O px
49 -2.164488 2 S py 140 -1.804850 5 O py
50 1.786347 2 S pz 141 1.541051 5 O pz
52 -0.697470 2 S px 110 -0.651093 4 O px
Vector 31 Occ=0.000000D+00 E= 4.582273D-01
MO Center= 5.6D-02, 8.3D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.444916 2 S py 109 -3.066487 4 O s
138 2.892733 5 O s 48 2.800772 2 S px
14 2.669781 1 O s 80 -2.496887 3 O s
50 -2.445752 2 S pz 15 1.622755 1 O px
111 1.561805 4 O py 83 -1.404591 3 O pz
Vector 32 Occ=0.000000D+00 E= 4.582339D-01
MO Center= 6.7D-01, 6.1D-01, -7.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.135001 3 O s 50 4.064008 2 S pz
109 -3.733644 4 O s 49 3.023133 2 S py
83 2.324597 3 O pz 111 2.086305 4 O py
81 -1.038478 3 O px 110 0.988454 4 O px
54 -0.671474 2 S pz 17 -0.639171 1 O pz
Vector 33 Occ=0.000000D+00 E= 5.121532D-01
MO Center= 1.2D-04, 1.5D-04, -1.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.896926 2 S s 51 -2.549566 2 S s
15 -1.096022 1 O px 83 -1.017077 3 O pz
111 0.973529 4 O py 140 -0.787587 5 O py
34 -0.743278 2 S s 61 -0.708465 2 S dxx
64 -0.708480 2 S dyy 66 -0.708482 2 S dzz
Vector 34 Occ=0.000000D+00 E= 5.190614D-01
MO Center= -1.3D-04, -1.2D-04, 1.2D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.661457 1 O pz 81 0.648153 3 O px
140 -0.481786 5 O py 112 -0.474365 4 O pz
141 -0.427291 5 O pz 110 -0.392513 4 O px
111 0.317059 4 O py 13 -0.313240 1 O pz
77 -0.306990 3 O px 139 -0.255523 5 O px
Vector 35 Occ=0.000000D+00 E= 5.190631D-01
MO Center= -1.5D-05, 1.2D-05, 3.8D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.681230 3 O py 16 0.661434 1 O py
139 0.600946 5 O px 110 -0.521854 4 O px
112 0.454142 4 O pz 141 -0.344402 5 O pz
78 0.322726 3 O py 12 -0.313213 1 O py
135 -0.284588 5 O px 106 0.247135 4 O px
center of mass
--------------
x = 0.00000001 y = 0.00000001 z = -0.00000001
moments of inertia (a.u.)
------------------
331.035996797756 0.005508029025 -0.005143290882
0.005508029025 331.044016010445 0.004643801691
-0.005143290882 0.004643801691 331.045220647039
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -25.000000 -25.000000 48.000000
1 1 0 0 -0.000035 -0.000018 -0.000018 -0.000000
1 0 1 0 -0.000051 -0.000025 -0.000025 0.000000
1 0 0 1 0.000039 0.000019 0.000019 0.000000
2 2 0 0 -37.766316 -60.277982 -60.277982 82.789647
2 1 1 0 0.000128 0.001442 0.001442 -0.002755
2 1 0 1 -0.000119 -0.001346 -0.001346 0.002572
2 0 2 0 -37.766201 -60.275919 -60.275919 82.785637
2 0 1 1 0.000015 0.001169 0.001169 -0.002323
2 0 0 2 -37.766236 -60.275635 -60.275635 82.785034
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
charge = -2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.785932 0.000072 -0.000072 0.038981 0.000014 -0.000014
2 S -0.000041 -0.000041 0.000041 -0.000034 -0.000027 0.000035
3 O 0.928646 -0.471471 -2.583876 -0.012985 0.006610 0.036151
4 O 0.928646 2.473459 0.883563 -0.012987 -0.034609 -0.012379
5 O 0.928722 -2.001979 1.700303 -0.012975 0.028012 -0.023793
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.29 |
----------------------------------------
| WALL | 0.01 | 0.51 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -699.15306906 0.0D+00 0.03898 0.02465 0.00000 0.00000 21.7
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 1.47423 -0.03898
2 Stretch 2 3 1.47424 -0.03898
3 Stretch 2 4 1.47424 -0.03898
4 Stretch 2 5 1.47424 -0.03898
5 Bend 1 2 3 109.47039 -0.00000
6 Bend 1 2 4 109.47093 0.00000
7 Bend 1 2 5 109.47732 0.00003
8 Bend 3 2 4 109.46707 -0.00003
9 Bend 3 2 5 109.47072 -0.00000
10 Bend 4 2 5 109.47089 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
Charge : -2
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: 153
number of shells: 59
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 10.0 434
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 284
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=b3lyp formula=S1O4 charge=-2 mult=1
Time after variat. SCF: 4.4
Time prior to 1st pass: 4.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45870392
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -699.1553146099 -9.61D+02 8.66D-04 2.43D-02 4.6
d= 0,ls=0.0,diis 2 -699.1580837802 -2.77D-03 3.94D-04 4.05D-03 4.8
d= 0,ls=0.0,diis 3 -699.1581062161 -2.24D-05 1.90D-04 3.70D-03 5.0
d= 0,ls=0.0,diis 4 -699.1584098049 -3.04D-04 4.36D-05 7.79D-05 5.2
d= 0,ls=0.0,diis 5 -699.1584150441 -5.24D-06 1.60D-05 1.46D-05 5.4
Resetting Diis
d= 0,ls=0.0,diis 6 -699.1584165913 -1.55D-06 2.38D-06 1.22D-07 5.6
d= 0,ls=0.0,diis 7 -699.1584165879 3.40D-09 4.06D-06 1.32D-07 5.8
Total DFT energy = -699.158416587932
One electron energy = -1506.082915355205
Coulomb energy = 605.968031313628
Exchange-Corr. energy = -60.678888626865
Nuclear repulsion energy = 261.635356080510
Numeric. integr. density = 49.999997787466
Total iterative time = 1.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-5.669620D+00
MO Center= -2.7D-05, -4.8D-06, -3.1D-06, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.624733 2 S px 36 0.334719 2 S px
40 -0.234425 2 S py 41 0.234077 2 S pz
Vector 10 Occ=2.000000D+00 E=-7.200423D-01
MO Center= 1.9D-04, 1.5D-04, -1.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.435679 2 S s 33 -0.243297 2 S s
6 0.198028 1 O s 72 0.198173 3 O s
101 0.198143 4 O s 130 0.198042 5 O s
Vector 11 Occ=2.000000D+00 E=-5.625646D-01
MO Center= 3.9D-01, 2.9D-01, -5.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.417633 3 O s 101 -0.336748 4 O s
76 0.258473 3 O s 105 -0.208416 4 O s
Vector 12 Occ=2.000000D+00 E=-5.625137D-01
MO Center= 7.6D-02, 1.0D-01, 1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.323389 4 O s 130 -0.289956 5 O s
6 -0.242447 1 O s 72 0.208923 3 O s
105 0.200155 4 O s 134 -0.179462 5 O s
10 -0.150058 1 O s
Vector 13 Occ=2.000000D+00 E=-5.624668D-01
MO Center= -4.7D-01, -3.9D-01, 3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.397592 1 O s 130 -0.363892 5 O s
10 0.246088 1 O s 134 -0.225230 5 O s
Vector 14 Occ=2.000000D+00 E=-1.724652D-01
MO Center= 3.3D-04, 2.6D-04, -3.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.488814 2 S s 33 -0.232288 2 S s
6 -0.206348 1 O s 72 -0.206424 3 O s
101 -0.206410 4 O s 130 -0.206353 5 O s
10 -0.202347 1 O s 76 -0.202445 3 O s
105 -0.202427 4 O s 134 -0.202355 5 O s
Vector 15 Occ=2.000000D+00 E=-6.729638D-02
MO Center= 2.8D-01, 2.1D-01, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.253612 2 S pz 76 0.223545 3 O s
75 -0.193795 3 O pz 105 -0.180557 4 O s
72 0.176266 3 O s 44 0.169405 2 S pz
46 0.165655 2 S py 103 -0.160495 4 O py
Vector 16 Occ=2.000000D+00 E=-6.727064D-02
MO Center= 6.3D-02, 7.0D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.225397 2 S py 105 -0.172850 4 O s
134 0.157128 5 O s 45 0.155408 2 S px
43 0.150545 2 S py
Vector 17 Occ=2.000000D+00 E=-6.724646D-02
MO Center= -3.5D-01, -2.8D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.260053 2 S px 10 0.214101 1 O s
7 -0.200648 1 O px 134 -0.193504 5 O s
42 0.173677 2 S px 6 0.168833 1 O s
130 -0.152589 5 O s
Vector 18 Occ=2.000000D+00 E= 5.268563D-02
MO Center= 7.0D-04, 3.2D-04, -8.1D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.180233 2 S dxz 73 0.179411 3 O px
9 0.176383 1 O pz 77 0.151054 3 O px
Vector 19 Occ=2.000000D+00 E= 5.268608D-02
MO Center= 2.1D-03, 1.8D-03, -1.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.190786 3 O py 131 0.182330 5 O px
62 -0.180062 2 S dxy 8 0.176192 1 O py
78 -0.160655 3 O py 135 0.153452 5 O px
104 0.152197 4 O pz
Vector 20 Occ=2.000000D+00 E= 6.542454D-02
MO Center= -2.5D-02, -2.0D-02, 3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.181272 3 O pz 104 0.166203 4 O pz
133 0.160898 5 O pz 9 0.159891 1 O pz
79 0.157820 3 O pz 108 0.154447 4 O pz
13 0.152913 1 O pz 137 0.153114 5 O pz
Vector 21 Occ=2.000000D+00 E= 6.543120D-02
MO Center= -2.6D-03, -9.0D-03, -5.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.151284 4 O py
Vector 22 Occ=2.000000D+00 E= 6.543748D-02
MO Center= 2.6D-02, 2.8D-02, -2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.181521 1 O px 131 0.166966 5 O px
73 0.160000 3 O px 102 0.160103 4 O px
11 0.157969 1 O px 135 0.154500 5 O px
77 0.153026 3 O px 106 0.153100 4 O px
Vector 23 Occ=2.000000D+00 E= 1.387951D-01
MO Center= 2.9D-01, 2.4D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.252324 3 O py 74 0.251019 3 O py
108 0.247777 4 O pz 104 0.246495 4 O pz
70 0.172715 3 O py 100 0.169603 4 O pz
Vector 24 Occ=2.000000D+00 E= 1.388227D-01
MO Center= -4.9D-02, -6.3D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.211420 3 O px 73 -0.210314 3 O px
13 0.206139 1 O pz 9 0.205075 1 O pz
106 0.172365 4 O px 137 -0.172691 5 O pz
102 0.171460 4 O px 133 -0.171802 5 O pz
Vector 25 Occ=2.000000D+00 E= 1.388513D-01
MO Center= -2.4D-01, -1.8D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.260336 5 O px 131 0.258977 5 O px
12 -0.232765 1 O py 8 -0.231551 1 O py
127 0.178187 5 O px 4 -0.159319 1 O py
106 -0.158193 4 O px 102 -0.157369 4 O px
13 0.152469 1 O pz 9 0.151673 1 O pz
Vector 26 Occ=0.000000D+00 E= 3.030463D-01
MO Center= 7.6D-04, 6.5D-04, -7.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.729821 2 S s 35 4.024544 2 S s
14 -1.952815 1 O s 80 -1.953016 3 O s
109 -1.952961 4 O s 138 -1.952824 5 O s
34 -0.561159 2 S s 15 -0.464712 1 O px
61 -0.440886 2 S dxx 64 -0.440898 2 S dyy
Vector 27 Occ=0.000000D+00 E= 3.266472D-01
MO Center= -1.7D-01, -1.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.278895 2 S pz 53 1.479811 2 S py
80 1.357983 3 O s 109 -0.987967 4 O s
76 -0.588995 3 O s 52 -0.551558 2 S px
105 0.428373 4 O s 17 -0.397681 1 O pz
141 -0.386145 5 O pz 112 -0.320551 4 O pz
Vector 28 Occ=0.000000D+00 E= 3.266475D-01
MO Center= -6.7D-02, -6.3D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.185432 2 S py 52 1.300623 2 S px
54 -1.104326 2 S pz 109 -1.077812 4 O s
138 0.965623 5 O s 14 0.693722 1 O s
80 -0.579083 3 O s 105 0.467665 4 O s
134 -0.418713 5 O s 82 -0.405422 3 O py
Vector 29 Occ=0.000000D+00 E= 3.266492D-01
MO Center= 2.4D-01, 1.7D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.385660 2 S px 14 1.270989 1 O s
54 1.128909 2 S pz 138 -1.115753 5 O s
53 -0.849312 2 S py 10 -0.551448 1 O s
134 0.484142 5 O s 81 -0.420918 3 O px
110 -0.398756 4 O px 139 -0.324819 5 O px
Vector 30 Occ=0.000000D+00 E= 4.533409D-01
MO Center= 6.4D-01, 5.0D-01, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.953152 2 S pz 80 3.812252 3 O s
109 -3.162979 4 O s 49 2.684507 2 S py
83 2.263546 3 O pz 111 1.869795 4 O py
81 -0.982302 3 O px 110 0.919114 4 O px
54 -0.686375 2 S pz 17 -0.628152 1 O pz
Vector 31 Occ=0.000000D+00 E= 4.533491D-01
MO Center= 8.1D-02, 1.6D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.440211 2 S py 109 -2.922430 4 O s
48 2.589380 2 S px 138 2.600378 5 O s
14 2.328707 1 O s 50 -2.101319 2 S pz
80 -2.004253 3 O s 111 1.575839 4 O py
15 1.492313 1 O px 83 -1.186957 3 O pz
Vector 32 Occ=0.000000D+00 E= 4.533577D-01
MO Center= -7.2D-01, -6.6D-01, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.014747 2 S px 14 3.609833 1 O s
138 -3.418693 5 O s 15 2.314239 1 O px
49 -1.978585 2 S py 50 1.707645 2 S pz
140 -1.694833 5 O py 141 1.435143 5 O pz
52 -0.696980 2 S px 81 -0.616263 3 O px
Vector 33 Occ=0.000000D+00 E= 4.993351D-01
MO Center= -5.0D-04, -4.3D-04, 5.2D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.006156 2 S s 51 -3.121495 2 S s
14 0.903466 1 O s 80 0.905384 3 O s
109 0.905028 4 O s 138 0.903381 5 O s
10 -0.833705 1 O s 15 -0.832775 1 O px
76 -0.833688 3 O s 105 -0.833682 4 O s
Vector 34 Occ=0.000000D+00 E= 5.175756D-01
MO Center= 3.4D-04, 3.1D-04, -2.9D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.636000 1 O pz 81 0.633294 3 O px
140 -0.475521 5 O py 141 -0.446863 5 O pz
112 -0.433528 4 O pz 110 -0.426572 4 O px
111 0.315096 4 O py 13 -0.302192 1 O pz
77 -0.300738 3 O px 16 0.252788 1 O py
Vector 35 Occ=0.000000D+00 E= 5.175777D-01
MO Center= 4.8D-05, 7.2D-06, -8.4D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.668718 3 O py 16 0.636095 1 O py
139 0.611441 5 O px 110 -0.484877 4 O px
112 0.483549 4 O pz 78 0.317564 3 O py
141 -0.306928 5 O pz 12 -0.302229 1 O py
135 -0.290530 5 O px 17 -0.252889 1 O pz
center of mass
--------------
x = 0.00001725 y = 0.00001727 z = -0.00001826
moments of inertia (a.u.)
------------------
347.845474471367 -0.004406657780 0.004477705058
-0.004406657780 347.834219572640 -0.009795216352
0.004477705058 -0.009795216352 347.828120314553
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -25.000000 -25.000000 48.000000
1 1 0 0 -0.000325 -0.000576 -0.000576 0.000828
1 0 1 0 -0.000218 -0.000524 -0.000524 0.000829
1 0 0 1 0.000291 0.000584 0.000584 -0.000877
2 2 0 0 -38.211470 -62.596679 -62.596679 86.981887
2 1 1 0 -0.000259 -0.001232 -0.001232 0.002204
2 1 0 1 0.000314 0.001277 0.001277 -0.002240
2 0 2 0 -38.212321 -62.599919 -62.599919 86.987517
2 0 1 1 -0.000609 -0.002754 -0.002754 0.004899
2 0 0 2 -38.212796 -62.601682 -62.601682 86.990567
Line search:
step= 1.00 grad=-1.1D-02 hess= 5.5D-03 energy= -699.158417 mode=accept
new step= 1.00 predicted energy= -699.158417
--------
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 O 8.0000 -1.51113073 -0.00001898 0.00001841
2 S 16.0000 0.00003312 0.00003319 -0.00003634
3 O 8.0000 0.50372508 -0.25580327 -1.40163902
4 O 8.0000 0.50371847 1.34172553 0.47934783
5 O 8.0000 0.50367573 -1.08591479 0.92228745
Atomic Mass
-----------
O 15.994910
S 31.972070
Effective nuclear repulsion energy (a.u.) 261.6353560805
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0008282126 0.0008292441 -0.0008769155
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
Charge : -2
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: 153
number of shells: 59
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 10.0 434
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 284
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=b3lyp formula=S1O4 charge=-2 mult=1
Time after variat. SCF: 5.9
Time prior to 1st pass: 5.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45870392
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -699.1584165433 -9.61D+02 8.95D-06 6.40D-07 6.1
d= 0,ls=0.0,diis 2 -699.1584163238 2.19D-07 6.17D-06 3.14D-06 6.3
Total DFT energy = -699.158416323796
One electron energy = -1506.083073818989
Coulomb energy = 605.968185552080
Exchange-Corr. energy = -60.678884137398
Nuclear repulsion energy = 261.635356080510
Numeric. integr. density = 49.999997787741
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-5.669648D+00
MO Center= -3.3D-05, 1.2D-05, -8.3D-06, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.643904 2 S px 36 0.344990 2 S px
41 0.274970 2 S pz
Vector 10 Occ=2.000000D+00 E=-7.200545D-01
MO Center= 1.2D-05, 1.4D-05, -1.9D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.435686 2 S s 33 -0.243299 2 S s
6 0.198094 1 O s 72 0.198098 3 O s
101 0.198096 4 O s 130 0.198092 5 O s
Vector 11 Occ=2.000000D+00 E=-5.625355D-01
MO Center= 3.9D-01, 3.1D-01, -4.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.411979 3 O s 101 -0.345134 4 O s
76 0.254977 3 O s 105 -0.213607 4 O s
Vector 12 Occ=2.000000D+00 E=-5.625239D-01
MO Center= -5.1D-02, 1.4D-01, 9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.314483 4 O s 6 0.286691 1 O s
130 0.247994 5 O s 72 -0.220204 3 O s
105 -0.194647 4 O s 10 0.177435 1 O s
134 0.153484 5 O s
Vector 13 Occ=2.000000D+00 E=-5.625138D-01
MO Center= -3.4D-01, -4.6D-01, 3.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.394466 5 O s 6 0.367545 1 O s
134 -0.244148 5 O s 10 0.227485 1 O s
Vector 14 Occ=2.000000D+00 E=-1.724722D-01
MO Center= 6.4D-05, 6.5D-05, -7.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.488818 2 S s 33 -0.232288 2 S s
6 -0.206377 1 O s 72 -0.206398 3 O s
101 -0.206395 4 O s 130 -0.206376 5 O s
10 -0.202385 1 O s 76 -0.202408 3 O s
105 -0.202405 4 O s 134 -0.202385 5 O s
Vector 15 Occ=2.000000D+00 E=-6.728358D-02
MO Center= 2.9D-01, 2.4D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.248194 2 S pz 76 0.219246 3 O s
75 -0.190203 3 O pz 105 -0.186843 4 O s
46 0.174339 2 S py 72 0.172884 3 O s
44 0.165775 2 S pz 103 -0.165045 4 O py
Vector 16 Occ=2.000000D+00 E=-6.727874D-02
MO Center= -1.7D-02, 8.7D-02, 7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.206710 2 S py 45 0.180397 2 S px
105 -0.166420 4 O s
Vector 17 Occ=2.000000D+00 E=-6.727425D-02
MO Center= -2.7D-01, -3.2D-01, 2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.243840 2 S px 134 -0.207786 5 O s
10 0.200752 1 O s 7 -0.188172 1 O px
130 -0.163848 5 O s 42 0.162859 2 S px
6 0.158303 1 O s 132 0.154926 5 O py
Vector 18 Occ=2.000000D+00 E= 5.267883D-02
MO Center= 9.1D-05, 1.0D-04, -1.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.178277 2 S dxz 73 0.178028 3 O px
9 0.174574 1 O pz
Vector 19 Occ=2.000000D+00 E= 5.267932D-02
MO Center= 1.9D-04, 1.9D-04, -2.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.189469 3 O py 131 0.183363 5 O px
62 -0.178253 2 S dxy 8 0.174563 1 O py
78 -0.159509 3 O py 104 0.154336 4 O pz
135 0.154351 5 O px
Vector 20 Occ=2.000000D+00 E= 6.541928D-02
MO Center= -2.5D-02, -2.1D-02, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.180173 3 O pz 104 0.165210 4 O pz
133 0.159847 5 O pz 9 0.158903 1 O pz
79 0.156849 3 O pz 108 0.153452 4 O pz
13 0.151971 1 O pz 137 0.152188 5 O pz
Vector 21 Occ=2.000000D+00 E= 6.542444D-02
MO Center= 1.0D-03, -7.3D-03, -6.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.147994 4 O py 132 0.143116 5 O py
Vector 22 Occ=2.000000D+00 E= 6.542949D-02
MO Center= 2.4D-02, 2.9D-02, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178458 1 O px 131 0.164519 5 O px
73 0.157203 3 O px 102 0.157214 4 O px
11 0.155306 1 O px 135 0.152073 5 O px
77 0.150428 3 O px 106 0.150434 4 O px
Vector 23 Occ=2.000000D+00 E= 1.388097D-01
MO Center= 2.3D-01, 2.7D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.244333 3 O py 74 0.243065 3 O py
108 0.241392 4 O pz 104 0.240138 4 O pz
70 0.167242 3 O py 100 0.165228 4 O pz
Vector 24 Occ=2.000000D+00 E= 1.388171D-01
MO Center= 9.6D-03, -7.8D-02, -7.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.198251 3 O px 73 -0.197220 3 O px
13 0.192200 1 O pz 9 0.191203 1 O pz
137 -0.182137 5 O pz 133 -0.181192 5 O pz
106 0.165991 4 O px 102 0.165127 4 O px
Vector 25 Occ=2.000000D+00 E= 1.388243D-01
MO Center= -2.4D-01, -2.0D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.261229 5 O px 131 0.259871 5 O px
12 -0.228702 1 O py 8 -0.227514 1 O py
127 0.178804 5 O px 13 0.158712 1 O pz
9 0.157888 1 O pz 4 -0.156542 1 O py
106 -0.152691 4 O px 102 -0.151897 4 O px
Vector 26 Occ=0.000000D+00 E= 3.030452D-01
MO Center= 3.0D-04, 3.1D-04, -3.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.729808 2 S s 35 4.024526 2 S s
14 -1.952968 1 O s 80 -1.952832 3 O s
109 -1.952842 4 O s 138 -1.952939 5 O s
34 -0.561153 2 S s 15 -0.464716 1 O px
61 -0.440886 2 S dxx 64 -0.440894 2 S dyy
Vector 27 Occ=0.000000D+00 E= 3.266465D-01
MO Center= -6.2D-02, -2.3D-02, -9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.066884 2 S py 52 1.323104 2 S px
54 -1.290208 2 S pz 109 -0.994586 4 O s
138 0.976370 5 O s 14 0.705383 1 O s
80 -0.685993 3 O s 105 0.431460 4 O s
134 -0.423486 5 O s 82 -0.389207 3 O py
Vector 28 Occ=0.000000D+00 E= 3.266470D-01
MO Center= -9.6D-02, -9.6D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.822874 2 S py 54 1.749943 2 S pz
80 1.232331 3 O s 52 -1.141175 2 S px
109 -0.955942 4 O s 14 -0.608083 1 O s
76 -0.534462 3 O s 105 0.414546 4 O s
141 -0.355094 5 O pz 138 0.331368 5 O s
Vector 29 Occ=0.000000D+00 E= 3.266475D-01
MO Center= 1.6D-01, 1.2D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.152722 2 S px 54 1.720597 2 S pz
14 1.146813 1 O s 138 -1.058116 5 O s
109 -0.529539 4 O s 10 -0.497587 1 O s
134 0.459094 5 O s 80 0.440753 3 O s
81 -0.411704 3 O px 110 -0.332158 4 O px
Vector 30 Occ=0.000000D+00 E= 4.533437D-01
MO Center= 6.4D-01, 5.5D-01, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.871215 2 S pz 80 3.741325 3 O s
109 -3.261709 4 O s 49 2.810104 2 S py
83 2.222524 3 O pz 111 1.921477 4 O py
81 -0.974466 3 O px 110 0.934417 4 O px
54 -0.671984 2 S pz 17 -0.615197 1 O pz
Vector 31 Occ=0.000000D+00 E= 4.533473D-01
MO Center= -2.1D-02, 1.6D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.234870 2 S py 48 2.812137 2 S px
109 -2.814220 4 O s 14 2.528777 1 O s
138 2.422401 5 O s 50 -2.140800 2 S pz
80 -2.135394 3 O s 15 1.620785 1 O px
111 1.529688 4 O py 83 -1.279914 3 O pz
Vector 32 Occ=0.000000D+00 E= 4.533517D-01
MO Center= -6.2D-01, -7.1D-01, 6.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.867882 2 S px 138 -3.554805 5 O s
14 3.477670 1 O s 15 2.229679 1 O px
49 -2.143755 2 S py 50 1.841441 2 S pz
140 -1.748622 5 O py 141 1.481860 5 O pz
52 -0.671621 2 S px 81 -0.628425 3 O px
Vector 33 Occ=0.000000D+00 E= 4.993317D-01
MO Center= -3.2D-04, -3.0D-04, 3.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.005783 2 S s 51 -3.121549 2 S s
14 0.903917 1 O s 80 0.905031 3 O s
109 0.904831 4 O s 138 0.903743 5 O s
10 -0.833721 1 O s 15 -0.832478 1 O px
76 -0.833710 3 O s 105 -0.833703 4 O s
Vector 34 Occ=0.000000D+00 E= 5.175737D-01
MO Center= 1.2D-04, 1.4D-04, -9.2D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.636286 1 O pz 81 0.633129 3 O px
140 -0.475651 5 O py 141 -0.446863 5 O pz
112 -0.433639 4 O pz 110 -0.426278 4 O px
111 0.315008 4 O py 13 -0.302273 1 O pz
77 -0.300718 3 O px 16 0.252641 1 O py
Vector 35 Occ=0.000000D+00 E= 5.175759D-01
MO Center= -3.7D-05, -3.9D-05, 7.5D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.668597 3 O py 16 0.636330 1 O py
139 0.611428 5 O px 110 -0.484933 4 O px
112 0.483362 4 O pz 78 0.317533 3 O py
141 -0.307207 5 O pz 12 -0.302313 1 O py
135 -0.290521 5 O px 17 -0.252688 1 O pz
center of mass
--------------
x = 0.00001725 y = 0.00001727 z = -0.00001826
moments of inertia (a.u.)
------------------
347.845474471367 -0.004406657780 0.004477705058
-0.004406657780 347.834219572640 -0.009795216352
0.004477705058 -0.009795216352 347.828120314553
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -25.000000 -25.000000 48.000000
1 1 0 0 0.000059 -0.000385 -0.000385 0.000828
1 0 1 0 0.000062 -0.000384 -0.000384 0.000829
1 0 0 1 -0.000073 0.000402 0.000402 -0.000877
2 2 0 0 -38.211622 -62.596755 -62.596755 86.981887
2 1 1 0 -0.000043 -0.001124 -0.001124 0.002204
2 1 0 1 0.000033 0.001136 0.001136 -0.002240
2 0 2 0 -38.211765 -62.599641 -62.599641 86.987517
2 0 1 1 -0.000142 -0.002520 -0.002520 0.004899
2 0 0 2 -38.211874 -62.601220 -62.601220 86.990567
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
charge = -2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.855623 -0.000036 0.000035 0.001005 -0.000012 0.000012
2 S 0.000063 0.000063 -0.000069 0.000020 0.000022 -0.000025
3 O 0.951902 -0.483398 -2.648714 -0.000336 0.000152 0.000916
4 O 0.951890 2.535494 0.905836 -0.000338 -0.000879 -0.000297
5 O 0.951809 -2.052081 1.742871 -0.000351 0.000718 -0.000606
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.30 |
----------------------------------------
| WALL | 0.00 | 0.49 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -699.15841632 -5.3D-03 0.00101 0.00063 0.03604 0.06969 24.7
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 1.51116 -0.00101
2 Stretch 2 3 1.51117 -0.00099
3 Stretch 2 4 1.51117 -0.00099
4 Stretch 2 5 1.51117 -0.00100
5 Bend 1 2 3 109.47159 0.00000
6 Bend 1 2 4 109.47081 -0.00000
7 Bend 1 2 5 109.46519 -0.00003
8 Bend 3 2 4 109.47766 0.00003
9 Bend 3 2 5 109.47160 0.00000
10 Bend 4 2 5 109.47048 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
Charge : -2
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: 153
number of shells: 59
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 10.0 434
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 284
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=b3lyp formula=S1O4 charge=-2 mult=1
Time after variat. SCF: 6.9
Time prior to 1st pass: 6.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45870392
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -699.1584186515 -9.61D+02 2.27D-05 1.60D-05 7.1
d= 0,ls=0.0,diis 2 -699.1584205504 -1.90D-06 9.94D-06 2.40D-06 7.3
d= 0,ls=0.0,diis 3 -699.1584205562 -5.73D-09 4.98D-06 2.28D-06 7.5
Total DFT energy = -699.158420556165
One electron energy = -1505.750047473560
Coulomb energy = 605.800783688620
Exchange-Corr. energy = -60.676979826979
Nuclear repulsion energy = 261.467823055755
Numeric. integr. density = 49.999997905714
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-5.670020D+00
MO Center= 2.3D-05, 3.8D-05, -9.1D-06, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.516921 2 S pz 40 0.474967 2 S py
38 0.276956 2 S pz 37 0.254477 2 S py
Vector 10 Occ=2.000000D+00 E=-7.196609D-01
MO Center= -3.0D-05, -3.1D-05, 3.5D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.436022 2 S s 33 -0.243269 2 S s
6 0.198119 1 O s 72 0.198093 3 O s
101 0.198097 4 O s 130 0.198120 5 O s
Vector 11 Occ=2.000000D+00 E=-5.623891D-01
MO Center= -3.9D-01, -4.3D-01, 3.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.383206 5 O s 6 0.379912 1 O s
134 -0.237245 5 O s 10 0.235205 1 O s
Vector 12 Occ=2.000000D+00 E=-5.623739D-01
MO Center= -3.3D-03, 8.7D-02, 8.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.302951 4 O s 6 -0.270933 1 O s
130 -0.266490 5 O s 72 0.234487 3 O s
105 0.187557 4 O s 10 -0.167743 1 O s
134 -0.164992 5 O s
Vector 13 Occ=2.000000D+00 E=-5.623591D-01
MO Center= 3.9D-01, 3.5D-01, -4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.404226 3 O s 101 -0.355823 4 O s
76 0.250262 3 O s 105 -0.220299 4 O s
Vector 14 Occ=2.000000D+00 E=-1.728495D-01
MO Center= -8.4D-05, -8.3D-05, 8.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.489321 2 S s 33 -0.232481 2 S s
6 -0.206478 1 O s 72 -0.206454 3 O s
101 -0.206456 4 O s 130 -0.206478 5 O s
10 -0.202431 1 O s 76 -0.202400 3 O s
105 -0.202405 4 O s 134 -0.202432 5 O s
Vector 15 Occ=2.000000D+00 E=-6.732879D-02
MO Center= -2.9D-01, -3.1D-01, 2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.248082 2 S px 10 0.203944 1 O s
134 -0.204423 5 O s 7 -0.191373 1 O px
42 0.165627 2 S px 6 0.160826 1 O s
130 -0.161201 5 O s 132 0.153476 5 O py
Vector 16 Occ=2.000000D+00 E=-6.732170D-02
MO Center= 7.6D-04, 5.7D-02, 6.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.204829 2 S py 45 0.175426 2 S px
105 -0.160898 4 O s
Vector 17 Occ=2.000000D+00 E=-6.731461D-02
MO Center= 2.9D-01, 2.6D-01, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.244413 2 S pz 76 0.215484 3 O s
105 -0.191444 4 O s 75 -0.187071 3 O pz
46 0.180523 2 S py 72 0.169939 3 O s
103 -0.168696 4 O py 44 0.163169 2 S pz
101 -0.150976 4 O s
Vector 18 Occ=2.000000D+00 E= 5.272863D-02
MO Center= -1.5D-04, -1.4D-04, 2.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.178526 2 S dxz 73 0.178221 3 O px
9 0.175073 1 O pz 77 0.150096 3 O px
Vector 19 Occ=2.000000D+00 E= 5.272903D-02
MO Center= -4.4D-04, -4.5D-04, 4.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.189604 3 O py 131 0.183271 5 O px
62 -0.178567 2 S dxy 8 0.175110 1 O py
78 -0.159677 3 O py 104 0.153804 4 O pz
135 0.154369 5 O px
Vector 20 Occ=2.000000D+00 E= 6.542826D-02
MO Center= 2.6D-02, 2.8D-02, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.181784 1 O px 131 0.167563 5 O px
73 0.160504 3 O px 102 0.160492 4 O px
11 0.158206 1 O px 135 0.155101 5 O px
77 0.153496 3 O px 106 0.153488 4 O px
Vector 21 Occ=2.000000D+00 E= 6.543251D-02
MO Center= -1.7D-04, -3.8D-03, -5.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.146204 4 O py 132 0.142332 5 O py
65 -0.135313 2 S dyz
Vector 22 Occ=2.000000D+00 E= 6.543690D-02
MO Center= -2.6D-02, -2.4D-02, 2.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.177177 3 O pz 104 0.162803 4 O pz
9 0.156501 1 O pz 133 0.157199 5 O pz
79 0.154275 3 O pz 108 0.151056 4 O pz
Vector 23 Occ=2.000000D+00 E= 1.386383D-01
MO Center= -2.5D-01, -2.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.262334 5 O px 131 0.260994 5 O px
12 -0.223470 1 O py 8 -0.222328 1 O py
127 0.179598 5 O px 13 0.166734 1 O pz
9 0.165882 1 O pz 4 -0.152990 1 O py
Vector 24 Occ=2.000000D+00 E= 1.386477D-01
MO Center= 2.8D-03, -4.5D-02, -4.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.194762 3 O px 73 -0.193769 3 O px
13 0.186155 1 O pz 9 0.185200 1 O pz
137 -0.178454 5 O pz 133 -0.177538 5 O pz
106 0.174780 4 O px 102 0.173888 4 O px
Vector 25 Occ=2.000000D+00 E= 1.386565D-01
MO Center= 2.4D-01, 2.7D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.245415 3 O py 74 0.244160 3 O py
108 0.242924 4 O pz 104 0.241679 4 O pz
70 0.168013 3 O py 100 0.166306 4 O pz
Vector 26 Occ=0.000000D+00 E= 3.029988D-01
MO Center= -3.2D-04, -3.0D-04, 3.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.728976 2 S s 35 4.020491 2 S s
14 -1.952058 1 O s 80 -1.952087 3 O s
109 -1.952093 4 O s 138 -1.952028 5 O s
34 -0.560486 2 S s 15 -0.465106 1 O px
61 -0.440604 2 S dxx 64 -0.440598 2 S dyy
Vector 27 Occ=0.000000D+00 E= 3.266421D-01
MO Center= -1.7D-01, 7.0D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.287052 2 S py 54 -1.434723 2 S pz
138 1.231000 5 O s 109 -0.952646 4 O s
52 0.631401 2 S px 80 -0.615707 3 O s
134 -0.533545 5 O s 82 -0.424539 3 O py
105 0.412869 4 O s 16 -0.398875 1 O py
Vector 28 Occ=0.000000D+00 E= 3.266423D-01
MO Center= 3.5D-01, 9.0D-02, -2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.677792 2 S px 14 1.428084 1 O s
138 -0.762511 5 O s 53 -0.718462 2 S py
10 -0.618923 1 O s 80 -0.524479 3 O s
110 -0.455403 4 O px 81 -0.423955 3 O px
139 -0.404367 5 O px 134 0.330405 5 O s
Vector 29 Occ=0.000000D+00 E= 3.266435D-01
MO Center= -1.9D-01, -1.6D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.372348 2 S pz 53 1.393141 2 S py
80 1.237624 3 O s 109 -1.121779 4 O s
76 -0.536532 3 O s 105 0.486313 4 O s
17 -0.413697 1 O pz 141 -0.368653 5 O pz
52 0.344386 2 S px 112 -0.326071 4 O pz
Vector 30 Occ=0.000000D+00 E= 4.532063D-01
MO Center= -6.7D-01, -6.9D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.932426 2 S px 14 3.530059 1 O s
138 -3.483583 5 O s 15 2.265956 1 O px
49 -2.092949 2 S py 50 1.746382 2 S pz
140 -1.717471 5 O py 141 1.463614 5 O pz
52 -0.683557 2 S px 110 -0.623491 4 O px
Vector 31 Occ=0.000000D+00 E= 4.532098D-01
MO Center= 2.2D-02, 1.4D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.280158 2 S py 109 -2.805797 4 O s
48 2.714582 2 S px 138 2.498538 5 O s
14 2.436483 1 O s 50 -2.181450 2 S pz
80 -2.130474 3 O s 15 1.564408 1 O px
111 1.518645 4 O py 83 -1.271337 3 O pz
Vector 32 Occ=0.000000D+00 E= 4.532138D-01
MO Center= 6.4D-01, 5.5D-01, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.882688 2 S pz 80 3.728311 3 O s
109 -3.251030 4 O s 49 2.783219 2 S py
83 2.215155 3 O pz 111 1.921865 4 O py
81 -0.979335 3 O px 110 0.926291 4 O px
54 -0.675050 2 S pz 17 -0.617242 1 O pz
Vector 33 Occ=0.000000D+00 E= 4.988698D-01
MO Center= 2.8D-04, 2.9D-04, -2.8D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.944473 2 S s 51 -3.133204 2 S s
14 0.917312 1 O s 80 0.916224 3 O s
109 0.916287 4 O s 138 0.917153 5 O s
10 -0.837004 1 O s 76 -0.837059 3 O s
105 -0.837044 4 O s 134 -0.837009 5 O s
Vector 34 Occ=0.000000D+00 E= 5.175338D-01
MO Center= -1.1D-04, -9.1D-05, 1.1D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.635688 1 O pz 81 0.632430 3 O px
140 -0.475591 5 O py 141 -0.447639 5 O pz
112 -0.432238 4 O pz 110 -0.427155 4 O px
111 0.314870 4 O py 13 -0.301965 1 O pz
77 -0.300462 3 O px 16 0.254201 1 O py
Vector 35 Occ=0.000000D+00 E= 5.175360D-01
MO Center= 7.8D-06, 4.8D-06, 5.7D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.668006 3 O py 16 0.635660 1 O py
139 0.611883 5 O px 110 -0.483698 4 O px
112 0.484180 4 O pz 78 0.317395 3 O py
141 -0.306080 5 O pz 12 -0.301942 1 O py
135 -0.290637 5 O px 17 -0.254160 1 O pz
center of mass
--------------
x = 0.00000073 y = 0.00000083 z = -0.00000074
moments of inertia (a.u.)
------------------
348.274161650211 0.003981411229 -0.004167583068
0.003981411229 348.284106398699 0.006951176731
-0.004167583068 0.006951176731 348.287210179498
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -25.000000 -25.000000 48.000000
1 1 0 0 -0.000029 -0.000032 -0.000032 0.000035
1 0 1 0 -0.000029 -0.000034 -0.000034 0.000040
1 0 0 1 0.000025 0.000030 0.000030 -0.000035
2 2 0 0 -38.223149 -62.662574 -62.662574 87.101998
2 1 1 0 0.000110 0.001050 0.001050 -0.001991
2 1 0 1 -0.000117 -0.001101 -0.001101 0.002084
2 0 2 0 -38.222889 -62.659957 -62.659957 87.097024
2 0 1 1 0.000164 0.001820 0.001820 -0.003477
2 0 0 2 -38.222835 -62.659153 -62.659153 87.095472
Line search:
step= 1.00 grad=-7.3D-06 hess= 3.1D-06 energy= -699.158421 mode=accept
new step= 1.00 predicted energy= -699.158421
--------
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 O 8.0000 -1.51216059 0.00003051 -0.00003306
2 S 16.0000 -0.00001936 -0.00001904 0.00001933
3 O 8.0000 0.50405721 -0.25589584 -1.40247299
4 O 8.0000 0.50405881 1.34254763 0.47957078
5 O 8.0000 0.50408561 -1.08664160 0.92289427
Atomic Mass
-----------
O 15.994910
S 31.972070
Effective nuclear repulsion energy (a.u.) 261.4678230558
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000348072 0.0000397231 -0.0000353516
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
Charge : -2
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: 153
number of shells: 59
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 10.0 434
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 284
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=b3lyp formula=S1O4 charge=-2 mult=1
Time after variat. SCF: 7.5
Time prior to 1st pass: 7.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45870392
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -699.1584207451 -9.61D+02 2.36D-06 6.69D-08 7.7
d= 0,ls=0.0,diis 2 -699.1584207324 1.27D-08 1.57D-06 2.15D-07 7.9
Total DFT energy = -699.158420732387
One electron energy = -1505.742346622672
Coulomb energy = 605.792278288546
Exchange-Corr. energy = -60.676175454016
Nuclear repulsion energy = 261.467823055755
Numeric. integr. density = 49.999997905934
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-5.669991D+00
MO Center= 1.6D-05, 4.6D-05, 4.3D-06, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.485869 2 S pz 40 0.480389 2 S py
38 0.260319 2 S pz 37 0.257383 2 S py
39 0.182210 2 S px
Vector 10 Occ=2.000000D+00 E=-7.196491D-01
MO Center= -1.4D-05, -1.4D-05, 1.6D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.436011 2 S s 33 -0.243264 2 S s
6 0.198117 1 O s 72 0.198105 3 O s
101 0.198107 4 O s 130 0.198117 5 O s
Vector 11 Occ=2.000000D+00 E=-5.623793D-01
MO Center= -4.0D-01, -4.3D-01, 3.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.381219 1 O s 130 -0.381915 5 O s
10 0.236017 1 O s 134 -0.236448 5 O s
Vector 12 Occ=2.000000D+00 E=-5.623683D-01
MO Center= 1.7D-03, 7.8D-02, 8.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.300672 4 O s 6 -0.269221 1 O s
130 -0.268521 5 O s 72 0.237077 3 O s
105 0.186147 4 O s 10 -0.166685 1 O s
134 -0.166252 5 O s
Vector 13 Occ=2.000000D+00 E=-5.623580D-01
MO Center= 3.9D-01, 3.5D-01, -4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.402723 3 O s 101 -0.357756 4 O s
76 0.249334 3 O s 105 -0.221497 4 O s
Vector 14 Occ=2.000000D+00 E=-1.728520D-01
MO Center= -5.8D-05, -5.7D-05, 5.9D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.489320 2 S s 33 -0.232482 2 S s
6 -0.206473 1 O s 72 -0.206454 3 O s
101 -0.206455 4 O s 130 -0.206472 5 O s
10 -0.202424 1 O s 76 -0.202399 3 O s
105 -0.202403 4 O s 134 -0.202424 5 O s
Vector 15 Occ=2.000000D+00 E=-6.732478D-02
MO Center= -3.0D-01, -3.1D-01, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.249804 2 S px 10 0.205356 1 O s
134 -0.202984 5 O s 7 -0.192707 1 O px
42 0.166777 2 S px 6 0.161938 1 O s
130 -0.160065 5 O s 132 0.152761 5 O py
Vector 16 Occ=2.000000D+00 E=-6.732004D-02
MO Center= 8.3D-03, 4.4D-02, 5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.203894 2 S py 45 0.173129 2 S px
105 -0.158502 4 O s
Vector 17 Occ=2.000000D+00 E=-6.731539D-02
MO Center= 2.9D-01, 2.7D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.242677 2 S pz 76 0.213891 3 O s
105 -0.193412 4 O s 75 -0.185682 3 O pz
46 0.183002 2 S py 103 -0.170226 4 O py
72 0.168681 3 O s 44 0.162013 2 S pz
101 -0.152527 4 O s
Vector 18 Occ=2.000000D+00 E= 5.273024D-02
MO Center= -1.0D-04, -9.7D-05, 1.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.178434 2 S dxz 73 0.178193 3 O px
9 0.174983 1 O pz 77 0.150074 3 O px
Vector 19 Occ=2.000000D+00 E= 5.273064D-02
MO Center= -2.4D-04, -2.5D-04, 2.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.189597 3 O py 131 0.183280 5 O px
62 -0.178459 2 S dxy 8 0.174999 1 O py
78 -0.159675 3 O py 104 0.153917 4 O pz
135 0.154373 5 O px
Vector 20 Occ=2.000000D+00 E= 6.542993D-02
MO Center= 2.7D-02, 2.8D-02, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.181939 1 O px 131 0.167683 5 O px
73 0.160650 3 O px 102 0.160644 4 O px
11 0.158340 1 O px 135 0.155221 5 O px
77 0.153632 3 O px 106 0.153629 4 O px
Vector 21 Occ=2.000000D+00 E= 6.543392D-02
MO Center= -4.7D-04, -3.8D-03, -5.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.146110 4 O py 132 0.142302 5 O py
65 -0.135360 2 S dyz
Vector 22 Occ=2.000000D+00 E= 6.543804D-02
MO Center= -2.6D-02, -2.4D-02, 2.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.177026 3 O pz 104 0.162694 4 O pz
9 0.156372 1 O pz 133 0.157058 5 O pz
79 0.154145 3 O pz 108 0.150946 4 O pz
Vector 23 Occ=2.000000D+00 E= 1.386394D-01
MO Center= -2.5D-01, -2.3D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.262533 5 O px 131 0.261193 5 O px
12 -0.222188 1 O py 8 -0.221054 1 O py
127 0.179736 5 O px 13 0.168565 1 O pz
9 0.167704 1 O pz 4 -0.152114 1 O py
Vector 24 Occ=2.000000D+00 E= 1.386463D-01
MO Center= -4.5D-04, -3.8D-02, -4.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.194204 3 O px 73 -0.193215 3 O px
13 0.185048 1 O pz 9 0.184101 1 O pz
106 0.176957 4 O px 137 -0.177332 5 O pz
102 0.176055 4 O px 133 -0.176423 5 O pz
Vector 25 Occ=2.000000D+00 E= 1.386527D-01
MO Center= 2.5D-01, 2.7D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.245895 3 O py 74 0.244640 3 O py
108 0.243391 4 O pz 104 0.242147 4 O pz
70 0.168344 3 O py 100 0.166628 4 O pz
Vector 26 Occ=0.000000D+00 E= 3.029983D-01
MO Center= -2.9D-04, -2.7D-04, 2.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.728974 2 S s 35 4.020504 2 S s
14 -1.952048 1 O s 80 -1.952101 3 O s
109 -1.952103 4 O s 138 -1.952016 5 O s
34 -0.560493 2 S s 15 -0.465108 1 O px
61 -0.440606 2 S dxx 64 -0.440601 2 S dyy
Vector 27 Occ=0.000000D+00 E= 3.266415D-01
MO Center= -1.1D-01, 1.9D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.156843 2 S py 54 -1.387610 2 S pz
138 1.090678 5 O s 52 1.053675 2 S px
109 -0.974024 4 O s 80 -0.679204 3 O s
14 0.561541 1 O s 134 -0.472731 5 O s
105 0.422142 4 O s 82 -0.404474 3 O py
Vector 28 Occ=0.000000D+00 E= 3.266419D-01
MO Center= 2.8D-01, 1.3D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.501376 2 S px 14 1.334069 1 O s
53 -1.195517 2 S py 138 -0.916517 5 O s
10 -0.578163 1 O s 80 -0.532171 3 O s
110 -0.445657 4 O px 134 0.397160 5 O s
81 -0.392556 3 O px 139 -0.360948 5 O px
Vector 29 Occ=0.000000D+00 E= 3.266427D-01
MO Center= -1.7D-01, -1.5D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.400078 2 S pz 53 1.267427 2 S py
80 1.200548 3 O s 109 -1.106418 4 O s
52 0.566309 2 S px 76 -0.520461 3 O s
105 0.479650 4 O s 17 -0.418536 1 O pz
138 -0.396169 5 O s 141 -0.358949 5 O pz
Vector 30 Occ=0.000000D+00 E= 4.532064D-01
MO Center= -6.8D-01, -6.8D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.947813 2 S px 14 3.543863 1 O s
138 -3.469274 5 O s 15 2.274838 1 O px
49 -2.077420 2 S py 50 1.730152 2 S pz
140 -1.711528 5 O py 141 1.459049 5 O pz
52 -0.686251 2 S px 110 -0.622558 4 O px
Vector 31 Occ=0.000000D+00 E= 4.532094D-01
MO Center= 3.2D-02, 1.3D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.285657 2 S py 109 -2.798483 4 O s
48 2.693037 2 S px 138 2.518582 5 O s
14 2.417159 1 O s 50 -2.199764 2 S pz
80 -2.138406 3 O s 15 1.552004 1 O px
111 1.512503 4 O py 83 -1.274498 3 O pz
Vector 32 Occ=0.000000D+00 E= 4.532130D-01
MO Center= 6.4D-01, 5.6D-01, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.879583 2 S pz 80 3.723479 3 O s
109 -3.257202 4 O s 49 2.788327 2 S py
83 2.212034 3 O pz 111 1.925576 4 O py
81 -0.979625 3 O px 110 0.926394 4 O px
54 -0.674561 2 S pz 17 -0.616733 1 O pz
Vector 33 Occ=0.000000D+00 E= 4.988710D-01
MO Center= 2.7D-04, 2.7D-04, -2.6D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.944769 2 S s 51 -3.133183 2 S s
14 0.917242 1 O s 80 0.916218 3 O s
109 0.916270 4 O s 138 0.917080 5 O s
10 -0.836994 1 O s 76 -0.837049 3 O s
105 -0.837035 4 O s 134 -0.837000 5 O s
Vector 34 Occ=0.000000D+00 E= 5.175338D-01
MO Center= -9.1D-05, -7.0D-05, 8.9D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.635667 1 O pz 81 0.632448 3 O px
140 -0.475576 5 O py 141 -0.447631 5 O pz
112 -0.432237 4 O pz 110 -0.427175 4 O px
111 0.314882 4 O py 13 -0.301961 1 O pz
77 -0.300466 3 O px 16 0.254202 1 O py
Vector 35 Occ=0.000000D+00 E= 5.175360D-01
MO Center= 1.2D-05, 9.3D-06, -2.5D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.668016 3 O py 16 0.635647 1 O py
139 0.611881 5 O px 110 -0.483703 4 O px
112 0.484187 4 O pz 78 0.317400 3 O py
141 -0.306058 5 O pz 12 -0.301937 1 O py
135 -0.290635 5 O px 17 -0.254170 1 O pz
center of mass
--------------
x = 0.00000073 y = 0.00000083 z = -0.00000074
moments of inertia (a.u.)
------------------
348.274161650211 0.003981411229 -0.004167583068
0.003981411229 348.284106398699 0.006951176731
-0.004167583068 0.006951176731 348.287210179498
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -25.000000 -25.000000 48.000000
1 1 0 0 -0.000063 -0.000049 -0.000049 0.000035
1 0 1 0 -0.000063 -0.000051 -0.000051 0.000040
1 0 0 1 0.000063 0.000049 0.000049 -0.000035
2 2 0 0 -38.223547 -62.662772 -62.662772 87.101998
2 1 1 0 0.000073 0.001032 0.001032 -0.001991
2 1 0 1 -0.000076 -0.001080 -0.001080 0.002084
2 0 2 0 -38.223375 -62.660199 -62.660199 87.097024
2 0 1 1 0.000090 0.001783 0.001783 -0.003477
2 0 0 2 -38.223365 -62.659418 -62.659418 87.095472
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
charge = -2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857569 0.000058 -0.000062 0.000121 0.000011 -0.000011
2 S -0.000037 -0.000036 0.000037 -0.000021 -0.000020 0.000020
3 O 0.952530 -0.483573 -2.650290 -0.000037 0.000034 0.000124
4 O 0.952533 2.537047 0.906257 -0.000036 -0.000114 -0.000055
5 O 0.952584 -2.053455 1.744017 -0.000026 0.000089 -0.000077
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.31 |
----------------------------------------
| WALL | 0.00 | 0.48 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -699.15842073 -4.4D-06 0.00013 0.00008 0.00095 0.00195 26.8
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 1.51214 -0.00012
2 Stretch 2 3 1.51213 -0.00013
3 Stretch 2 4 1.51213 -0.00013
4 Stretch 2 5 1.51214 -0.00012
5 Bend 1 2 3 109.47088 -0.00000
6 Bend 1 2 4 109.47146 0.00000
7 Bend 1 2 5 109.47627 0.00002
8 Bend 3 2 4 109.46648 -0.00002
9 Bend 3 2 5 109.47094 -0.00000
10 Bend 4 2 5 109.47129 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
Charge : -2
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: 153
number of shells: 59
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 10.0 434
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 284
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=b3lyp formula=S1O4 charge=-2 mult=1
Time after variat. SCF: 8.5
Time prior to 1st pass: 8.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45870392
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -699.1584207783 -9.61D+02 5.64D-06 4.51D-07 8.7
d= 0,ls=0.0,diis 2 -699.1584208336 -5.54D-08 2.64D-06 1.31D-07 8.9
Total DFT energy = -699.158420833644
One electron energy = -1505.691753027843
Coulomb energy = 605.765781707526
Exchange-Corr. energy = -60.675556820862
Nuclear repulsion energy = 261.443107307536
Numeric. integr. density = 49.999997925036
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-5.670047D+00
MO Center= 7.4D-05, 8.3D-05, -6.5D-05, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.531209 2 S pz 40 0.463069 2 S py
38 0.284611 2 S pz 37 0.248103 2 S py
Vector 10 Occ=2.000000D+00 E=-7.196024D-01
MO Center= -5.7D-05, -5.8D-05, 6.5D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.436056 2 S s 33 -0.243258 2 S s
6 0.198141 1 O s 72 0.198086 3 O s
101 0.198094 4 O s 130 0.198143 5 O s
Vector 11 Occ=2.000000D+00 E=-5.623688D-01
MO Center= -3.8D-01, -4.4D-01, 3.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.386495 5 O s 6 0.376543 1 O s
134 -0.239297 5 O s 10 0.233135 1 O s
Vector 12 Occ=2.000000D+00 E=-5.623602D-01
MO Center= -1.6D-02, 1.0D-01, 8.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.305489 4 O s 6 -0.275298 1 O s
130 -0.261696 5 O s 72 0.231550 3 O s
105 0.189148 4 O s 10 -0.170443 1 O s
134 -0.162021 5 O s
Vector 13 Occ=2.000000D+00 E=-5.623522D-01
MO Center= 3.9D-01, 3.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.405890 3 O s 101 -0.353665 4 O s
76 0.251301 3 O s 105 -0.218967 4 O s
Vector 14 Occ=2.000000D+00 E=-1.729198D-01
MO Center= -5.0D-05, -4.9D-05, 5.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.489392 2 S s 33 -0.232510 2 S s
6 -0.206478 1 O s 72 -0.206473 3 O s
101 -0.206473 4 O s 130 -0.206477 5 O s
10 -0.202419 1 O s 76 -0.202406 3 O s
105 -0.202408 4 O s 134 -0.202419 5 O s
Vector 15 Occ=2.000000D+00 E=-6.734432D-02
MO Center= -3.0D-01, -3.1D-01, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.249889 2 S px 10 0.205369 1 O s
134 -0.202909 5 O s 7 -0.192753 1 O px
42 0.166822 2 S px 6 0.161956 1 O s
130 -0.160014 5 O s 132 0.152774 5 O py
Vector 16 Occ=2.000000D+00 E=-6.733863D-02
MO Center= 8.7D-03, 4.7D-02, 6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.204890 2 S py 45 0.172999 2 S px
105 -0.159450 4 O s
Vector 17 Occ=2.000000D+00 E=-6.733300D-02
MO Center= 2.9D-01, 2.6D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.243385 2 S pz 76 0.214526 3 O s
105 -0.192589 4 O s 75 -0.186283 3 O pz
46 0.182033 2 S py 72 0.169181 3 O s
103 -0.169600 4 O py 44 0.162477 2 S pz
101 -0.151873 4 O s
Vector 18 Occ=2.000000D+00 E= 5.272426D-02
MO Center= -1.1D-04, -9.5D-05, 2.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.179706 2 S dxz 73 0.178949 3 O px
9 0.176269 1 O pz 77 0.150719 3 O px
Vector 19 Occ=2.000000D+00 E= 5.272461D-02
MO Center= -6.7D-04, -6.8D-04, 6.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.190181 3 O py 131 0.182797 5 O px
62 -0.179755 2 S dxy 8 0.176346 1 O py
78 -0.160176 3 O py 135 0.153972 5 O px
104 0.152360 4 O pz
Vector 20 Occ=2.000000D+00 E= 6.541778D-02
MO Center= -2.6D-02, -2.2D-02, 3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.179594 3 O pz 104 0.164843 4 O pz
133 0.159543 5 O pz 9 0.158646 1 O pz
79 0.156353 3 O pz 108 0.153105 4 O pz
13 0.151748 1 O pz 137 0.151946 5 O pz
Vector 21 Occ=2.000000D+00 E= 6.542177D-02
MO Center= 1.2D-03, -5.8D-03, -7.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.148235 4 O py 132 0.143576 5 O py
65 -0.134157 2 S dyz
Vector 22 Occ=2.000000D+00 E= 6.542568D-02
MO Center= 2.5D-02, 2.8D-02, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.179584 1 O px 131 0.165681 5 O px
73 0.158501 3 O px 102 0.158497 4 O px
11 0.156296 1 O px 135 0.153245 5 O px
77 0.151654 3 O px 106 0.151642 4 O px
Vector 23 Occ=2.000000D+00 E= 1.386027D-01
MO Center= -2.5D-01, -2.3D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.262706 5 O px 131 0.261371 5 O px
12 -0.221212 1 O py 8 -0.220090 1 O py
127 0.179861 5 O px 13 0.169970 1 O pz
9 0.169108 1 O pz 4 -0.151454 1 O py
Vector 24 Occ=2.000000D+00 E= 1.386065D-01
MO Center= 1.9D-03, -3.3D-02, -3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.192546 3 O px 73 -0.191568 3 O px
13 0.182904 1 O pz 9 0.181973 1 O pz
106 0.178043 4 O px 102 0.177139 4 O px
137 -0.177169 5 O pz 133 -0.176267 5 O pz
Vector 25 Occ=2.000000D+00 E= 1.386098D-01
MO Center= 2.4D-01, 2.7D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.245282 3 O py 74 0.244035 3 O py
108 0.243375 4 O pz 104 0.242137 4 O pz
70 0.167931 3 O py 100 0.166625 4 O pz
Vector 26 Occ=0.000000D+00 E= 3.029897D-01
MO Center= 8.4D-05, 9.2D-05, -1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.728826 2 S s 35 4.019885 2 S s
14 -1.952052 1 O s 80 -1.951803 3 O s
109 -1.951834 4 O s 138 -1.952032 5 O s
34 -0.560388 2 S s 15 -0.465214 1 O px
61 -0.440550 2 S dxx 64 -0.440556 2 S dyy
Vector 27 Occ=0.000000D+00 E= 3.266391D-01
MO Center= -1.0D-01, 5.2D-03, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.149359 2 S py 54 -1.350561 2 S pz
52 1.115290 2 S px 138 1.065134 5 O s
109 -0.987467 4 O s 80 -0.672196 3 O s
14 0.594938 1 O s 134 -0.461632 5 O s
105 0.427925 4 O s 82 -0.402895 3 O py
Vector 28 Occ=0.000000D+00 E= 3.266396D-01
MO Center= 2.3D-01, 1.1D-01, -5.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.360670 2 S px 53 -1.420504 2 S py
14 1.258747 1 O s 138 -0.862452 5 O s
80 -0.701984 3 O s 10 -0.545613 1 O s
110 -0.436777 4 O px 134 0.373862 5 O s
81 -0.353962 3 O px 139 -0.340801 5 O px
Vector 29 Occ=0.000000D+00 E= 3.266401D-01
MO Center= -1.3D-01, -1.1D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.401432 2 S pz 80 1.114756 3 O s
109 -1.057633 4 O s 53 1.024744 2 S py
52 0.933187 2 S px 138 -0.554749 5 O s
14 0.497510 1 O s 76 -0.483029 3 O s
105 0.458283 4 O s 17 -0.418798 1 O pz
Vector 30 Occ=0.000000D+00 E= 4.531859D-01
MO Center= 6.4D-01, 5.5D-01, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.861003 2 S pz 80 3.729288 3 O s
109 -3.248549 4 O s 49 2.808956 2 S py
83 2.219617 3 O pz 111 1.916004 4 O py
81 -0.971076 3 O px 110 0.934154 4 O px
54 -0.671220 2 S pz 17 -0.613752 1 O pz
Vector 31 Occ=0.000000D+00 E= 4.531868D-01
MO Center= -3.5D-02, 1.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.215314 2 S py 48 2.835347 2 S px
109 -2.806183 4 O s 14 2.544824 1 O s
138 2.387536 5 O s 50 -2.121198 2 S pz
80 -2.125242 3 O s 15 1.633838 1 O px
111 1.530152 4 O py 83 -1.277835 3 O pz
Vector 32 Occ=0.000000D+00 E= 4.531884D-01
MO Center= -6.1D-01, -7.2D-01, 6.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.839829 2 S px 138 -3.560388 5 O s
14 3.446102 1 O s 15 2.213008 1 O px
49 -2.156328 2 S py 50 1.864057 2 S pz
140 -1.753407 5 O py 141 1.484021 5 O pz
52 -0.667857 2 S px 81 -0.630992 3 O px
Vector 33 Occ=0.000000D+00 E= 4.987983D-01
MO Center= -1.9D-04, -1.8D-04, 2.2D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.935253 2 S s 51 -3.134967 2 S s
14 0.918383 1 O s 80 0.918988 3 O s
109 0.918844 4 O s 138 0.918214 5 O s
10 -0.837533 1 O s 76 -0.837530 3 O s
105 -0.837521 4 O s 134 -0.837541 5 O s
Vector 34 Occ=0.000000D+00 E= 5.175247D-01
MO Center= 1.3D-05, 3.5D-05, 5.4D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.635650 1 O pz 81 0.632556 3 O px
140 -0.475514 5 O py 141 -0.447399 5 O pz
112 -0.432468 4 O pz 110 -0.427049 4 O px
111 0.314871 4 O py 13 -0.301975 1 O pz
77 -0.300504 3 O px 16 0.253888 1 O py
Vector 35 Occ=0.000000D+00 E= 5.175269D-01
MO Center= -6.4D-05, -6.7D-05, 5.1D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.668104 3 O py 16 0.635667 1 O py
139 0.611691 5 O px 110 -0.483852 4 O px
112 0.484048 4 O pz 78 0.317350 3 O py
141 -0.306255 5 O pz 12 -0.302011 1 O py
135 -0.290661 5 O px 17 -0.253902 1 O pz
center of mass
--------------
x = 0.00001637 y = 0.00001617 z = -0.00001687
moments of inertia (a.u.)
------------------
348.355670280782 -0.003790953885 0.004011804451
-0.003790953885 348.346423104531 -0.008367335930
0.004011804451 -0.008367335930 348.340944878388
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -25.000000 -25.000000 48.000000
1 1 0 0 0.000227 -0.000280 -0.000280 0.000786
1 0 1 0 0.000220 -0.000278 -0.000278 0.000776
1 0 0 1 -0.000234 0.000288 0.000288 -0.000810
2 2 0 0 -38.224764 -62.667700 -62.667700 87.110637
2 1 1 0 0.000087 -0.000905 -0.000905 0.001896
2 1 0 1 -0.000092 0.000957 0.000957 -0.002007
2 0 2 0 -38.224537 -62.669899 -62.669899 87.115262
2 0 1 1 0.000119 -0.002033 -0.002033 0.004185
2 0 0 2 -38.224520 -62.671261 -62.671261 87.118002
Line search:
step= 1.00 grad=-1.5D-07 hess= 5.1D-08 energy= -699.158421 mode=accept
new step= 1.00 predicted energy= -699.158421
--------
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 O 8.0000 -1.51224800 -0.00001542 0.00001526
2 S 16.0000 0.00003034 0.00002970 -0.00003191
3 O 8.0000 0.50409700 -0.25598525 -1.40266465
4 O 8.0000 0.50409007 1.34270834 0.47969282
5 O 8.0000 0.50405225 -1.08671570 0.92296681
Atomic Mass
-----------
O 15.994910
S 31.972070
Effective nuclear repulsion energy (a.u.) 261.4431073075
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0007862599 0.0007764897 -0.0008099588
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
Charge : -2
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: 153
number of shells: 59
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 10.0 434
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 284
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=b3lyp formula=S1O4 charge=-2 mult=1
Time after variat. SCF: 9.0
Time prior to 1st pass: 9.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45870392
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -699.1584208297 -9.61D+02 4.51D-06 1.77D-07 9.2
d= 0,ls=0.0,diis 2 -699.1584207757 5.40D-08 3.09D-06 7.95D-07 9.4
Total DFT energy = -699.158420775653
One electron energy = -1505.691741028483
Coulomb energy = 605.765727264706
Exchange-Corr. energy = -60.675514319412
Nuclear repulsion energy = 261.443107307536
Numeric. integr. density = 49.999997924944
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-5.670044D+00
MO Center= -3.5D-05, 3.1D-05, -9.1D-06, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.642687 2 S px 36 0.344339 2 S px
41 0.292694 2 S pz 38 0.156819 2 S pz
Vector 10 Occ=2.000000D+00 E=-7.195898D-01
MO Center= 1.4D-05, 1.2D-05, -1.0D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.436061 2 S s 33 -0.243260 2 S s
6 0.198111 1 O s 72 0.198114 3 O s
101 0.198114 4 O s 130 0.198113 5 O s
Vector 11 Occ=2.000000D+00 E=-5.623535D-01
MO Center= 4.0D-01, 3.5D-01, -4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.403497 3 O s 101 -0.356780 4 O s
76 0.249819 3 O s 105 -0.220896 4 O s
Vector 12 Occ=2.000000D+00 E=-5.623444D-01
MO Center= 1.6D-02, 7.3D-02, 9.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.301846 4 O s 130 -0.273261 5 O s
6 -0.264308 1 O s 72 0.235724 3 O s
105 0.186892 4 O s 134 -0.169185 5 O s
10 -0.163642 1 O s
Vector 13 Occ=2.000000D+00 E=-5.623363D-01
MO Center= -4.1D-01, -4.2D-01, 3.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.384857 1 O s 130 -0.378235 5 O s
10 0.238286 1 O s 134 -0.234187 5 O s
Vector 14 Occ=2.000000D+00 E=-1.729062D-01
MO Center= 5.2D-05, 5.1D-05, -5.6D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.489395 2 S s 33 -0.232511 2 S s
6 -0.206467 1 O s 72 -0.206485 3 O s
101 -0.206482 4 O s 130 -0.206467 5 O s
10 -0.202408 1 O s 76 -0.202426 3 O s
105 -0.202424 4 O s 134 -0.202409 5 O s
Vector 15 Occ=2.000000D+00 E=-6.732821D-02
MO Center= 2.9D-01, 2.3D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.248935 2 S pz 76 0.219506 3 O s
75 -0.190656 3 O pz 105 -0.186040 4 O s
46 0.173684 2 S py 72 0.173105 3 O s
44 0.166186 2 S pz 103 -0.164593 4 O py
Vector 16 Occ=2.000000D+00 E=-6.732473D-02
MO Center= -1.7D-02, 9.0D-02, 7.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.207381 2 S py 45 0.180794 2 S px
105 -0.166980 4 O s
Vector 17 Occ=2.000000D+00 E=-6.732154D-02
MO Center= -2.7D-01, -3.2D-01, 2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.243833 2 S px 134 -0.207773 5 O s
10 0.200386 1 O s 7 -0.188056 1 O px
130 -0.163851 5 O s 42 0.162774 2 S px
6 0.158027 1 O s 132 0.155016 5 O py
Vector 18 Occ=2.000000D+00 E= 5.273908D-02
MO Center= 8.9D-05, 8.1D-05, -9.0D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.179193 2 S dxz 73 0.178725 3 O px
9 0.175721 1 O pz 77 0.150538 3 O px
Vector 19 Occ=2.000000D+00 E= 5.273943D-02
MO Center= 1.3D-04, 1.2D-04, -1.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.190058 3 O py 131 0.182915 5 O px
62 -0.179178 2 S dxy 8 0.175718 1 O py
78 -0.160090 3 O py 135 0.154059 5 O px
104 0.153032 4 O pz
Vector 20 Occ=2.000000D+00 E= 6.543239D-02
MO Center= -2.6D-02, -2.2D-02, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.179507 3 O pz 104 0.164811 4 O pz
133 0.159458 5 O pz 9 0.158571 1 O pz
79 0.156282 3 O pz 108 0.153075 4 O pz
13 0.151678 1 O pz 137 0.151870 5 O pz
Vector 21 Occ=2.000000D+00 E= 6.543684D-02
MO Center= 3.0D-04, -6.6D-03, -6.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.148156 4 O py 132 0.143598 5 O py
65 -0.134073 2 S dyz
Vector 22 Occ=2.000000D+00 E= 6.544122D-02
MO Center= 2.5D-02, 2.9D-02, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.179695 1 O px 131 0.165720 5 O px
73 0.158598 3 O px 102 0.158614 4 O px
11 0.156392 1 O px 135 0.153286 5 O px
77 0.151748 3 O px 106 0.151752 4 O px
Vector 23 Occ=2.000000D+00 E= 1.386172D-01
MO Center= 2.4D-01, 2.7D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.246023 3 O py 74 0.244771 3 O py
108 0.242677 4 O pz 104 0.241441 4 O pz
70 0.168437 3 O py 100 0.166146 4 O pz
Vector 24 Occ=2.000000D+00 E= 1.386230D-01
MO Center= -1.3D-03, -6.8D-02, -7.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.199597 3 O px 73 -0.198578 3 O px
13 0.193041 1 O pz 9 0.192058 1 O pz
137 -0.179855 5 O pz 133 -0.178939 5 O pz
106 0.169185 4 O px 102 0.168321 4 O px
Vector 25 Occ=2.000000D+00 E= 1.386285D-01
MO Center= -2.4D-01, -2.0D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.261372 5 O px 131 0.260039 5 O px
12 -0.227876 1 O py 8 -0.226716 1 O py
127 0.178943 5 O px 13 0.159925 1 O pz
9 0.159110 1 O pz 4 -0.156013 1 O py
106 -0.151578 4 O px 102 -0.150805 4 O px
Vector 26 Occ=0.000000D+00 E= 3.029915D-01
MO Center= 2.6D-04, 2.7D-04, -2.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.728855 2 S s 35 4.019914 2 S s
14 -1.952009 1 O s 80 -1.951888 3 O s
109 -1.951903 4 O s 138 -1.951988 5 O s
34 -0.560395 2 S s 15 -0.465214 1 O px
61 -0.440553 2 S dxx 64 -0.440560 2 S dyy
Vector 27 Occ=0.000000D+00 E= 3.266410D-01
MO Center= -6.9D-02, -1.7D-02, -9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.078790 2 S py 54 -1.308026 2 S pz
52 1.286630 2 S px 109 -0.991554 4 O s
138 0.993950 5 O s 14 0.686445 1 O s
80 -0.687838 3 O s 105 0.429750 4 O s
134 -0.430727 5 O s 82 -0.391236 3 O py
Vector 28 Occ=0.000000D+00 E= 3.266414D-01
MO Center= -5.1D-02, -6.5D-02, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.833340 2 S py 54 1.557653 2 S pz
52 -1.378563 2 S px 80 1.181285 3 O s
109 -0.886857 4 O s 14 -0.735140 1 O s
76 -0.511873 3 O s 138 0.440441 5 O s
105 0.384249 4 O s 141 -0.337922 5 O pz
Vector 29 Occ=0.000000D+00 E= 3.266419D-01
MO Center= 1.2D-01, 8.2D-02, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.032667 2 S px 54 1.884309 2 S pz
14 1.083760 1 O s 138 -1.002208 5 O s
109 -0.645970 4 O s 80 0.564347 3 O s
10 -0.469786 1 O s 134 0.434429 5 O s
81 -0.400820 3 O px 17 -0.328618 1 O pz
Vector 30 Occ=0.000000D+00 E= 4.531862D-01
MO Center= 6.4D-01, 5.6D-01, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.860589 2 S pz 80 3.721023 3 O s
109 -3.259406 4 O s 49 2.812201 2 S py
83 2.213481 3 O pz 111 1.923417 4 O py
81 -0.973305 3 O px 110 0.932678 4 O px
54 -0.671206 2 S pz 17 -0.613664 1 O pz
Vector 31 Occ=0.000000D+00 E= 4.531892D-01
MO Center= -1.7D-02, 1.5D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.226193 2 S py 48 2.797017 2 S px
109 -2.793586 4 O s 14 2.510538 1 O s
138 2.424817 5 O s 50 -2.155311 2 S pz
80 -2.140427 3 O s 15 1.611722 1 O px
111 1.519361 4 O py 83 -1.284054 3 O pz
Vector 32 Occ=0.000000D+00 E= 4.531927D-01
MO Center= -6.2D-01, -7.1D-01, 6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.869970 2 S px 138 -3.534926 5 O s
14 3.473196 1 O s 15 2.230347 1 O px
49 -2.135736 2 S py 50 1.825279 2 S pz
140 -1.741644 5 O py 141 1.477415 5 O pz
52 -0.673029 2 S px 81 -0.625388 3 O px
Vector 33 Occ=0.000000D+00 E= 4.988025D-01
MO Center= -2.7D-04, -2.5D-04, 3.0D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.935750 2 S s 51 -3.134856 2 S s
14 0.918119 1 O s 80 0.919057 3 O s
109 0.918873 4 O s 138 0.917948 5 O s
10 -0.837498 1 O s 76 -0.837492 3 O s
105 -0.837485 4 O s 134 -0.837505 5 O s
Vector 34 Occ=0.000000D+00 E= 5.175281D-01
MO Center= 1.0D-04, 1.2D-04, -7.7D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.635573 1 O pz 81 0.632641 3 O px
140 -0.475454 5 O py 141 -0.447349 5 O pz
112 -0.432499 4 O pz 110 -0.427107 4 O px
111 0.314914 4 O py 13 -0.301963 1 O pz
77 -0.300523 3 O px 16 0.253857 1 O py
Vector 35 Occ=0.000000D+00 E= 5.175303D-01
MO Center= -3.4D-05, -3.7D-05, 1.1D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.668167 3 O py 16 0.635610 1 O py
139 0.611655 5 O px 110 -0.483896 4 O px
112 0.484073 4 O pz 78 0.317372 3 O py
141 -0.306200 5 O pz 12 -0.301998 1 O py
135 -0.290650 5 O px 17 -0.253897 1 O pz
center of mass
--------------
x = 0.00001637 y = 0.00001617 z = -0.00001687
moments of inertia (a.u.)
------------------
348.355670280782 -0.003790953885 0.004011804451
-0.003790953885 348.346423104531 -0.008367335930
0.004011804451 -0.008367335930 348.340944878388
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -25.000000 -25.000000 48.000000
1 1 0 0 0.000071 -0.000358 -0.000358 0.000786
1 0 1 0 0.000067 -0.000355 -0.000355 0.000776
1 0 0 1 -0.000071 0.000370 0.000370 -0.000810
2 2 0 0 -38.225084 -62.667860 -62.667860 87.110637
2 1 1 0 -0.000021 -0.000959 -0.000959 0.001896
2 1 0 1 0.000023 0.001015 0.001015 -0.002007
2 0 2 0 -38.225126 -62.670194 -62.670194 87.115262
2 0 1 1 -0.000096 -0.002140 -0.002140 0.004185
2 0 0 2 -38.225230 -62.671616 -62.671616 87.118002
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
charge = -2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000008 -0.000010 0.000010
2 S 0.000057 0.000056 -0.000060 0.000019 0.000019 -0.000020
3 O 0.952605 -0.483742 -2.650652 -0.000004 -0.000014 -0.000005
4 O 0.952592 2.537351 0.906488 -0.000006 0.000002 0.000015
5 O 0.952521 -2.053595 1.744154 -0.000017 0.000003 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.30 |
----------------------------------------
| WALL | 0.00 | 0.49 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -699.15842078 -4.3D-08 0.00002 0.00001 0.00017 0.00036 28.8
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 1.51228 -0.00001
2 Stretch 2 3 1.51228 0.00001
3 Stretch 2 4 1.51228 0.00000
4 Stretch 2 5 1.51228 -0.00001
5 Bend 1 2 3 109.47153 0.00000
6 Bend 1 2 4 109.47085 -0.00000
7 Bend 1 2 5 109.46594 -0.00002
8 Bend 3 2 4 109.47680 0.00002
9 Bend 3 2 5 109.47158 0.00000
10 Bend 4 2 5 109.47063 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -699.15842078 -4.3D-08 0.00002 0.00001 0.00017 0.00036 28.8
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 1.51228 -0.00001
2 Stretch 2 3 1.51228 0.00001
3 Stretch 2 4 1.51228 0.00000
4 Stretch 2 5 1.51228 -0.00001
5 Bend 1 2 3 109.47153 0.00000
6 Bend 1 2 4 109.47085 -0.00000
7 Bend 1 2 5 109.46594 -0.00002
8 Bend 3 2 4 109.47680 0.00002
9 Bend 3 2 5 109.47158 0.00000
10 Bend 4 2 5 109.47063 -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 O 8.0000 -1.51224800 -0.00001542 0.00001526
2 S 16.0000 0.00003034 0.00002970 -0.00003191
3 O 8.0000 0.50409700 -0.25598525 -1.40266465
4 O 8.0000 0.50409007 1.34270834 0.47969282
5 O 8.0000 0.50405225 -1.08671570 0.92296681
Atomic Mass
-----------
O 15.994910
S 31.972070
Effective nuclear repulsion energy (a.u.) 261.4431073075
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0007862599 0.0007764897 -0.0008099588
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 1.51228 0.03805
2 Stretch 2 3 1.51228 0.03804
3 Stretch 2 4 1.51228 0.03804
4 Stretch 2 5 1.51228 0.03804
5 Bend 1 2 3 109.47153 0.00114
6 Bend 1 2 4 109.47085 -0.00009
7 Bend 1 2 5 109.46594 -0.01138
8 Bend 3 2 4 109.47680 0.00972
9 Bend 3 2 5 109.47158 0.00086
10 Bend 4 2 5 109.47063 -0.00026
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 O | 2.85779 | 1.51228
3 O | 2 S | 2.85780 | 1.51228
4 O | 2 S | 2.85780 | 1.51228
5 O | 2 S | 2.85779 | 1.51228
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 S | 3 O | 109.47
1 O | 2 S | 4 O | 109.47
1 O | 2 S | 5 O | 109.47
3 O | 2 S | 4 O | 109.48
3 O | 2 S | 5 O | 109.47
4 O | 2 S | 5 O | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 8.2s wall: 11.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
Charge : -2
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: 153
number of shells: 59
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 10.0 434
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 284
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=b3lyp formula=S1O4 charge=-2 mult=1
Time after variat. SCF: 10.0
Time prior to 1st pass: 10.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45870392
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -699.1584208447 -9.61D+02 4.74D-07 2.96D-09 10.2
d= 0,ls=0.0,diis 2 -699.1584208444 3.29D-10 3.13D-07 9.14D-09 10.4
Total DFT energy = -699.158420844367
One electron energy = -1505.692993230059
Coulomb energy = 605.767186834523
Exchange-Corr. energy = -60.675721756366
Nuclear repulsion energy = 261.443107307536
Numeric. integr. density = 49.999997925028
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-5.670047D+00
MO Center= -3.9D-05, 1.3D-05, -6.1D-06, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.654131 2 S px 36 0.350470 2 S px
41 0.258260 2 S pz
Vector 10 Occ=2.000000D+00 E=-7.195938D-01
MO Center= 1.7D-05, 1.5D-05, -1.3D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.436061 2 S s 33 -0.243260 2 S s
6 0.198111 1 O s 72 0.198115 3 O s
101 0.198116 4 O s 130 0.198112 5 O s
Vector 11 Occ=2.000000D+00 E=-5.623586D-01
MO Center= 3.9D-01, 3.5D-01, -4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.403587 3 O s 101 -0.356670 4 O s
76 0.249874 3 O s 105 -0.220827 4 O s
Vector 12 Occ=2.000000D+00 E=-5.623488D-01
MO Center= 1.5D-02, 7.4D-02, 9.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.301978 4 O s 130 -0.272759 5 O s
6 -0.264803 1 O s 72 0.235583 3 O s
105 0.186973 4 O s 134 -0.168874 5 O s
10 -0.163948 1 O s
Vector 13 Occ=2.000000D+00 E=-5.623400D-01
MO Center= -4.1D-01, -4.2D-01, 3.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.384501 1 O s 130 -0.378606 5 O s
10 0.238065 1 O s 134 -0.234416 5 O s
Vector 14 Occ=2.000000D+00 E=-1.729100D-01
MO Center= 5.6D-05, 5.5D-05, -6.0D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.489395 2 S s 33 -0.232511 2 S s
6 -0.206467 1 O s 72 -0.206486 3 O s
101 -0.206483 4 O s 130 -0.206467 5 O s
10 -0.202407 1 O s 76 -0.202426 3 O s
105 -0.202424 4 O s 134 -0.202408 5 O s
Vector 15 Occ=2.000000D+00 E=-6.733229D-02
MO Center= 2.9D-01, 2.4D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.248579 2 S pz 76 0.219180 3 O s
75 -0.190368 3 O pz 105 -0.186494 4 O s
46 0.174249 2 S py 72 0.172848 3 O s
44 0.165949 2 S pz 103 -0.164946 4 O py
Vector 16 Occ=2.000000D+00 E=-6.732838D-02
MO Center= -1.5D-02, 8.7D-02, 7.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.207263 2 S py 45 0.180224 2 S px
105 -0.166483 4 O s
Vector 17 Occ=2.000000D+00 E=-6.732478D-02
MO Center= -2.7D-01, -3.2D-01, 2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.244295 2 S px 134 -0.207419 5 O s
10 0.200766 1 O s 7 -0.188412 1 O px
42 0.163082 2 S px 130 -0.163573 5 O s
6 0.158327 1 O s 132 0.154856 5 O py
Vector 18 Occ=2.000000D+00 E= 5.273522D-02
MO Center= 9.8D-05, 8.8D-05, -1.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.179190 2 S dxz 73 0.178727 3 O px
9 0.175716 1 O pz 77 0.150540 3 O px
Vector 19 Occ=2.000000D+00 E= 5.273557D-02
MO Center= 1.6D-04, 1.6D-04, -1.6D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.190063 3 O py 131 0.182912 5 O px
62 -0.179172 2 S dxy 8 0.175710 1 O py
78 -0.160094 3 O py 135 0.154056 5 O px
104 0.153039 4 O pz
Vector 20 Occ=2.000000D+00 E= 6.542853D-02
MO Center= -2.6D-02, -2.2D-02, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.179501 3 O pz 104 0.164808 4 O pz
133 0.159452 5 O pz 9 0.158566 1 O pz
79 0.156276 3 O pz 108 0.153071 4 O pz
13 0.151672 1 O pz 137 0.151864 5 O pz
Vector 21 Occ=2.000000D+00 E= 6.543300D-02
MO Center= 2.6D-04, -6.7D-03, -6.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.148151 4 O py 132 0.143599 5 O py
65 -0.134070 2 S dyz
Vector 22 Occ=2.000000D+00 E= 6.543740D-02
MO Center= 2.5D-02, 2.9D-02, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.179703 1 O px 131 0.165724 5 O px
73 0.158605 3 O px 102 0.158622 4 O px
11 0.156398 1 O px 135 0.153290 5 O px
77 0.151754 3 O px 106 0.151759 4 O px
Vector 23 Occ=2.000000D+00 E= 1.386126D-01
MO Center= 2.4D-01, 2.7D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.245998 3 O py 74 0.244747 3 O py
108 0.242690 4 O pz 104 0.241454 4 O pz
70 0.168421 3 O py 100 0.166156 4 O pz
Vector 24 Occ=2.000000D+00 E= 1.386187D-01
MO Center= -1.1D-03, -6.7D-02, -7.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.199408 3 O px 73 -0.198391 3 O px
13 0.192775 1 O pz 9 0.191794 1 O pz
137 -0.179801 5 O pz 133 -0.178886 5 O pz
106 0.169418 4 O px 102 0.168553 4 O px
Vector 25 Occ=2.000000D+00 E= 1.386247D-01
MO Center= -2.4D-01, -2.0D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.261421 5 O px 131 0.260089 5 O px
12 -0.227709 1 O py 8 -0.226550 1 O py
127 0.178978 5 O px 13 0.160203 1 O pz
9 0.159387 1 O pz 4 -0.155899 1 O py
106 -0.151340 4 O px 102 -0.150568 4 O px
Vector 26 Occ=0.000000D+00 E= 3.029909D-01
MO Center= 2.6D-04, 2.7D-04, -3.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.728847 2 S s 35 4.019906 2 S s
14 -1.952003 1 O s 80 -1.951885 3 O s
109 -1.951900 4 O s 138 -1.951982 5 O s
34 -0.560393 2 S s 15 -0.465213 1 O px
61 -0.440552 2 S dxx 64 -0.440559 2 S dyy
Vector 27 Occ=0.000000D+00 E= 3.266405D-01
MO Center= -6.8D-02, -1.9D-02, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.077129 2 S py 54 -1.302112 2 S pz
52 1.295275 2 S px 109 -0.993302 4 O s
138 0.989856 5 O s 14 0.691058 1 O s
80 -0.686596 3 O s 105 0.430508 4 O s
134 -0.428950 5 O s 82 -0.390894 3 O py
Vector 28 Occ=0.000000D+00 E= 3.266409D-01
MO Center= -6.7D-02, -7.6D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.830469 2 S py 54 1.627953 2 S pz
52 -1.298847 2 S px 80 1.201634 3 O s
109 -0.911568 4 O s 14 -0.692638 1 O s
76 -0.520690 3 O s 138 0.402294 5 O s
105 0.394956 4 O s 141 -0.344443 5 O pz
Vector 29 Occ=0.000000D+00 E= 3.266415D-01
MO Center= 1.3D-01, 9.5D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.079142 2 S px 54 1.828139 2 S pz
14 1.108542 1 O s 138 -1.022101 5 O s
109 -0.607749 4 O s 80 0.521243 3 O s
10 -0.480528 1 O s 134 0.443053 5 O s
81 -0.405381 3 O px 17 -0.318822 1 O pz
Vector 30 Occ=0.000000D+00 E= 4.531854D-01
MO Center= 6.4D-01, 5.6D-01, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.860758 2 S pz 80 3.720955 3 O s
109 -3.259478 4 O s 49 2.812017 2 S py
83 2.213405 3 O pz 111 1.923499 4 O py
81 -0.973380 3 O px 110 0.932605 4 O px
54 -0.671239 2 S pz 17 -0.613690 1 O pz
Vector 31 Occ=0.000000D+00 E= 4.531885D-01
MO Center= -1.6D-02, 1.5D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.226666 2 S py 48 2.796014 2 S px
109 -2.793488 4 O s 14 2.509639 1 O s
138 2.425747 5 O s 50 -2.155900 2 S pz
80 -2.140539 3 O s 15 1.611140 1 O px
111 1.519218 4 O py 83 -1.284049 3 O pz
Vector 32 Occ=0.000000D+00 E= 4.531921D-01
MO Center= -6.3D-01, -7.1D-01, 6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.870736 2 S px 138 -3.534264 5 O s
14 3.473881 1 O s 15 2.230784 1 O px
49 -2.135259 2 S py 50 1.824218 2 S pz
140 -1.741327 5 O py 141 1.477250 5 O pz
52 -0.673160 2 S px 81 -0.625227 3 O px
Vector 33 Occ=0.000000D+00 E= 4.988012D-01
MO Center= -2.7D-04, -2.6D-04, 3.1D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.935592 2 S s 51 -3.134891 2 S s
14 0.918149 1 O s 80 0.919096 3 O s
109 0.918911 4 O s 138 0.917978 5 O s
10 -0.837509 1 O s 76 -0.837504 3 O s
105 -0.837496 4 O s 134 -0.837517 5 O s
Vector 34 Occ=0.000000D+00 E= 5.175272D-01
MO Center= 1.0D-04, 1.2D-04, -7.9D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.635570 1 O pz 81 0.632643 3 O px
140 -0.475452 5 O py 141 -0.447347 5 O pz
112 -0.432500 4 O pz 110 -0.427109 4 O px
111 0.314915 4 O py 13 -0.301962 1 O pz
77 -0.300523 3 O px 16 0.253857 1 O py
Vector 35 Occ=0.000000D+00 E= 5.175294D-01
MO Center= -3.3D-05, -3.7D-05, 1.0D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.668168 3 O py 16 0.635608 1 O py
139 0.611654 5 O px 110 -0.483897 4 O px
112 0.484073 4 O pz 78 0.317372 3 O py
141 -0.306197 5 O pz 12 -0.301996 1 O py
135 -0.290649 5 O px 17 -0.253898 1 O pz
center of mass
--------------
x = 0.00001637 y = 0.00001617 z = -0.00001687
moments of inertia (a.u.)
------------------
348.355670280782 -0.003790953885 0.004011804451
-0.003790953885 348.346423104531 -0.008367335930
0.004011804451 -0.008367335930 348.340944878388
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -25.000000 -25.000000 48.000000
1 1 0 0 0.000065 -0.000361 -0.000361 0.000786
1 0 1 0 0.000061 -0.000358 -0.000358 0.000776
1 0 0 1 -0.000064 0.000373 0.000373 -0.000810
2 2 0 0 -38.224910 -62.667773 -62.667773 87.110637
2 1 1 0 -0.000028 -0.000962 -0.000962 0.001896
2 1 0 1 0.000031 0.001019 0.001019 -0.002007
2 0 2 0 -38.224969 -62.670116 -62.670116 87.115262
2 0 1 1 -0.000110 -0.002147 -0.002147 0.004185
2 0 0 2 -38.225082 -62.671542 -62.671542 87.118002
Saving state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_10926/dft-b3lyp-S1O4-10926.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 29.4 date: Wed Jan 14 14:49:30 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10.5
Time prior to 1st pass: 10.5
Total DFT energy = -699.158400784818
One electron energy = -1506.159734412161
Coulomb energy = 606.008610433938
Exchange-Corr. energy = -60.679740703583
Nuclear repulsion energy = 261.672463896988
Numeric. integr. density = 49.999997779434
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.847734 -0.000029 0.000029 0.004018 -0.000010 0.000011
2 S 0.000057 0.000056 -0.000060 0.000000 0.000000 0.000000
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 31.1 date: Wed Jan 14 14:49:32 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11.9
Time prior to 1st pass: 11.9
Total DFT energy = -699.158401607634
One electron energy = -1505.228154450099
Coulomb energy = 605.526378894913
Exchange-Corr. energy = -60.671662543882
Nuclear repulsion energy = 261.215036491434
Numeric. integr. density = 49.999998078429
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.867734 -0.000029 0.000029 -0.003863 -0.000011 0.000009
2 S 0.000057 0.000056 -0.000060 0.000000 0.000000 0.000000
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 32.9 date: Wed Jan 14 14:49:33 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 13.4
Time prior to 1st pass: 13.4
Total DFT energy = -699.158417611197
One electron energy = -1505.692021380908
Coulomb energy = 605.766480717453
Exchange-Corr. energy = -60.675666952376
Nuclear repulsion energy = 261.442790004633
Numeric. integr. density = 49.999997918833
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 0.009971 0.000029 0.000004 0.000658 0.000011
2 S 0.000057 0.000056 -0.000060 0.000000 0.000000 0.000000
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 34.7 date: Wed Jan 14 14:49:35 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 14.9
Time prior to 1st pass: 14.9
Total DFT energy = -699.158417408838
One electron energy = -1505.692003828800
Coulomb energy = 605.766471280158
Exchange-Corr. energy = -60.675666595519
Nuclear repulsion energy = 261.442781735323
Numeric. integr. density = 49.999997933468
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.010029 0.000029 0.000004 -0.000677 0.000011
2 S 0.000057 0.000056 -0.000060 0.000000 0.000000 0.000000
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 36.4 date: Wed Jan 14 14:49:37 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 16.3
Time prior to 1st pass: 16.3
Total DFT energy = -699.158417407597
One electron energy = -1505.692003655498
Coulomb energy = 605.766471186894
Exchange-Corr. energy = -60.675666589302
Nuclear repulsion energy = 261.442781650309
Numeric. integr. density = 49.999997961384
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.010029 0.000004 -0.000011 0.000677
2 S 0.000057 0.000056 -0.000060 0.000000 0.000000 0.000000
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 38.1 date: Wed Jan 14 14:49:39 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 17.8
Time prior to 1st pass: 17.8
Total DFT energy = -699.158417612845
One electron energy = -1505.692021532516
Coulomb energy = 605.766480787014
Exchange-Corr. energy = -60.675666956826
Nuclear repulsion energy = 261.442790089483
Numeric. integr. density = 49.999997892267
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 -0.009971 0.000004 -0.000011 -0.000658
2 S 0.000057 0.000056 -0.000060 0.000000 0.000000 0.000000
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 39.9 date: Wed Jan 14 14:49:40 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 19.3
Time prior to 1st pass: 19.3
Total DFT energy = -699.158387670617
One electron energy = -1505.692532332531
Coulomb energy = 605.766745308847
Exchange-Corr. energy = -60.675689270816
Nuclear repulsion energy = 261.443088623883
Numeric. integr. density = 49.999997926790
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.003127 -0.000010 0.000011
2 S 0.010057 0.000056 -0.000060 0.006600 0.000020 -0.000021
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 41.7 date: Wed Jan 14 14:49:42 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 20.8
Time prior to 1st pass: 20.8
Total DFT energy = -699.158387602365
One electron energy = -1505.692610821220
Coulomb energy = 605.766788397367
Exchange-Corr. energy = -60.675691093528
Nuclear repulsion energy = 261.443125915015
Numeric. integr. density = 49.999997929777
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.003281 -0.000010 0.000010
2 S -0.009943 0.000056 -0.000060 -0.006705 0.000020 -0.000021
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 43.6 date: Wed Jan 14 14:49:44 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 22.3
Time prior to 1st pass: 22.3
Total DFT energy = -699.158387338055
One electron energy = -1505.692544863585
Coulomb energy = 605.766752795493
Exchange-Corr. energy = -60.675689824298
Nuclear repulsion energy = 261.443094554335
Numeric. integr. density = 49.999997937718
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000004 -0.000903 0.000012
2 S 0.000057 0.010056 -0.000060 0.000052 0.006699 0.000018
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 45.5 date: Wed Jan 14 14:49:46 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 23.9
Time prior to 1st pass: 23.9
Total DFT energy = -699.158387916199
One electron energy = -1505.692598138681
Coulomb energy = 605.766780669903
Exchange-Corr. energy = -60.675690531818
Nuclear repulsion energy = 261.443120084396
Numeric. integr. density = 49.999997915718
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000004 0.000882 0.000012
2 S 0.000057 -0.009944 -0.000060 0.000052 -0.006607 0.000018
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 47.4 date: Wed Jan 14 14:49:48 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 25.5
Time prior to 1st pass: 25.5
Total DFT energy = -699.158387988210
One electron energy = -1505.692599969778
Coulomb energy = 605.766781619189
Exchange-Corr. energy = -60.675690512607
Nuclear repulsion energy = 261.443120874986
Numeric. integr. density = 49.999997945149
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000004 -0.000011 -0.000882
2 S 0.000057 0.000056 0.009940 0.000051 -0.000003 0.006588
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 49.3 date: Wed Jan 14 14:49:50 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 27.0
Time prior to 1st pass: 27.0
Total DFT energy = -699.158387287448
One electron energy = -1505.692543294311
Coulomb energy = 605.766752045427
Exchange-Corr. energy = -60.675689855536
Nuclear repulsion energy = 261.443093816972
Numeric. integr. density = 49.999997912508
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000004 -0.000011 0.000903
2 S 0.000057 0.000056 -0.010060 0.000052 -0.000004 -0.006717
3 O 0.952605 -0.483742 -2.650652 0.000000 0.000000 0.000000
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 51.2 date: Wed Jan 14 14:49:52 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 28.5
Time prior to 1st pass: 28.5
Total DFT energy = -699.158415784545
One electron energy = -1505.536846585287
Coulomb energy = 605.686082048542
Exchange-Corr. energy = -60.674311354006
Nuclear repulsion energy = 261.366660106206
Numeric. integr. density = 49.999997968525
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.000234 0.000064 0.000420
2 S 0.000057 0.000056 -0.000060 -0.001132 0.000150 0.000690
3 O 0.962605 -0.483742 -2.650652 0.001026 -0.000197 -0.001012
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 53.0 date: Wed Jan 14 14:49:53 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 30.1
Time prior to 1st pass: 30.1
Total DFT energy = -699.158415620150
One electron energy = -1505.847640964915
Coulomb energy = 605.847133696199
Exchange-Corr. energy = -60.677034260057
Nuclear repulsion energy = 261.519125908623
Numeric. integr. density = 49.999997883132
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000252 -0.000086 -0.000404
2 S 0.000057 0.000056 -0.000060 0.001171 -0.000112 -0.000741
3 O 0.942605 -0.483742 -2.650652 -0.001037 0.000172 0.001011
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 55.0 date: Wed Jan 14 14:49:55 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 31.6
Time prior to 1st pass: 31.6
Total DFT energy = -699.158417169106
One electron energy = -1505.771076875707
Coulomb energy = 605.807501052567
Exchange-Corr. energy = -60.676369150001
Nuclear repulsion energy = 261.481527804036
Numeric. integr. density = 49.999997891570
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000043 0.000160 -0.000025
2 S 0.000057 0.000056 -0.000060 0.000150 -0.000939 -0.000383
3 O 0.952605 -0.473742 -2.650652 -0.000188 0.000747 0.000508
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 56.9 date: Wed Jan 14 14:49:57 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 33.2
Time prior to 1st pass: 33.2
Total DFT energy = -699.158416910610
One electron energy = -1505.613083316644
Coulomb energy = 605.725536733066
Exchange-Corr. energy = -60.674969532072
Nuclear repulsion energy = 261.404099205040
Numeric. integr. density = 49.999997958565
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.000029 -0.000180 0.000047
2 S 0.000057 0.000056 -0.000060 -0.000111 0.000981 0.000344
3 O 0.952605 -0.493742 -2.650652 0.000182 -0.000778 -0.000522
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 58.7 date: Wed Jan 14 14:49:59 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 34.7
Time prior to 1st pass: 34.7
Total DFT energy = -699.158403254040
One electron energy = -1506.125705063617
Coulomb energy = 605.991005037360
Exchange-Corr. energy = -60.679445270412
Nuclear repulsion energy = 261.655742042629
Numeric. integr. density = 49.999997724777
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000199 -0.000046 -0.000008
2 S 0.000057 0.000056 -0.000060 0.000757 -0.000355 -0.002961
3 O 0.952605 -0.483742 -2.640652 -0.001037 0.000510 0.003531
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 60.6 date: Wed Jan 14 14:50:01 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 36.3
Time prior to 1st pass: 36.3
Total DFT energy = -699.158403711426
One electron energy = -1505.261650463661
Coulomb energy = 605.543707088666
Exchange-Corr. energy = -60.671949124266
Nuclear repulsion energy = 261.231488787836
Numeric. integr. density = 49.999998131870
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.000184 0.000025 0.000030
2 S 0.000057 0.000056 -0.000060 -0.000675 0.000373 0.002813
3 O 0.952605 -0.483742 -2.660652 0.000985 -0.000518 -0.003433
4 O 0.952592 2.537351 0.906488 0.000000 0.000000 0.000000
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 62.5 date: Wed Jan 14 14:50:03 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 37.8
Time prior to 1st pass: 37.8
Total DFT energy = -699.158415797814
One electron energy = -1505.536847336629
Coulomb energy = 605.686082375633
Exchange-Corr. energy = -60.674311366316
Nuclear repulsion energy = 261.366660529497
Numeric. integr. density = 49.999997969139
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.000236 -0.000404 -0.000130
2 S 0.000057 0.000056 -0.000060 -0.001132 -0.000661 -0.000264
3 O 0.952605 -0.483742 -2.650652 0.000177 0.000032 0.000038
4 O 0.962592 2.537351 0.906488 0.001026 0.000966 0.000360
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 64.5 date: Wed Jan 14 14:50:05 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 39.4
Time prior to 1st pass: 39.4
Total DFT energy = -699.158415601722
One electron energy = -1505.847640057681
Coulomb energy = 605.847133216276
Exchange-Corr. energy = -60.677034239531
Nuclear repulsion energy = 261.519125479214
Numeric. integr. density = 49.999997883873
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000252 0.000386 0.000152
2 S 0.000057 0.000056 -0.000060 0.001171 0.000709 0.000225
3 O 0.952605 -0.483742 -2.650652 -0.000186 -0.000062 -0.000051
4 O 0.942592 2.537351 0.906488 -0.001039 -0.000971 -0.000332
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 66.3 date: Wed Jan 14 14:50:07 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 40.9
Time prior to 1st pass: 40.9
Total DFT energy = -699.158404898655
One electron energy = -1505.279965793251
Coulomb energy = 605.553181596792
Exchange-Corr. energy = -60.672105849004
Nuclear repulsion energy = 261.240485146808
Numeric. integr. density = 49.999998059071
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.000176 -0.000014 -0.000053
2 S 0.000057 0.000056 -0.000060 -0.000646 -0.002654 -0.000655
3 O 0.952605 -0.483742 -2.650652 -0.000040 -0.000100 -0.000234
4 O 0.952592 2.547351 0.906488 0.000942 0.003201 0.000920
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 68.2 date: Wed Jan 14 14:50:09 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 42.5
Time prior to 1st pass: 42.5
Total DFT energy = -699.158404417320
One electron energy = -1506.107114976725
Coulomb energy = 605.981387632020
Exchange-Corr. energy = -60.679283966940
Nuclear repulsion energy = 261.646606894325
Numeric. integr. density = 49.999997795660
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000191 -0.000008 0.000075
2 S 0.000057 0.000056 -0.000060 0.000724 0.002785 0.000649
3 O 0.952605 -0.483742 -2.650652 0.000033 0.000070 0.000222
4 O 0.952592 2.527351 0.906488 -0.000994 -0.003292 -0.000924
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 70.1 date: Wed Jan 14 14:50:11 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 44.0
Time prior to 1st pass: 44.0
Total DFT energy = -699.158415753156
One electron energy = -1505.544331733612
Coulomb energy = 605.689955129513
Exchange-Corr. energy = -60.674375721507
Nuclear repulsion energy = 261.370336572450
Numeric. integr. density = 49.999997987979
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.000059 -0.000075 0.000164
2 S 0.000057 0.000056 -0.000060 -0.000224 -0.000629 -0.001149
3 O 0.952605 -0.483742 -2.650652 -0.000058 -0.000423 -0.000196
4 O 0.952592 2.537351 0.916488 0.000339 0.000920 0.001014
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 72.0 date: Wed Jan 14 14:50:12 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 45.5
Time prior to 1st pass: 45.5
Total DFT energy = -699.158415996821
One electron energy = -1505.840115173173
Coulomb energy = 605.843239107590
Exchange-Corr. energy = -60.676969157200
Nuclear repulsion energy = 261.515429225962
Numeric. integr. density = 49.999997863127
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000073 0.000053 -0.000143
2 S 0.000057 0.000056 -0.000060 0.000266 0.000675 0.001105
3 O 0.952605 -0.483742 -2.650652 0.000050 0.000398 0.000185
4 O 0.952592 2.537351 0.896488 -0.000353 -0.000924 -0.000982
5 O 0.952521 -2.053595 1.744154 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 73.9 date: Wed Jan 14 14:50:14 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 47.1
Time prior to 1st pass: 47.1
Total DFT energy = -699.158415903464
One electron energy = -1505.536852878515
Coulomb energy = 605.686085113748
Exchange-Corr. energy = -60.674311448300
Nuclear repulsion energy = 261.366663309602
Numeric. integr. density = 49.999997991618
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.000236 0.000308 -0.000260
2 S 0.000057 0.000056 -0.000060 -0.001132 0.000571 -0.000489
3 O 0.952605 -0.483742 -2.650652 0.000178 -0.000042 0.000051
4 O 0.952592 2.537351 0.906488 0.000176 -0.000059 0.000034
5 O 0.962521 -2.053595 1.744154 0.001015 -0.000778 0.000663
atom: 5 xyz: 1(-) wall time: 75.8 date: Wed Jan 14 14:50:16 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 48.7
Time prior to 1st pass: 48.7
Total DFT energy = -699.158415485476
One electron energy = -1505.847634433476
Coulomb energy = 605.847130428175
Exchange-Corr. energy = -60.677034152064
Nuclear repulsion energy = 261.519122671890
Numeric. integr. density = 49.999997860235
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000253 -0.000331 0.000283
2 S 0.000057 0.000056 -0.000060 0.001171 -0.000538 0.000453
3 O 0.952605 -0.483742 -2.650652 -0.000186 0.000015 -0.000065
4 O 0.952592 2.537351 0.906488 -0.000188 0.000065 -0.000003
5 O 0.942521 -2.053595 1.744154 -0.001050 0.000790 -0.000668
atom: 5 xyz: 2(+) wall time: 77.7 date: Wed Jan 14 14:50:18 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 50.2
Time prior to 1st pass: 50.2
Total DFT energy = -699.158408908188
One electron energy = -1506.027811083892
Coulomb energy = 605.940359340476
Exchange-Corr. energy = -60.678596215455
Nuclear repulsion energy = 261.607639050683
Numeric. integr. density = 49.999997822805
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000156 0.000049 0.000110
2 S 0.000057 0.000056 -0.000060 0.000587 -0.002092 0.001017
3 O 0.952605 -0.483742 -2.650652 0.000011 0.000100 0.000106
4 O 0.952592 2.537351 0.906488 0.000059 -0.000440 0.000223
5 O 0.952521 -2.043595 1.744154 -0.000813 0.002383 -0.001456
atom: 5 xyz: 2(-) wall time: 79.8 date: Wed Jan 14 14:50:20 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 51.9
Time prior to 1st pass: 51.9
Total DFT energy = -699.158409283800
One electron energy = -1505.358231289126
Coulomb energy = 605.593669603295
Exchange-Corr. energy = -60.672776239379
Nuclear repulsion energy = 261.278928641410
Numeric. integr. density = 49.999998026596
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.000142 -0.000069 -0.000089
2 S 0.000057 0.000056 -0.000060 -0.000523 0.002088 -0.001014
3 O 0.952605 -0.483742 -2.650652 -0.000019 -0.000126 -0.000120
4 O 0.952592 2.537351 0.906488 -0.000071 0.000437 -0.000188
5 O 0.952521 -2.063595 1.744154 0.000754 -0.002331 0.001412
atom: 5 xyz: 3(+) wall time: 81.7 date: Wed Jan 14 14:50:22 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 53.4
Time prior to 1st pass: 53.4
Total DFT energy = -699.158411558090
One electron energy = -1505.408368373094
Coulomb energy = 605.619607703566
Exchange-Corr. energy = -60.673206359516
Nuclear repulsion energy = 261.303555470955
Numeric. integr. density = 49.999998018179
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 -0.000120 0.000090 0.000102
2 S 0.000057 0.000056 -0.000060 -0.000443 0.001017 -0.001766
3 O 0.952605 -0.483742 -2.650652 -0.000067 0.000280 -0.000390
4 O 0.952592 2.537351 0.906488 -0.000011 0.000026 0.000181
5 O 0.952521 -2.053595 1.754154 0.000640 -0.001413 0.001873
atom: 5 xyz: 3(-) wall time: 83.6 date: Wed Jan 14 14:50:24 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Caching 1-el integrals
Time after variat. SCF: 55.0
Time prior to 1st pass: 55.0
Total DFT energy = -699.158411334951
One electron energy = -1505.977123742367
Coulomb energy = 605.914134530843
Exchange-Corr. energy = -60.678156814504
Nuclear repulsion energy = 261.582734691076
Numeric. integr. density = 49.999997837567
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.857734 -0.000029 0.000029 0.000133 -0.000110 -0.000082
2 S 0.000057 0.000056 -0.000060 0.000499 -0.001014 0.001747
3 O 0.952605 -0.483742 -2.650652 0.000059 -0.000312 0.000384
4 O 0.952592 2.537351 0.906488 -0.000001 -0.000019 -0.000150
5 O 0.952521 -2.053595 1.734154 -0.000691 0.001455 -0.001899
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.3940 0.0000 0.0000 -0.3204 -0.0000 0.0000 -0.0243 0.0036
2 0.0000 0.0667 -0.0000 -0.0000 -0.0893 0.0000 0.0075 0.0170
3 0.0000 -0.0000 0.0667 0.0000 0.0000 -0.0893 0.0412 -0.0036
4 -0.3204 -0.0000 0.0000 0.6652 0.0000 -0.0000 -0.1151 0.0131
5 -0.0000 -0.0893 0.0000 0.0000 0.6653 0.0000 0.0131 -0.0960
6 0.0000 0.0000 -0.0893 -0.0000 0.0000 0.6653 0.0716 -0.0364
7 -0.0243 0.0075 0.0412 -0.1151 0.0131 0.0716 0.1031 -0.0185
8 0.0036 0.0170 -0.0036 0.0131 -0.0960 -0.0364 -0.0185 0.0762
9 0.0192 -0.0036 -0.0019 0.0716 -0.0364 -0.2887 -0.1011 0.0515
10 -0.0244 -0.0395 -0.0141 -0.1151 -0.0685 -0.0245 0.0182 0.0047
11 -0.0183 -0.0003 -0.0064 -0.0685 -0.2720 -0.0652 -0.0037 -0.0085
12 -0.0066 -0.0064 0.0153 -0.0245 -0.0652 -0.1127 -0.0054 -0.0411
13 -0.0244 0.0320 -0.0272 -0.1151 0.0555 -0.0471 0.0182 -0.0028
14 0.0149 0.0059 0.0100 0.0555 -0.2090 0.1016 0.0015 0.0113
15 -0.0126 0.0100 0.0092 -0.0471 0.1016 -0.1757 -0.0063 0.0296
9 10 11 12 13 14 15
1 0.0192 -0.0244 -0.0183 -0.0066 -0.0244 0.0149 -0.0126
2 -0.0036 -0.0395 -0.0003 -0.0064 0.0320 0.0059 0.0100
3 -0.0019 -0.0141 -0.0064 0.0153 -0.0272 0.0100 0.0092
4 0.0716 -0.1151 -0.0685 -0.0245 -0.1151 0.0555 -0.0471
5 -0.0364 -0.0685 -0.2720 -0.0652 0.0555 -0.2090 0.1016
6 -0.2887 -0.0245 -0.0652 -0.1127 -0.0471 0.1016 -0.1757
7 -0.1011 0.0182 -0.0037 -0.0054 0.0182 0.0015 -0.0063
8 0.0515 0.0047 -0.0085 -0.0411 -0.0028 0.0113 0.0296
9 0.3482 0.0044 -0.0228 -0.0190 0.0058 0.0113 -0.0387
10 0.0044 0.1032 0.0968 0.0346 0.0182 0.0065 -0.0005
11 -0.0228 0.0968 0.3247 0.0922 -0.0062 -0.0439 0.0023
12 -0.0190 0.0346 0.0922 0.0998 0.0019 0.0206 0.0166
13 0.0058 0.0182 -0.0062 0.0019 0.1032 -0.0784 0.0666
14 0.0113 0.0065 -0.0439 0.0206 -0.0784 0.2357 -0.1434
15 -0.0387 -0.0005 0.0023 0.0166 0.0666 -0.1434 0.1886
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.8394 [ -8.8349]
d_dipole_x/ = -0.0000 [ -0.0001]
d_dipole_x/ = 0.0000 [ 0.0002]
d_dipole_x/ = 2.4332 [ 11.6873]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.8618 [ -4.1395]
d_dipole_x/ = 0.0623 [ 0.2993]
d_dipole_x/ = 0.3401 [ 1.6334]
d_dipole_x/ = -0.8618 [ -4.1395]
d_dipole_x/ = -0.3255 [ -1.5636]
d_dipole_x/ = -0.1166 [ -0.5598]
d_dipole_x/ = -0.8618 [ -4.1394]
d_dipole_x/ = 0.2636 [ 1.2659]
d_dipole_x/ = -0.2239 [ -1.0755]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0001]
d_dipole_y/ = -0.7403 [ -3.5558]
d_dipole_y/ = 0.0001 [ 0.0003]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 2.4325 [ 11.6839]
d_dipole_y/ = -0.0001 [ -0.0003]
d_dipole_y/ = 0.0622 [ 0.2986]
d_dipole_y/ = -0.7709 [ -3.7030]
d_dipole_y/ = -0.1726 [ -0.8291]
d_dipole_y/ = -0.3261 [ -1.5663]
d_dipole_y/ = -1.6066 [ -7.7169]
d_dipole_y/ = -0.3104 [ -1.4909]
d_dipole_y/ = 0.2639 [ 1.2677]
d_dipole_y/ = -1.3077 [ -6.2811]
d_dipole_y/ = 0.4827 [ 2.3184]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = 0.0000 [ 0.0002]
d_dipole_z/ = -0.7403 [ -3.5557]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = -0.0000 [ -0.0002]
d_dipole_z/ = 2.4328 [ 11.6851]
d_dipole_z/ = 0.3406 [ 1.6362]
d_dipole_z/ = -0.1733 [ -0.8326]
d_dipole_z/ = -1.6857 [ -8.0968]
d_dipole_z/ = -0.1165 [ -0.5595]
d_dipole_z/ = -0.3097 [ -1.4876]
d_dipole_z/ = -0.8502 [ -4.0838]
d_dipole_z/ = -0.2242 [ -1.0766]
d_dipole_z/ = 0.4825 [ 2.3177]
d_dipole_z/ = -1.1494 [ -5.5210]
triangle hessian written to
/dtemp/bylaska/SNWC/tntjob_10926/dft-b3lyp-S1O4-10926.hess
derivative dipole written to
/dtemp/bylaska/SNWC/tntjob_10926/dft-b3lyp-S1O4-10926.fd_ddipole
Deleting state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_10926/dft-b3lyp-S1O4-10926.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -2.8577343D+00 -2.9134992D-05 2.8843675D-05 1.5994910D+01
S 2 5.7338421D-05 5.6117149D-05 -6.0300782D-05 3.1972070D+01
O 3 9.5260520D-01 -4.8374198D-01 -2.6506519D+00 1.5994910D+01
O 4 9.5259211D-01 2.5373509D+00 9.0648800D-01 1.5994910D+01
O 5 9.5252064D-01 -2.0535949D+00 1.7441544D+00 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.46357D+01
2 2.71352D-04 4.17299D+00
3 2.28597D-03 -6.29407D-04 4.17294D+00
4 -1.41685D+01 -6.49791D-04 5.76400D-04 2.08064D+01
5 -5.09897D-04 -3.94793D+00 2.34247D-04 1.42952D-04 2.08092D+01
6 4.47842D-04 3.17563D-04 -3.94751D+00 -5.60269D-04 8.93088D-04 2.08078D+01
7 -1.51921D+00 4.69972D-01 2.57555D+00 -5.09086D+00 5.77731D-01 3.16505D+00 6.44725D+00
8 2.23312D-01 1.06172D+00 -2.23245D-01 5.77866D-01 -4.24596D+00 -1.60800D+00 -1.15444D+00 4.76586D+00
9 1.19829D+00 -2.23284D-01 -1.19933D-01 3.16587D+00 -1.60803D+00 -1.27648D+01 -6.32130D+00 3.21690D+00 2.17708D+01
10 -1.52575D+00 -2.46934D+00 -8.81923D-01 -5.09103D+00 -3.02984D+00 -1.08207D+00 1.13512D+00 2.93900D-01 2.76118D-01 6.45343D+00
11 -1.14713D+00 -1.74075D-02 -4.01077D-01 -3.03072D+00 -1.20273D+01 -2.88347D+00 -2.28680D-01 -5.32893D-01 -1.42607D+00 6.05317D+00
12 -4.13545D-01 -4.00493D-01 9.59392D-01 -1.08239D+00 -2.88323D+00 -4.98381D+00 -3.35464D-01 -2.56839D+00 -1.18969D+00 2.16291D+00
13 -1.52737D+00 1.99899D+00 -1.69760D+00 -5.09078D+00 2.45243D+00 -2.08265D+00 1.13534D+00 -1.77436D-01 3.62705D-01 1.13516D+00
14 9.29716D-01 3.68376D-01 6.24422D-01 2.45247D+00 -9.24283D+00 4.49087D+00 9.50611D-02 7.07798D-01 7.07411D-01 4.05334D-01
15 -7.90679D-01 6.23934D-01 5.73088D-01 -2.08257D+00 4.49085D+00 -7.76813D+00 -3.94970D-01 1.85057D+00 -2.41735D+00 -2.91794D-02
11 12 13 14 15
----- ----- ----- ----- -----
11 2.02988D+01
12 5.76360D+00 6.23899D+00
13 -3.86835D-01 1.16245D-01 6.45432D+00
14 -2.74438D+00 1.28514D+00 -4.89974D+00 1.47359D+01
15 1.42784D-01 1.03517D+00 4.16118D+00 -8.96641D+00 1.17918D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -17.76 -15.64 -5.97 1.72 3.76 8.86
1 -0.01298 -0.00115 0.04706 0.08778 0.00879 0.01527
2 0.03796 0.08284 0.14341 -0.06699 -0.02195 -0.00571
3 -0.07269 0.03628 -0.01856 0.01828 -0.16250 -0.01328
4 -0.01298 -0.00114 0.04713 0.08790 0.00882 0.01530
5 0.04887 0.08901 0.00930 0.00283 -0.00316 0.00502
6 -0.08792 0.04909 -0.00974 -0.00554 -0.01318 -0.00158
7 -0.02503 0.01166 0.03262 0.07762 0.15040 0.02799
8 0.05021 0.08468 -0.03799 0.00417 -0.01087 0.14805
9 -0.09245 0.05443 -0.00630 -0.00944 0.03909 -0.02312
10 -0.01778 -0.01042 0.16324 0.03351 -0.05517 0.00205
11 0.05317 0.09306 -0.03446 0.03352 0.00788 -0.03908
12 -0.09492 0.04732 -0.00930 -0.03438 0.02318 0.13581
13 0.00385 -0.00461 -0.05452 0.15252 -0.06876 0.01586
14 0.05388 0.09496 -0.03362 0.04046 0.01228 -0.08315
15 -0.09111 0.05803 -0.00477 0.00346 0.04737 -0.10572
7 8 9 10 11 12
Frequency 402.97 403.11 568.49 568.62 569.01 884.48
1 -0.00009 -0.00002 -0.00605 0.02080 0.10978 -0.12523
2 0.05109 -0.11407 0.07491 0.08404 -0.01180 -0.00001
3 0.11414 0.05117 0.08463 -0.07278 0.01850 -0.00003
4 -0.00003 0.00002 -0.00411 0.01421 0.07490 0.00004
5 -0.00000 -0.00002 -0.05044 -0.05661 0.00799 0.00006
6 -0.00002 0.00000 -0.05701 0.04907 -0.01244 -0.00002
7 0.11457 0.02816 0.06522 -0.05169 -0.07639 0.04163
8 -0.02211 0.12114 0.04490 0.09970 -0.02943 -0.02124
9 0.04516 -0.01208 -0.07981 0.01251 -0.07775 -0.11586
10 -0.08156 0.08515 -0.05717 -0.05060 -0.08341 0.04170
11 0.05751 0.00077 -0.09350 0.00562 0.06182 0.11089
12 -0.07519 -0.09152 0.02457 -0.10100 0.04480 0.03971
13 -0.03288 -0.11323 0.00622 0.05313 -0.09956 0.04175
14 -0.08652 -0.00799 0.07479 -0.07589 -0.03657 -0.08978
15 -0.08395 0.05255 0.08490 0.06293 0.03944 0.07625
13 14 15
Frequency 1009.59 1009.87 1009.89
1 0.15240 0.01319 0.02273
2 -0.00143 -0.00615 0.01313
3 0.00203 -0.01315 -0.00593
4 -0.12077 -0.01044 -0.01803
5 0.01203 0.05172 -0.11047
6 -0.01703 0.11064 0.04993
7 0.02452 0.04500 0.01497
8 -0.00657 -0.02840 0.00662
9 -0.02617 -0.13497 -0.04168
10 0.02774 -0.02829 0.03580
11 0.03418 -0.08484 0.10280
12 0.01475 -0.04127 0.02609
13 0.03700 -0.00900 -0.03741
14 -0.05022 0.01591 0.09845
15 0.04346 -0.03193 -0.07837
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -17.762 || -0.124 0.466 -0.839
2 -15.644 || 0.011 -0.850 -0.469
3 -5.970 || -0.450 -0.091 0.093
4 1.722 || -0.839 -0.026 0.053
5 3.765 || -0.084 0.030 0.128
6 8.859 || -0.146 -0.049 0.015
7 402.966 || 0.000 0.000 -0.000
8 403.114 || 0.000 0.001 -0.001
9 568.492 || -0.035 -0.427 -0.483
10 568.624 || 0.120 -0.479 0.415
11 569.009 || 0.633 0.068 -0.106
12 884.483 || 0.002 0.001 -0.001
13 1009.586 || -3.344 0.333 -0.472
14 1009.868 || 0.289 -1.432 -3.063
15 1009.887 || -0.499 -3.059 1.383
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -17.762 || 0.040624 0.937 39.602 3.637
2 -15.644 || 0.040840 0.942 39.813 3.656
3 -5.970 || 0.009513 0.219 9.273 0.852
4 1.722 || 0.030690 0.708 29.918 2.748
5 3.765 || 0.001056 0.024 1.029 0.095
6 8.859 || 0.001036 0.024 1.010 0.093
7 402.966 || 0.000000 0.000 0.000 0.000
8 403.114 || 0.000000 0.000 0.000 0.000
9 568.492 || 0.018055 0.417 17.601 1.616
10 568.624 || 0.018043 0.416 17.589 1.615
11 569.009 || 0.018043 0.416 17.589 1.615
12 884.483 || 0.000000 0.000 0.000 0.000
13 1009.586 || 0.499173 11.516 486.619 44.691
14 1009.868 || 0.499165 11.516 486.611 44.690
15 1009.887 || 0.499175 11.516 486.620 44.691
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.4754D-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 2.46230D+01
2 2.03498D-04 4.17377D+00
3 3.60688D-03 -5.05620D-04 4.17145D+00
4 -1.41681D+01 -3.72807D-04 5.84755D-04 2.08133D+01
5 -1.15089D-03 -3.94374D+00 1.25697D-04 3.52040D-04 2.08203D+01
6 6.69352D-04 -6.00410D-05 -3.94334D+00 -8.02438D-04 7.26326D-04 2.08194D+01
7 -1.52670D+00 4.70057D-01 2.57467D+00 -5.08632D+00 5.78521D-01 3.16740D+00 6.44633D+00
8 2.21238D-01 1.05899D+00 -2.22955D-01 5.77914D-01 -4.23923D+00 -1.60852D+00 -1.15448D+00 4.76279D+00
9 1.20006D+00 -2.23025D-01 -1.22043D-01 3.16660D+00 -1.60803D+00 -1.27562D+01 -6.32106D+00 3.21631D+00 2.17686D+01
10 -1.53138D+00 -2.46781D+00 -8.82007D-01 -5.08627D+00 -3.03170D+00 -1.08311D+00 1.13556D+00 2.94928D-01 2.78781D-01 6.45097D+00
11 -1.14920D+00 -2.11936D-02 -4.01930D-01 -3.03117D+00 -1.20190D+01 -2.88363D+00 -2.28846D-01 -5.34408D-01 -1.42672D+00 6.05264D+00
12 -4.13953D-01 -4.00629D-01 9.56625D-01 -1.08276D+00 -2.88485D+00 -4.97566D+00 -3.35817D-01 -2.56981D+00 -1.19168D+00 2.16350D+00
13 -1.53373D+00 1.99808D+00 -1.69709D+00 -5.08566D+00 2.45383D+00 -2.08383D+00 1.13595D+00 -1.78754D-01 3.65208D-01 1.13592D+00
14 9.29383D-01 3.64177D-01 6.25213D-01 2.45313D+00 -9.23423D+00 4.49118D+00 9.53444D-02 7.06142D-01 7.06915D-01 4.06519D-01
15 -7.90657D-01 6.24245D-01 5.69147D-01 -2.08329D+00 4.49173D+00 -7.75981D+00 -3.95935D-01 1.85062D+00 -2.41995D+00 -2.89561D-02
11 12 13 14 15
----- ----- ----- ----- -----
11 2.02959D+01
12 5.76378D+00 6.23653D+00
13 -3.89062D-01 1.17098D-01 6.45208D+00
14 -2.74749D+00 1.28532D+00 -4.89954D+00 1.47327D+01
15 1.41809D-01 1.03322D+00 4.16095D+00 -8.96718D+00 1.17886D+01
center of mass
--------------
x = 0.00001637 y = 0.00001617 z = -0.00001687
moments of inertia (a.u.)
------------------
348.355670280782 -0.003790953885 0.004011804451
-0.003790953885 348.346423104531 -0.008367335930
0.004011804451 -0.008367335930 348.340944878388
Rotational Constants
--------------------
A= 0.172823 cm-1 ( 0.248648 K)
B= 0.172816 cm-1 ( 0.248638 K)
C= 0.172810 cm-1 ( 0.248630 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 9.182 kcal/mol ( 0.014632 au)
Thermal correction to Energy = 11.780 kcal/mol ( 0.018773 au)
Thermal correction to Enthalpy = 12.373 kcal/mol ( 0.019717 au)
Total Entropy = 68.656 cal/mol-K
- Translational = 39.577 cal/mol-K (mol. weight = 95.9517)
- Rotational = 25.239 cal/mol-K (symmetry # = 1)
- Vibrational = 3.840 cal/mol-K
Cv (constant volume heat capacity) = 13.801 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 7.843 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 0.00190 0.00339 0.00396 0.10175 0.00422 0.00449
2 0.02398 0.01384 0.18109 -0.00699 -0.00928 -0.01306
3 -0.01004 -0.02145 -0.00729 0.00952 -0.18115 -0.01859
4 0.00190 0.00339 0.00396 0.10175 0.00422 0.00449
5 0.07190 0.03794 0.04150 -0.00199 -0.00560 -0.04534
6 -0.01178 -0.06310 -0.00033 0.00703 -0.04216 -0.06689
7 0.00839 -0.03116 -0.01322 0.10029 0.13376 -0.04578
8 0.17682 -0.04155 -0.00539 -0.00197 -0.00596 0.01163
9 -0.02860 -0.06101 0.00206 0.00651 0.00446 -0.09535
10 -0.04009 -0.00480 0.12569 0.09810 -0.04314 0.04848
11 0.05744 0.07592 -0.00491 0.00024 -0.00383 -0.07927
12 0.07279 -0.16078 0.00166 0.00462 0.00265 -0.01815
13 0.03739 0.04613 -0.10061 0.10686 -0.07797 0.01076
14 0.02933 0.10358 -0.00480 0.00077 -0.00333 -0.10068
15 -0.08129 -0.00917 0.00227 0.00748 0.00540 -0.13547
7 8 9 10 11 12
P.Frequency 402.97 403.11 568.43 568.56 569.03 884.48
1 -0.00009 -0.00004 -0.00474 0.01700 0.11046 -0.12524
2 0.05110 -0.11411 0.07446 0.08467 -0.00985 -0.00001
3 0.11416 0.05116 0.08508 -0.07303 0.01493 -0.00004
4 -0.00002 0.00000 -0.00322 0.01161 0.07537 0.00006
5 0.00001 0.00002 -0.05020 -0.05711 0.00667 0.00007
6 -0.00004 -0.00002 -0.05740 0.04931 -0.01006 -0.00003
7 0.11455 0.02814 0.06439 -0.04878 -0.07896 0.04166
8 -0.02210 0.12119 0.04415 0.10076 -0.02655 -0.02123
9 0.04512 -0.01210 -0.08087 0.01490 -0.07629 -0.11585
10 -0.08152 0.08509 -0.05800 -0.04790 -0.08440 0.04171
11 0.05751 0.00082 -0.09278 0.00308 0.06314 0.11088
12 -0.07522 -0.09154 0.02542 -0.10234 0.04097 0.03971
13 -0.03289 -0.11320 0.00478 0.05646 -0.09776 0.04176
14 -0.08653 -0.00792 0.07452 -0.07436 -0.04008 -0.08978
15 -0.08398 0.05253 0.08510 0.06190 0.04050 0.07625
13 14 15
P.Frequency 1009.49 1009.78 1009.80
1 0.15310 0.01247 0.01752
2 -0.00111 -0.00533 0.01347
3 0.00170 -0.01347 -0.00518
4 -0.12140 -0.00989 -0.01391
5 0.00937 0.04496 -0.11366
6 -0.01428 0.11362 0.04375
7 0.02542 0.04550 0.01157
8 -0.00671 -0.02786 0.00843
9 -0.02896 -0.13681 -0.03282
10 0.02841 -0.02652 0.03661
11 0.03622 -0.07906 0.10661
12 0.01503 -0.03981 0.02810
13 0.03574 -0.01169 -0.03789
14 -0.04713 0.02238 0.09869
15 0.04077 -0.03702 -0.07755
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.018 -0.688 0.112
2 -0.000 || -0.032 -0.363 0.604
3 0.000 || -0.038 -0.398 0.003
4 0.000 || -0.973 0.019 -0.067
5 0.000 || -0.040 0.054 0.405
6 0.000 || 0.043 -0.434 -0.640
7 402.966 || -0.000 0.000 -0.000
8 403.114 || 0.000 0.001 -0.001
9 568.428 || -0.027 -0.424 -0.485
10 568.564 || 0.098 -0.483 0.417
11 569.028 || 0.637 0.057 -0.085
12 884.483 || 0.002 0.001 -0.001
13 1009.487 || -3.360 0.259 -0.395
14 1009.781 || 0.274 -1.244 -3.145
15 1009.800 || -0.385 -3.146 1.211
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.021080 0.486 20.550 1.887
2 -0.000 || 0.021551 0.497 21.009 1.929
3 0.000 || 0.006941 0.160 6.767 0.621
4 0.000 || 0.041278 0.952 40.240 3.696
5 0.000 || 0.007291 0.168 7.108 0.653
6 0.000 || 0.025983 0.599 25.329 2.326
7 402.966 || 0.000000 0.000 0.000 0.000
8 403.114 || 0.000000 0.000 0.000 0.000
9 568.428 || 0.018048 0.416 17.594 1.616
10 568.564 || 0.018038 0.416 17.584 1.615
11 569.028 || 0.018067 0.417 17.613 1.618
12 884.483 || 0.000000 0.000 0.000 0.000
13 1009.487 || 0.499042 11.513 486.491 44.679
14 1009.781 || 0.499041 11.513 486.490 44.679
15 1009.800 || 0.499050 11.513 486.499 44.680
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 46.6s wall: 56.8s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=S1O4 charge=-2 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 16.000 2.023
3 8.000 1.576
4 8.000 1.576
5 8.000 1.576
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.85773435 -0.00002913 0.00002884 1.576
2 0.00005734 0.00005612 -0.00006030 2.023
3 0.95260520 -0.48374198 -2.65065185 1.576
4 0.95259211 2.53735085 0.90648800 1.576
5 0.95252064 -2.05359491 1.74415437 1.576
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 80, 0 ) 0
2 ( 53, 0 ) 0
3 ( 81, 0 ) 0
4 ( 80, 0 ) 0
5 ( 77, 0 ) 0
number of -cosmo- surface points = 371
molecular surface = 84.767 angstrom**2
molecular volume = 46.620 angstrom**3
G(cav/disp) = 1.284 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
Charge : -2
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: 153
number of shells: 59
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 10.0 434
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 284
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=b3lyp formula=S1O4 charge=-2 mult=1
Time after variat. SCF: 56.6
Time prior to 1st pass: 56.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45868880
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -699.1584208449 -9.61D+02 1.21D-07 1.23D-10 56.8
d= 0,ls=0.0,diis 2 -699.1584208451 -1.61D-10 8.24D-08 5.03D-10 57.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45867368
Stack Space remaining (MW): 45.87 45874252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -699.5518290778 -3.93D-01 3.32D-03 1.37D-02 57.4
d= 0,ls=0.0,diis 2 -699.5514548698 3.74D-04 5.18D-04 9.76D-03 57.8
d= 0,ls=0.0,diis 3 -699.5531710953 -1.72D-03 1.34D-04 7.91D-04 58.2
d= 0,ls=0.0,diis 4 -699.5530460689 1.25D-04 4.95D-05 1.67D-04 58.6
d= 0,ls=0.0,diis 5 -699.5530540570 -7.99D-06 8.70D-06 1.56D-05 59.0
Resetting Diis
d= 0,ls=0.0,diis 6 -699.5530395385 1.45D-05 2.12D-06 1.65D-07 59.4
d= 0,ls=0.0,diis 7 -699.5530384254 1.11D-06 3.33D-06 1.40D-07 59.8
d= 0,ls=0.0,diis 8 -699.5530380697 3.56D-07 2.22D-06 5.70D-07 60.2
Total DFT energy = -699.553038069732
One electron energy = -1527.603741833296
Coulomb energy = 606.915432163887
Exchange-Corr. energy = -60.740177829954
Nuclear repulsion energy = 261.443107307536
Numeric. integr. density = 49.999997799880
Total iterative time = 3.6s
COSMO solvation results
-----------------------
gas phase energy = -699.1584208451
sol phase energy = -699.5530380697
(electrostatic) solvation energy = 0.3946172246 ( 247.63 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-6.062862D+00
MO Center= -5.4D-05, 4.9D-05, -3.0D-05, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.689646 2 S px 36 0.369495 2 S px
40 0.156030 2 S py
Vector 10 Occ=2.000000D+00 E=-1.115102D+00
MO Center= 1.3D-03, -7.4D-04, -4.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.432539 2 S s 33 -0.242892 2 S s
6 0.196080 1 O s 72 0.196790 3 O s
101 0.196406 4 O s 130 0.196760 5 O s
10 0.152048 1 O s 76 0.152594 3 O s
105 0.152123 4 O s 134 0.152223 5 O s
Vector 11 Occ=2.000000D+00 E=-9.578635D-01
MO Center= 3.9D-01, -3.9D-01, -4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.426756 3 O s 130 -0.311342 5 O s
76 0.273506 3 O s 134 -0.199359 5 O s
Vector 12 Occ=2.000000D+00 E=-9.577122D-01
MO Center= 3.2D-01, 1.7D-01, 3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.373462 4 O s 130 -0.329927 5 O s
105 0.239046 4 O s 134 -0.211163 5 O s
72 -0.159057 3 O s
Vector 13 Occ=2.000000D+00 E=-9.575107D-01
MO Center= -7.1D-01, 2.2D-01, 8.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.448223 1 O s 10 0.286856 1 O s
101 -0.262639 4 O s 105 -0.168022 4 O s
2 -0.150604 1 O s
Vector 14 Occ=2.000000D+00 E=-5.671747D-01
MO Center= 1.9D-03, -8.8D-04, -3.7D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.480496 2 S s 33 -0.232300 2 S s
10 -0.212184 1 O s 76 -0.212604 3 O s
105 -0.212159 4 O s 134 -0.212126 5 O s
6 -0.204264 1 O s 72 -0.204512 3 O s
101 -0.204402 4 O s 130 -0.204538 5 O s
Vector 15 Occ=2.000000D+00 E=-4.623144D-01
MO Center= 2.7D-01, -3.8D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.250125 5 O s 47 -0.213618 2 S pz
46 0.211220 2 S py 130 0.190339 5 O s
132 -0.161079 5 O py
Vector 16 Occ=2.000000D+00 E=-4.622361D-01
MO Center= 2.8D-01, 3.3D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -0.216441 4 O s 46 0.214115 2 S py
47 0.213345 2 S pz 76 0.201925 3 O s
103 -0.176741 4 O py 75 -0.170502 3 O pz
101 -0.165262 4 O s 72 0.153737 3 O s
Vector 17 Occ=2.000000D+00 E=-4.621210D-01
MO Center= -5.5D-01, 5.4D-02, -2.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.300217 2 S px 10 0.255097 1 O s
7 -0.229044 1 O px 42 0.200924 2 S px
6 0.195111 1 O s 11 -0.162119 1 O px
3 -0.158025 1 O px
Vector 18 Occ=2.000000D+00 E=-3.442542D-01
MO Center= 1.2D-02, -4.5D-03, 2.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.183891 2 S dxz 73 0.182692 3 O px
9 0.180428 1 O pz 77 0.163962 3 O px
13 0.161598 1 O pz
Vector 19 Occ=2.000000D+00 E=-3.442124D-01
MO Center= 9.5D-03, -7.1D-03, -5.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.193888 3 O py 62 -0.183844 2 S dxy
8 0.180480 1 O py 131 0.177278 5 O px
78 -0.174248 3 O py 12 0.161700 1 O py
135 0.159029 5 O px
Vector 20 Occ=2.000000D+00 E=-3.294275D-01
MO Center= 2.2D-02, -3.7D-03, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.206480 1 O px 11 0.186082 1 O px
102 0.183137 4 O px 131 0.181402 5 O px
73 0.177434 3 O px 106 0.174413 4 O px
135 0.173355 5 O px 77 0.172121 3 O px
Vector 21 Occ=2.000000D+00 E=-3.293926D-01
MO Center= -2.4D-02, 9.5D-04, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.215523 4 O py 132 0.207132 5 O py
107 0.197455 4 O py 8 0.193424 1 O py
136 0.192732 5 O py 74 0.191040 3 O py
12 0.186998 1 O py 78 0.184592 3 O py
Vector 22 Occ=2.000000D+00 E=-3.293530D-01
MO Center= -1.4D-02, 1.2D-02, 2.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.207825 3 O pz 79 0.187862 3 O pz
133 0.188285 5 O pz 9 0.180286 1 O pz
104 0.179069 4 O pz 137 0.177555 5 O pz
13 0.174391 1 O pz 108 0.172936 4 O pz
Vector 23 Occ=2.000000D+00 E=-2.575609D-01
MO Center= 4.6D-01, -1.1D-01, -2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.266041 3 O py 74 0.253432 3 O py
108 0.232319 4 O pz 137 -0.222802 5 O pz
104 0.221507 4 O pz 133 -0.212321 5 O pz
70 0.175736 3 O py 136 -0.169379 5 O py
132 -0.161469 5 O py 100 0.153592 4 O pz
Vector 24 Occ=2.000000D+00 E=-2.574065D-01
MO Center= -2.2D-01, -2.3D-01, -7.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.266200 1 O pz 9 0.253937 1 O pz
135 0.232797 5 O px 77 -0.229382 3 O px
131 0.221798 5 O px 73 -0.218546 3 O px
5 0.176067 1 O pz 127 0.153796 5 O px
69 -0.151537 3 O px
Vector 25 Occ=2.000000D+00 E=-2.573206D-01
MO Center= -2.5D-01, 3.4D-01, 9.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.272133 1 O py 106 0.272666 4 O px
8 0.259537 1 O py 102 0.259956 4 O px
4 0.179951 1 O py 98 0.180243 4 O px
Vector 26 Occ=0.000000D+00 E= 3.097182D-03
MO Center= 3.0D-02, -1.4D-02, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.230793 2 S s 35 2.014575 2 S s
80 -1.021225 3 O s 109 -1.019746 4 O s
138 -1.024313 5 O s 14 -1.014147 1 O s
15 -0.278807 1 O px 83 -0.258033 3 O pz
111 0.247020 4 O py 140 -0.198049 5 O py
Vector 27 Occ=0.000000D+00 E= 4.576223D-02
MO Center= 2.2D-01, -1.1D-02, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.125548 2 S px 14 0.837250 1 O s
48 -0.361584 2 S px 80 -0.295523 3 O s
109 -0.286379 4 O s 10 -0.250892 1 O s
138 -0.222869 5 O s 139 -0.201094 5 O px
110 -0.196201 4 O px 81 -0.194786 3 O px
Vector 28 Occ=0.000000D+00 E= 4.585777D-02
MO Center= -1.2D-01, -1.4D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.595934 2 S pz 53 1.407048 2 S py
109 -0.678203 4 O s 80 0.656354 3 O s
50 -0.279045 2 S pz 49 -0.243072 2 S py
105 0.206788 4 O s 76 -0.200709 3 O s
17 -0.167371 1 O pz 141 -0.166327 5 O pz
Vector 29 Occ=0.000000D+00 E= 4.602575D-02
MO Center= -1.2D-01, 1.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.593873 2 S py 54 -1.403787 2 S pz
138 0.773585 5 O s 80 -0.387772 3 O s
109 -0.364643 4 O s 49 -0.277069 2 S py
50 0.245298 2 S pz 134 -0.238282 5 O s
82 -0.184083 3 O py 112 0.177511 4 O pz
Vector 30 Occ=0.000000D+00 E= 1.232840D-01
MO Center= -1.5D-01, -4.8D-01, 3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.349712 5 O s 48 3.142461 2 S px
50 2.748420 2 S pz 14 2.601438 1 O s
49 -1.862864 2 S py 140 -1.577423 5 O py
15 1.483343 1 O px 141 1.126663 5 O pz
80 0.974200 3 O s 81 -0.828776 3 O px
Vector 31 Occ=0.000000D+00 E= 1.233236D-01
MO Center= 3.5D-01, 6.0D-01, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.069357 2 S py 109 -3.691378 4 O s
50 1.956089 2 S pz 80 1.870036 3 O s
111 1.860470 4 O py 138 1.228968 5 O s
83 1.020694 3 O pz 141 -0.956182 5 O pz
110 0.847682 4 O px 16 -0.736461 1 O py
Vector 32 Occ=0.000000D+00 E= 1.233955D-01
MO Center= -1.9D-01, -1.3D-01, -4.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.249069 2 S px 80 -3.123580 3 O s
50 -3.079908 2 S pz 14 2.686738 1 O s
83 -1.743206 3 O pz 15 1.537877 1 O px
138 1.194933 5 O s 49 0.905545 2 S py
139 -0.908223 5 O px 109 -0.747201 4 O s
Vector 33 Occ=0.000000D+00 E= 1.466578D-01
MO Center= -9.8D-03, 3.9D-03, -2.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.233932 2 S s 51 -2.477911 2 S s
138 0.704858 5 O s 80 0.682635 3 O s
109 0.680194 4 O s 10 -0.669047 1 O s
76 -0.667120 3 O s 105 -0.668141 4 O s
134 -0.666827 5 O s 14 0.649620 1 O s
Vector 34 Occ=0.000000D+00 E= 1.703368D-01
MO Center= -7.8D-04, 2.4D-03, -2.1D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.567933 3 O px 17 0.538460 1 O pz
110 -0.518393 4 O px 141 -0.498675 5 O pz
140 -0.444498 5 O py 16 0.388699 1 O py
111 0.307877 4 O py 112 -0.291553 4 O pz
83 0.252560 3 O pz 82 -0.247661 3 O py
Vector 35 Occ=0.000000D+00 E= 1.704983D-01
MO Center= 1.3D-03, -1.4D-03, 5.6D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.629486 5 O px 82 0.610151 3 O py
112 -0.559690 4 O pz 16 -0.539180 1 O py
17 0.390427 1 O pz 110 0.357835 4 O px
81 0.272824 3 O px 135 0.269517 5 O px
78 -0.261692 3 O py 108 0.240479 4 O pz
Vector 36 Occ=0.000000D+00 E= 1.875888D-01
MO Center= 6.5D-02, -3.3D-02, -3.3D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.153031 2 S s 51 2.929805 2 S s
14 -2.241633 1 O s 109 -2.146191 4 O s
80 -2.089091 3 O s 138 -2.065145 5 O s
34 -1.293919 2 S s 15 -1.039711 1 O px
83 -0.965254 3 O pz 111 0.918269 4 O py
Vector 37 Occ=0.000000D+00 E= 1.921769D-01
MO Center= -3.0D-02, -2.0D-02, -6.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.846804 1 O s 48 2.839496 2 S px
109 -1.841936 4 O s 49 0.765283 2 S py
138 -0.669324 5 O s 80 -0.612293 3 O s
45 0.497767 2 S px 11 0.458499 1 O px
107 0.325932 4 O py 50 0.308213 2 S pz
Vector 38 Occ=0.000000D+00 E= 1.924165D-01
MO Center= -1.7D-02, 3.1D-02, 1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.632598 2 S py 109 -2.381111 4 O s
80 1.749533 3 O s 138 1.655244 5 O s
50 0.999431 2 S pz 48 -0.814590 2 S px
14 -0.775886 1 O s 46 0.468602 2 S py
137 -0.370856 5 O pz 106 0.312841 4 O px
Vector 39 Occ=0.000000D+00 E= 1.925488D-01
MO Center= -7.1D-03, 1.5D-02, -2.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.732490 2 S pz 138 -2.463096 5 O s
80 2.421943 3 O s 49 -1.024832 2 S py
47 0.488467 2 S pz 136 -0.357879 5 O py
108 -0.315225 4 O pz 13 -0.310408 1 O pz
79 0.293800 3 O pz 17 -0.243922 1 O pz
Vector 40 Occ=0.000000D+00 E= 2.338369D-01
MO Center= 2.7D-01, -2.1D-02, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.075770 5 O pz 140 1.033965 5 O py
112 -0.958211 4 O pz 82 -0.927834 3 O py
110 -0.782607 4 O px 16 -0.720676 1 O py
111 0.686340 4 O py 81 0.553100 3 O px
17 -0.466364 1 O pz 83 0.401956 3 O pz
Vector 41 Occ=0.000000D+00 E= 2.339637D-01
MO Center= -1.6D-01, -5.2D-03, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.444887 1 O pz 81 -1.335135 3 O px
112 -0.956605 4 O pz 139 0.893505 5 O px
82 -0.481382 3 O py 110 0.441203 4 O px
83 -0.418448 3 O pz 140 0.338100 5 O py
13 -0.318181 1 O pz 77 0.293264 3 O px
Vector 42 Occ=0.000000D+00 E= 2.339989D-01
MO Center= -9.9D-02, 2.2D-02, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.357310 1 O py 110 1.126206 4 O px
139 -1.114041 5 O px 82 -1.096388 3 O py
141 0.586566 5 O pz 112 -0.536658 4 O pz
12 -0.298688 1 O py 111 -0.251702 4 O py
106 -0.247724 4 O px 135 0.244244 5 O px
Vector 43 Occ=0.000000D+00 E= 2.709254D-01
MO Center= 8.3D-02, 6.4D-04, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.712701 1 O s 109 -5.651490 4 O s
138 -4.666410 5 O s 48 4.536308 2 S px
50 3.846811 2 S pz 80 3.279379 3 O s
52 2.172894 2 S px 54 1.889016 2 S pz
81 -1.877771 3 O px 140 -1.586959 5 O py
Vector 44 Occ=0.000000D+00 E= 2.709584D-01
MO Center= 4.7D-02, -4.2D-02, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.353719 3 O s 14 -5.374513 1 O s
109 -4.384323 4 O s 48 -3.638725 2 S px
49 3.550999 2 S py 50 3.277381 2 S pz
138 2.720320 5 O s 52 -1.771384 2 S px
110 1.746916 4 O px 53 1.730658 2 S py
Vector 45 Occ=0.000000D+00 E= 2.711660D-01
MO Center= -5.2D-02, -1.9D-03, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.285129 5 O s 109 -5.530886 4 O s
49 4.722098 2 S py 80 -4.209290 3 O s
50 -3.300452 2 S pz 14 2.580868 1 O s
53 2.317810 2 S py 82 -1.811335 3 O py
112 1.738650 4 O pz 48 1.702735 2 S px
Vector 46 Occ=0.000000D+00 E= 2.758381D-01
MO Center= -9.8D-02, 5.8D-02, -2.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.686260 2 S s 14 -3.245049 1 O s
109 -2.952905 4 O s 80 -2.869874 3 O s
138 -2.678552 5 O s 35 2.014682 2 S s
10 0.834409 1 O s 105 0.771088 4 O s
76 0.752321 3 O s 134 0.710112 5 O s
Vector 47 Occ=0.000000D+00 E= 2.884014D-01
MO Center= -1.3D-01, 3.2D-02, -1.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.953160 1 O s 48 6.630455 2 S px
15 4.876799 1 O px 109 -4.891618 4 O s
80 -3.702361 3 O s 10 -2.105102 1 O s
52 -2.110924 2 S px 111 2.028703 4 O py
83 -1.555861 3 O pz 49 1.369699 2 S py
Vector 48 Occ=0.000000D+00 E= 2.888588D-01
MO Center= 6.5D-02, 7.9D-02, -8.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.591403 3 O s 109 -8.022994 4 O s
50 5.197244 2 S pz 49 4.326452 2 S py
83 3.895846 3 O pz 111 3.453470 4 O py
76 -1.822232 3 O s 105 1.702527 4 O s
54 -1.653383 2 S pz 112 1.491272 4 O pz
Vector 49 Occ=0.000000D+00 E= 2.892518D-01
MO Center= 6.3D-02, -1.1D-01, 9.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.175875 5 O s 49 5.080167 2 S py
50 -4.325455 2 S pz 80 -4.060895 3 O s
109 -4.030948 4 O s 140 3.578339 5 O py
141 -3.051418 5 O pz 134 -2.163788 5 O s
14 -2.119971 1 O s 83 -1.957806 3 O pz
Vector 50 Occ=0.000000D+00 E= 3.641432D-01
MO Center= 4.0D-01, -8.2D-02, -3.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 8.302517 2 S px 14 4.488909 1 O s
109 -2.316481 4 O s 81 -1.696084 3 O px
139 -1.669272 5 O px 110 -1.481308 4 O px
49 1.448540 2 S py 10 1.290804 1 O s
138 -1.178683 5 O s 80 -1.019389 3 O s
Vector 51 Occ=0.000000D+00 E= 3.643049D-01
MO Center= -2.0D-01, -2.1D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.263886 2 S py 50 5.512742 2 S pz
109 -3.695686 4 O s 80 3.654703 3 O s
48 -1.562988 2 S px 141 -1.502556 5 O pz
16 -1.402356 1 O py 17 -1.233460 1 O pz
82 -1.097211 3 O py 140 -1.076748 5 O py
Vector 52 Occ=0.000000D+00 E= 3.644929D-01
MO Center= -2.2D-01, 3.0D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.434532 2 S pz 49 -5.550851 2 S py
138 -4.407889 5 O s 80 2.676187 3 O s
112 -1.670009 4 O pz 109 1.503034 4 O s
82 1.461851 3 O py 17 -1.436364 1 O pz
16 1.239237 1 O py 134 -1.232487 5 O s
Vector 53 Occ=0.000000D+00 E= 5.213349D-01
MO Center= -7.5D-05, 9.3D-05, -6.6D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.209672 2 S dxz 62 0.512805 2 S dxy
64 -0.460051 2 S dyy 66 0.458998 2 S dzz
57 0.332467 2 S dxz 13 0.187986 1 O pz
77 0.187676 3 O px
center of mass
--------------
x = 0.00001637 y = 0.00001617 z = -0.00001687
moments of inertia (a.u.)
------------------
348.355670280782 -0.003790953885 0.004011804451
-0.003790953885 348.346423104531 -0.008367335930
0.004011804451 -0.008367335930 348.340944878388
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -25.000000 -25.000000 48.000000
1 1 0 0 -0.008849 -0.004818 -0.004818 0.000786
1 0 1 0 0.004081 0.001652 0.001652 0.000776
1 0 0 1 -0.002299 -0.000745 -0.000745 -0.000810
2 2 0 0 -36.904761 -62.007699 -62.007699 87.110637
2 1 1 0 0.000644 -0.000626 -0.000626 0.001896
2 1 0 1 -0.001830 0.000088 0.000088 -0.002007
2 0 2 0 -36.897646 -62.006454 -62.006454 87.115262
2 0 1 1 -0.005459 -0.004822 -0.004822 0.004185
2 0 0 2 -36.901170 -62.009586 -62.009586 87.118002
Task times cpu: 3.7s wall: 4.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 4829 4863 1.47e+05 2.49e+04 9223 0 0 6105
number of processes/call 2.27e+00 4.39e+00 7.67e+00 0.00e+00 0.00e+00
bytes total: 1.58e+09 1.13e+08 4.26e+08 0.00e+00 0.00e+00 4.88e+04
bytes remote: 1.50e+09 9.40e+07 4.07e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 306872 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 54
current total bytes 0 0
maximum total bytes 80104 33195912
maximum total K-bytes 81 33196
maximum total M-bytes 1 34
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, 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: 60.2s wall: 89.9s
##################### 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.